##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III)
pyridine-2,6-dicarboxylic acid hexahydrate
;
_chemical_name_common     creatinineH.Cr(pydc)2.H2pydc.6H2O
_chemical_formula_moiety
                         'C4 H8 N3 O + , C14 H6 Cr N2 O8 - , C7 H5 N O4 , 6H2 O'
_chemical_formula_sum     'C25 H31 Cr N6 O19'
_chemical_formula_iupac
                          '(C4 H8 N3 O) [Cr (C7 H3 N O4)2] , C7 H5 N O4 , 6H2 O'
_chemical_formula_weight     771.56
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     9.0860(5)
_cell_length_b     13.6274(8)
_cell_length_c     14.7301(8)
_cell_angle_alpha     65.481(2)
_cell_angle_beta     74.685(2)
_cell_angle_gamma     77.644(2)
_cell_volume     1589.10(15)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     6379
_cell_measurement_theta_min     3.0
_cell_measurement_theta_max     31.5
_cell_measurement_temperature     90(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     violet
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.612
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     798
_exptl_absorpt_coefficient_mu     0.456
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.864
_exptl_absorpt_correction_T_max     0.956
_exptl_special_details
;
;
_diffrn_ambient_temperature     90(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEXII'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     8.3
_diffrn_reflns_number     20278
_diffrn_reflns_av_R_equivalents     0.0191
_diffrn_reflns_av_sigmaI/netI     0.0211
_diffrn_reflns_theta_min     2.70
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     7266
_reflns_number_gt     6654
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0306
_refine_ls_R_factor_gt     0.0279
_refine_ls_wR_factor_gt     0.0749
_refine_ls_wR_factor_ref     0.0769
_refine_ls_goodness_of_fit_ref     1.015
_refine_ls_restrained_S_all     1.015
_refine_ls_number_reflns     7266
_refine_ls_number_parameters     584
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0385P)²+0.9325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     <0.001
_refine_diff_density_max     0.414
_refine_diff_density_min     -0.455
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2007)'
_computing_cell_refinement     'SAINT (Bruker, 2007)'
_computing_data_reduction     'SAINT (Bruker, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cr Cr1 0.25265(2) 0.216209(16) 0.359634(15) 0.01061(6) Uani d . 1 . .
    O O1 0.36533(10) 0.23292(7) 0.45071(7) 0.01405(18) Uani d . 1 . .
    O O2 0.46030(11) 0.14296(8) 0.59416(7) 0.0175(2) Uani d . 1 . .
    O O3 0.15065(11) 0.14097(8) 0.30655(7) 0.01496(19) Uani d . 1 . .
    O O4 0.07696(12) -0.01935(8) 0.33737(8) 0.0200(2) Uani d . 1 . .
    O O5 0.43892(10) 0.22188(7) 0.25150(7) 0.01432(19) Uani d . 1 . .
    O O6 0.55182(11) 0.32381(8) 0.09398(7) 0.0181(2) Uani d . 1 . .
    O O7 0.05282(10) 0.26969(7) 0.43082(7) 0.01383(18) Uani d . 1 . .
    O O8 -0.14469(11) 0.40222(8) 0.41140(8) 0.0189(2) Uani d . 1 . .
    N N1 0.26631(12) 0.06706(9) 0.46327(8) 0.0116(2) Uani d . 1 . .
    N N2 0.21136(12) 0.36451(9) 0.25887(8) 0.0120(2) Uani d . 1 . .
    C C1 0.38970(14) 0.14811(10) 0.53165(10) 0.0130(2) Uani d . 1 . .
    C C2 0.32378(14) 0.04896(10) 0.54427(10) 0.0126(2) Uani d . 1 . .
    C C3 0.31731(15) -0.05060(11) 0.62527(10) 0.0154(3) Uani d . 1 . .
    H H3 0.3540(19) -0.0619(13) 0.6818(13) 0.016(4) Uiso d . 1 . .
    C C4 0.25291(15) -0.13028(11) 0.61755(10) 0.0166(3) Uani d . 1 . .
    H H4 0.2463(19) -0.1981(14) 0.6707(13) 0.017(4) Uiso d . 1 . .
    C C5 0.19581(15) -0.11032(11) 0.53165(11) 0.0156(3) Uani d . 1 . .
    H H5 0.150(2) -0.1614(14) 0.5244(13) 0.020(4) Uiso d . 1 . .
    C C6 0.20238(14) -0.00750(10) 0.45504(10) 0.0131(2) Uani d . 1 . .
    C C7 0.13731(14) 0.03755(11) 0.35899(10) 0.0140(2) Uani d . 1 . .
    C C8 0.44766(15) 0.30926(10) 0.16929(10) 0.0133(2) Uani d . 1 . .
    C C9 0.31394(14) 0.39718(10) 0.17162(10) 0.0128(2) Uani d . 1 . .
    C C10 0.28865(16) 0.49990(11) 0.09810(10) 0.0154(3) Uani d . 1 . .
    H H10 0.357(2) 0.5255(15) 0.0365(14) 0.023(4) Uiso d . 1 . .
    C C11 0.15425(16) 0.56585(11) 0.11809(10) 0.0164(3) Uani d . 1 . .
    H H11 0.135(2) 0.6360(15) 0.0687(14) 0.023(4) Uiso d . 1 . .
    C C12 0.04727(15) 0.52912(11) 0.20890(10) 0.0152(3) Uani d . 1 . .
    H H12 -0.0436(19) 0.5732(14) 0.2231(12) 0.015(4) Uiso d . 1 . .
    C C13 0.08062(14) 0.42558(10) 0.27889(10) 0.0127(2) Uani d . 1 . .
    C C14 -0.01527(15) 0.36454(10) 0.38121(10) 0.0134(2) Uani d . 1 . .
    O O13 0.05039(12) 1.18680(8) -0.06791(8) 0.0204(2) Uani d . 1 . .
    N N4 0.39073(15) 0.87378(10) 0.02195(10) 0.0175(2) Uani d . 1 . .
    H H4A 0.476(2) 0.8454(16) 0.0006(15) 0.029(5) Uiso d . 1 . .
    H H4B 0.340(2) 0.8382(16) 0.0802(16) 0.028(5) Uiso d . 1 . .
    N N5 0.19415(13) 1.02123(9) -0.00184(9) 0.0156(2) Uani d . 1 . .
    H H5A 0.140(2) 0.9944(16) 0.0570(16) 0.032(5) Uiso d . 1 . .
    N N6 0.39959(13) 1.03426(9) -0.12569(9) 0.0156(2) Uani d . 1 . .
    C C22 0.30056(16) 1.13631(11) -0.16289(11) 0.0172(3) Uani d . 1 . .
    H H22A 0.350(2) 1.1955(15) -0.1755(14) 0.024(4) Uiso d . 1 . .
    H H22B 0.2690(19) 1.1442(13) -0.2225(13) 0.015(4) Uiso d . 1 . .
    C C23 0.54951(16) 1.00844(13) -0.18301(11) 0.0193(3) Uani d . 1 . .
    H H23A 0.540(3) 0.9830(19) -0.2282(19) 0.051(7) Uiso d . 1 . .
    H H23B 0.617(3) 0.959(2) -0.1406(19) 0.055(7) Uiso d . 1 . .
    H H23C 0.599(3) 1.070(2) -0.217(2) 0.065(8) Uiso d . 1 . .
    C C24 0.33392(15) 0.97084(11) -0.03381(10) 0.0145(2) Uani d . 1 . .
    C C25 0.16432(16) 1.12269(11) -0.07475(10) 0.0161(3) Uani d . 1 . .
    O O9 0.22431(12) 0.75720(8) 0.21745(8) 0.0222(2) Uani d . 1 . .
    O O10 0.16856(11) 0.60735(8) 0.35557(7) 0.0185(2) Uani d . 1 . .
    H H10A 0.080(3) 0.6511(19) 0.3638(17) 0.045(6) Uiso d . 1 . .
    O O11 0.69061(11) 0.75755(8) -0.01882(8) 0.0204(2) Uani d . 1 . .
    O O12 0.86113(11) 0.60775(8) 0.00786(8) 0.0185(2) Uani d . 1 . .
    H H12A 0.915(3) 0.649(2) -0.0534(19) 0.051(7) Uiso d . 1 . .
    N N3 0.50100(13) 0.65317(9) 0.16037(9) 0.0143(2) Uani d . 1 . .
    C C15 0.25904(15) 0.66364(11) 0.27266(10) 0.0158(3) Uani d . 1 . .
    C C16 0.41037(15) 0.59999(11) 0.24827(10) 0.0149(3) Uani d . 1 . .
    C C17 0.44864(16) 0.49323(11) 0.31185(10) 0.0167(3) Uani d . 1 . .
    H H17 0.381(2) 0.4595(15) 0.3761(14) 0.024(4) Uiso d . 1 . .
    C C18 0.58702(16) 0.43822(11) 0.28135(11) 0.0181(3) Uani d . 1 . .
    H H18 0.613(2) 0.3676(16) 0.3202(14) 0.023(4) Uiso d . 1 . .
    C C19 0.68190(16) 0.49118(11) 0.18923(11) 0.0167(3) Uani d . 1 . .
    H H19 0.777(2) 0.4580(14) 0.1653(13) 0.021(4) Uiso d . 1 . .
    C C20 0.63432(15) 0.59888(11) 0.13218(10) 0.0145(2) Uani d . 1 . .
    C C21 0.73088(15) 0.66371(11) 0.03255(10) 0.0152(3) Uani d . 1 . .
    O O14 -0.28792(14) 0.61850(10) 0.36097(10) 0.0268(2) Uani d . 1 . .
    H H14A -0.377(3) 0.6268(19) 0.3838(18) 0.048(7) Uiso d . 1 . .
    H H14B -0.258(3) 0.553(2) 0.3801(17) 0.041(6) Uiso d . 1 . .
    O O15 -0.08716(12) 0.72137(9) 0.38192(8) 0.0220(2) Uani d . 1 . .
    H H15A -0.160(3) 0.6886(18) 0.3832(17) 0.040(6) Uiso d . 1 . .
    H H15B -0.098(3) 0.7271(18) 0.4335(18) 0.039(6) Uiso d . 1 . .
    O O16 0.00515(12) -0.05810(9) 0.18249(8) 0.0188(2) Uani d . 1 . .
    H H16A 0.008(3) -0.0312(19) 0.2190(18) 0.041(6) Uiso d . 1 . .
    H H16B 0.043(3) -0.122(2) 0.2076(18) 0.049(7) Uiso d . 1 . .
    O O17 -0.02251(12) 0.28295(9) 0.16386(8) 0.0189(2) Uani d . 1 . .
    H H17A -0.076(3) 0.2496(18) 0.1493(16) 0.039(6) Uiso d . 1 . .
    H H17B 0.029(3) 0.2388(19) 0.2012(18) 0.041(6) Uiso d . 1 . .
    O O18 0.59381(13) 0.31757(10) 0.57788(9) 0.0256(2) Uani d . 1 . .
    H H18A 0.571(3) 0.2635(19) 0.5733(16) 0.040(6) Uiso d . 1 . .
    H H18B 0.673(3) 0.3345(19) 0.5322(19) 0.048(7) Uiso d . 1 . .
    O O19 0.81371(13) 0.17421(9) 0.11655(9) 0.0220(2) Uani d . 1 . .
    H H19A 0.731(3) 0.215(2) 0.1020(18) 0.050(7) Uiso d . 1 . .
    H H19B 0.867(3) 0.1690(18) 0.0646(18) 0.043(6) Uiso d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cr1 N1 . 1.9733(11) y
    Cr1 N2 . 1.9769(11) y
    Cr1 O5 . 1.9842(9) y
    Cr1 O3 . 1.9942(10) y
    Cr1 O1 . 1.9947(9) y
    Cr1 O7 . 1.9974(9) y
    O1 C1 . 1.3009(15) ?
    O2 C1 . 1.2262(16) ?
    O3 C7 . 1.3106(16) ?
    O4 C7 . 1.2176(17) ?
    O5 C8 . 1.2975(15) ?
    O6 C8 . 1.2283(16) ?
    O7 C14 . 1.3039(16) ?
    O8 C14 . 1.2244(16) ?
    N1 C6 . 1.3329(17) ?
    N1 C2 . 1.3366(17) ?
    N2 C13 . 1.3365(17) ?
    N2 C9 . 1.3373(16) ?
    C1 C2 . 1.5160(18) ?
    C2 C3 . 1.3861(18) ?
    C3 C4 . 1.394(2) ?
    C3 H3 . 0.920(17) ?
    C4 C5 . 1.395(2) ?
    C4 H4 . 0.932(17) ?
    C5 C6 . 1.3886(18) ?
    C5 H5 . 0.934(18) ?
    C6 C7 . 1.5145(18) ?
    C8 C9 . 1.5172(18) ?
    C9 C10 . 1.3859(18) ?
    C10 C11 . 1.3949(19) ?
    C10 H10 . 0.927(19) ?
    C11 C12 . 1.3965(19) ?
    C11 H11 . 0.944(18) ?
    C12 C13 . 1.3858(18) ?
    C12 H12 . 0.942(17) ?
    C13 C14 . 1.5161(18) ?
    O13 C25 . 1.2149(17) ?
    N4 C24 . 1.3117(18) ?
    N4 H4A . 0.83(2) ?
    N4 H4B . 0.85(2) ?
    N5 C24 . 1.3731(17) ?
    N5 C25 . 1.3782(17) ?
    N5 H5A . 0.85(2) ?
    N6 C24 . 1.3259(17) ?
    N6 C23 . 1.4581(18) ?
    N6 C22 . 1.4616(17) ?
    C22 C25 . 1.5171(19) ?
    C22 H22A . 0.938(19) ?
    C22 H22B . 0.952(17) ?
    C23 H23A . 0.90(3) ?
    C23 H23B . 0.95(3) ?
    C23 H23C . 0.92(3) ?
    O9 C15 . 1.2204(17) ?
    O10 C15 . 1.3107(17) ?
    O10 H10A . 0.91(2) ?
    O11 C21 . 1.2184(17) ?
    O12 C21 . 1.3157(16) ?
    O12 H12A . 0.91(2) ?
    N3 C20 . 1.3390(17) ?
    N3 C16 . 1.3391(17) ?
    C15 C16 . 1.5031(18) ?
    C16 C17 . 1.3926(19) ?
    C17 C18 . 1.386(2) ?
    C17 H17 . 0.970(18) ?
    C18 C19 . 1.393(2) ?
    C18 H18 . 0.909(19) ?
    C19 C20 . 1.3942(19) ?
    C19 H19 . 0.935(18) ?
    C20 C21 . 1.5099(19) ?
    O14 H14A . 0.79(3) ?
    O14 H14B . 0.83(2) ?
    O15 H15A . 0.86(2) ?
    O15 H15B . 0.77(2) ?
    O16 H16A . 0.78(2) ?
    O16 H16B . 0.83(3) ?
    O17 H17A . 0.85(2) ?
    O17 H17B . 0.79(2) ?
    O18 H18A . 0.84(2) ?
    O18 H18B . 0.84(3) ?
    O19 H19A . 0.85(3) ?
    O19 H19B . 0.81(2) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N1 Cr1 N2 . . 172.88(4) y
    N1 Cr1 O5 . . 106.16(4) y
    N2 Cr1 O5 . . 79.39(4) y
    N1 Cr1 O3 . . 78.84(4) y
    N2 Cr1 O3 . . 96.78(4) y
    O5 Cr1 O3 . . 91.39(4) y
    N1 Cr1 O1 . . 79.13(4) y
    N2 Cr1 O1 . . 105.30(4) y
    O5 Cr1 O1 . . 93.27(4) y
    O3 Cr1 O1 . . 157.91(4) y
    N1 Cr1 O7 . . 96.08(4) y
    N2 Cr1 O7 . . 78.42(4) y
    O5 Cr1 O7 . . 157.76(4) y
    O3 Cr1 O7 . . 92.80(4) y
    O1 Cr1 O7 . . 91.01(4) ?
    C1 O1 Cr1 . . 117.31(8) ?
    C7 O3 Cr1 . . 117.92(8) ?
    C8 O5 Cr1 . . 117.46(8) ?
    C14 O7 Cr1 . . 117.96(8) ?
    C6 N1 C2 . . 123.01(11) ?
    C6 N1 Cr1 . . 118.48(9) ?
    C2 N1 Cr1 . . 118.06(9) ?
    C13 N2 C9 . . 123.11(11) ?
    C13 N2 Cr1 . . 118.99(9) ?
    C9 N2 Cr1 . . 117.84(9) ?
    O2 C1 O1 . . 126.04(12) ?
    O2 C1 C2 . . 120.05(11) ?
    O1 C1 C2 . . 113.91(11) ?
    N1 C2 C3 . . 120.18(12) ?
    N1 C2 C1 . . 111.06(11) ?
    C3 C2 C1 . . 128.76(12) ?
    C2 C3 C4 . . 117.72(12) ?
    C2 C3 H3 . . 119.9(11) ?
    C4 C3 H3 . . 122.4(10) ?
    C3 C4 C5 . . 121.20(12) ?
    C3 C4 H4 . . 120.1(10) ?
    C5 C4 H4 . . 118.7(11) ?
    C6 C5 C4 . . 117.61(12) ?
    C6 C5 H5 . . 118.9(11) ?
    C4 C5 H5 . . 123.5(11) ?
    N1 C6 C5 . . 120.24(12) ?
    N1 C6 C7 . . 111.66(11) ?
    C5 C6 C7 . . 128.04(12) ?
    O4 C7 O3 . . 125.86(12) ?
    O4 C7 C6 . . 121.13(12) ?
    O3 C7 C6 . . 112.99(11) ?
    O6 C8 O5 . . 125.49(12) ?
    O6 C8 C9 . . 120.42(11) ?
    O5 C8 C9 . . 114.09(11) ?
    N2 C9 C10 . . 119.86(12) ?
    N2 C9 C8 . . 111.14(11) ?
    C10 C9 C8 . . 129.00(12) ?
    C9 C10 C11 . . 118.03(12) ?
    C9 C10 H10 . . 122.6(11) ?
    C11 C10 H10 . . 119.4(11) ?
    C10 C11 C12 . . 121.08(12) ?
    C10 C11 H11 . . 118.9(11) ?
    C12 C11 H11 . . 120.0(11) ?
    C13 C12 C11 . . 117.60(12) ?
    C13 C12 H12 . . 120.7(10) ?
    C11 C12 H12 . . 121.7(10) ?
    N2 C13 C12 . . 120.29(12) ?
    N2 C13 C14 . . 110.86(11) ?
    C12 C13 C14 . . 128.84(12) ?
    O8 C14 O7 . . 124.76(12) ?
    O8 C14 C13 . . 121.81(12) ?
    O7 C14 C13 . . 113.42(11) ?
    C24 N4 H4A . . 120.6(14) ?
    C24 N4 H4B . . 120.3(13) ?
    H4A N4 H4B . . 119.1(19) ?
    C24 N5 C25 . . 110.51(11) ?
    C24 N5 H5A . . 123.0(14) ?
    C25 N5 H5A . . 126.3(14) ?
    C24 N6 C23 . . 125.88(12) ?
    C24 N6 C22 . . 110.40(11) ?
    C23 N6 C22 . . 123.72(11) ?
    N6 C22 C25 . . 102.34(11) ?
    N6 C22 H22A . . 110.6(11) ?
    C25 C22 H22A . . 111.4(11) ?
    N6 C22 H22B . . 111.1(10) ?
    C25 C22 H22B . . 110.6(10) ?
    H22A C22 H22B . . 110.6(15) ?
    N6 C23 H23A . . 111.2(15) ?
    N6 C23 H23B . . 112.8(15) ?
    H23A C23 H23B . . 110(2) ?
    N6 C23 H23C . . 109.5(17) ?
    H23A C23 H23C . . 109(2) ?
    H23B C23 H23C . . 104(2) ?
    N4 C24 N6 . . 126.64(13) ?
    N4 C24 N5 . . 122.86(13) ?
    N6 C24 N5 . . 110.49(11) ?
    O13 C25 N5 . . 125.75(13) ?
    O13 C25 C22 . . 128.00(13) ?
    N5 C25 C22 . . 106.25(11) ?
    C15 O10 H10A . . 107.6(14) ?
    C21 O12 H12A . . 110.0(15) ?
    C20 N3 C16 . . 117.38(11) ?
    O9 C15 O10 . . 124.43(13) ?
    O9 C15 C16 . . 122.17(12) ?
    O10 C15 C16 . . 113.34(12) ?
    N3 C16 C17 . . 123.71(12) ?
    N3 C16 C15 . . 114.63(11) ?
    C17 C16 C15 . . 121.64(12) ?
    C18 C17 C16 . . 118.11(13) ?
    C18 C17 H17 . . 121.6(11) ?
    C16 C17 H17 . . 120.3(11) ?
    C17 C18 C19 . . 119.22(13) ?
    C17 C18 H18 . . 119.9(12) ?
    C19 C18 H18 . . 120.8(12) ?
    C18 C19 C20 . . 118.15(13) ?
    C18 C19 H19 . . 122.6(11) ?
    C20 C19 H19 . . 119.2(11) ?
    N3 C20 C19 . . 123.42(12) ?
    N3 C20 C21 . . 114.59(11) ?
    C19 C20 C21 . . 122.00(12) ?
    O11 C21 O12 . . 124.35(13) ?
    O11 C21 C20 . . 122.94(12) ?
    O12 C21 C20 . . 112.71(11) ?
    H14A O14 H14B . . 109(2) ?
    H15A O15 H15B . . 110(2) ?
    H16A O16 H16B . . 106(2) ?
    H17A O17 H17B . . 108(2) ?
    H18A O18 H18B . . 104(2) ?
    H19A O19 H19B . . 108(2) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 Cr1 O1 C1 . . . . -2.46(9) ?
    N2 Cr1 O1 C1 . . . . 171.81(9) ?
    O5 Cr1 O1 C1 . . . . -108.30(9) ?
    O3 Cr1 O1 C1 . . . . -6.46(16) ?
    O7 Cr1 O1 C1 . . . . 93.54(9) ?
    N1 Cr1 O3 C7 . . . . 0.88(9) ?
    N2 Cr1 O3 C7 . . . . -173.43(9) ?
    O5 Cr1 O3 C7 . . . . 107.08(9) ?
    O1 Cr1 O3 C7 . . . . 4.89(16) ?
    O7 Cr1 O3 C7 . . . . -94.76(9) ?
    N1 Cr1 O5 C8 . . . . 172.87(9) ?
    N2 Cr1 O5 C8 . . . . -2.55(9) ?
    O3 Cr1 O5 C8 . . . . 94.09(9) ?
    O1 Cr1 O5 C8 . . . . -107.51(9) ?
    O7 Cr1 O5 C8 . . . . -6.78(16) ?
    N1 Cr1 O7 C14 . . . . -170.15(9) ?
    N2 Cr1 O7 C14 . . . . 5.26(9) ?
    O5 Cr1 O7 C14 . . . . 9.50(16) ?
    O3 Cr1 O7 C14 . . . . -91.09(9) ?
    O1 Cr1 O7 C14 . . . . 110.67(9) ?
    O5 Cr1 N1 C6 . . . . -90.96(10) ?
    O3 Cr1 N1 C6 . . . . -2.76(9) ?
    O1 Cr1 N1 C6 . . . . 178.77(10) ?
    O7 Cr1 N1 C6 . . . . 88.91(10) ?
    O5 Cr1 N1 C2 . . . . 96.49(9) ?
    O3 Cr1 N1 C2 . . . . -175.31(10) ?
    O1 Cr1 N1 C2 . . . . 6.22(9) ?
    O7 Cr1 N1 C2 . . . . -83.64(9) ?
    O5 Cr1 N2 C13 . . . . 179.09(10) ?
    O3 Cr1 N2 C13 . . . . 88.95(10) ?
    O1 Cr1 N2 C13 . . . . -90.40(10) ?
    O7 Cr1 N2 C13 . . . . -2.54(9) ?
    O5 Cr1 N2 C9 . . . . 1.70(9) ?
    O3 Cr1 N2 C9 . . . . -88.45(9) ?
    O1 Cr1 N2 C9 . . . . 92.21(9) ?
    O7 Cr1 N2 C9 . . . . -179.93(10) ?
    Cr1 O1 C1 O2 . . . . 177.87(10) ?
    Cr1 O1 C1 C2 . . . . -1.13(14) ?
    C6 N1 C2 C3 . . . . -0.63(19) ?
    Cr1 N1 C2 C3 . . . . 171.56(9) ?
    C6 N1 C2 C1 . . . . 179.57(11) ?
    Cr1 N1 C2 C1 . . . . -8.24(13) ?
    O2 C1 C2 N1 . . . . -173.12(11) ?
    O1 C1 C2 N1 . . . . 5.95(15) ?
    O2 C1 C2 C3 . . . . 7.1(2) ?
    O1 C1 C2 C3 . . . . -173.83(12) ?
    N1 C2 C3 C4 . . . . 1.51(19) ?
    C1 C2 C3 C4 . . . . -178.72(12) ?
    C2 C3 C4 C5 . . . . -0.50(19) ?
    C3 C4 C5 C6 . . . . -1.35(19) ?
    C2 N1 C6 C5 . . . . -1.34(19) ?
    Cr1 N1 C6 C5 . . . . -173.49(9) ?
    C2 N1 C6 C7 . . . . 176.01(11) ?
    Cr1 N1 C6 C7 . . . . 3.86(14) ?
    C4 C5 C6 N1 . . . . 2.27(19) ?
    C4 C5 C6 C7 . . . . -174.60(12) ?
    Cr1 O3 C7 O4 . . . . 179.27(10) ?
    Cr1 O3 C7 C6 . . . . 0.84(13) ?
    N1 C6 C7 O4 . . . . 178.53(12) ?
    C5 C6 C7 O4 . . . . -4.4(2) ?
    N1 C6 C7 O3 . . . . -2.96(15) ?
    C5 C6 C7 O3 . . . . 174.13(12) ?
    Cr1 O5 C8 O6 . . . . -176.91(10) ?
    Cr1 O5 C8 C9 . . . . 2.87(14) ?
    C13 N2 C9 C10 . . . . 1.76(19) ?
    Cr1 N2 C9 C10 . . . . 179.04(10) ?
    C13 N2 C9 C8 . . . . -177.99(11) ?
    Cr1 N2 C9 C8 . . . . -0.71(14) ?
    O6 C8 C9 N2 . . . . 178.40(12) ?
    O5 C8 C9 N2 . . . . -1.39(16) ?
    O6 C8 C9 C10 . . . . -1.3(2) ?
    O5 C8 C9 C10 . . . . 178.89(13) ?
    N2 C9 C10 C11 . . . . -0.54(19) ?
    C8 C9 C10 C11 . . . . 179.17(12) ?
    C9 C10 C11 C12 . . . . -0.8(2) ?
    C10 C11 C12 C13 . . . . 0.9(2) ?
    C9 N2 C13 C12 . . . . -1.60(19) ?
    Cr1 N2 C13 C12 . . . . -178.85(9) ?
    C9 N2 C13 C14 . . . . 177.15(11) ?
    Cr1 N2 C13 C14 . . . . -0.10(14) ?
    C11 C12 C13 N2 . . . . 0.21(19) ?
    C11 C12 C13 C14 . . . . -178.29(12) ?
    Cr1 O7 C14 O8 . . . . 172.16(10) ?
    Cr1 O7 C14 C13 . . . . -6.72(14) ?
    N2 C13 C14 O8 . . . . -174.56(12) ?
    C12 C13 C14 O8 . . . . 4.0(2) ?
    N2 C13 C14 O7 . . . . 4.35(15) ?
    C12 C13 C14 O7 . . . . -177.04(13) ?
    C24 N6 C22 C25 . . . . 1.04(14) ?
    C23 N6 C22 C25 . . . . -178.54(12) ?
    C23 N6 C24 N4 . . . . -0.3(2) ?
    C22 N6 C24 N4 . . . . -179.89(13) ?
    C23 N6 C24 N5 . . . . 178.95(12) ?
    C22 N6 C24 N5 . . . . -0.61(15) ?
    C25 N5 C24 N4 . . . . 179.15(12) ?
    C25 N5 C24 N6 . . . . -0.15(16) ?
    C24 N5 C25 O13 . . . . -179.32(13) ?
    C24 N5 C25 C22 . . . . 0.81(15) ?
    N6 C22 C25 O13 . . . . 179.04(13) ?
    N6 C22 C25 N5 . . . . -1.09(14) ?
    C20 N3 C16 C17 . . . . 1.25(19) ?
    C20 N3 C16 C15 . . . . -176.95(11) ?
    O9 C15 C16 N3 . . . . -1.70(19) ?
    O10 C15 C16 N3 . . . . 175.76(11) ?
    O9 C15 C16 C17 . . . . -179.95(13) ?
    O10 C15 C16 C17 . . . . -2.48(18) ?
    N3 C16 C17 C18 . . . . -1.4(2) ?
    C15 C16 C17 C18 . . . . 176.71(12) ?
    C16 C17 C18 C19 . . . . 0.1(2) ?
    C17 C18 C19 C20 . . . . 1.2(2) ?
    C16 N3 C20 C19 . . . . 0.16(19) ?
    C16 N3 C20 C21 . . . . -179.88(11) ?
    C18 C19 C20 N3 . . . . -1.4(2) ?
    C18 C19 C20 C21 . . . . 178.67(12) ?
    N3 C20 C21 O11 . . . . -0.66(19) ?
    C19 C20 C21 O11 . . . . 179.30(13) ?
    N3 C20 C21 O12 . . . . 179.64(11) ?
    C19 C20 C21 O12 . . . . -0.40(18) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N4 H4A O11 . 0.83(2) 2.08(2) 2.8934(16) 167.3(19)
    N4 H4B O9 . 0.85(2) 1.98(2) 2.8343(16) 178.5(8)
    O10 H10A O15 . 0.91(2) 1.63(2) 2.5382(15) 176(2)
    O14 H14B O8 . 0.83(2) 2.01(2) 2.8255(16) 169(2)
    O15 H15A O14 . 0.86(2) 1.82(2) 2.6718(17) 168(2)
    O16 H16A O4 . 0.78(2) 2.07(2) 2.8006(15) 156(2)
    O17 H17B O3 . 0.79(2) 1.99(2) 2.7758(14) 172(2)
    O18 H18A O2 . 0.84(2) 1.98(2) 2.7927(15) 162(2)
    O19 H19A O6 . 0.85(3) 1.95(3) 2.7763(15) 164(2)
    N5 H5A O16 1_565 0.85(2) 1.87(2) 2.7175(16) 175(2)
    O12 H12A O17 2_665 0.91(2) 1.66(3) 2.5720(14) 176(2)
    O14 H14A O18 2_566 0.79(3) 1.98(3) 2.7546(17) 167(2)
    O15 H15B O7 2_566 0.77(2) 2.16(2) 2.9105(15) 162(2)
    O16 H16B O9 1_545 0.83(3) 2.05(3) 2.8083(15) 152(2)
    O17 H17A O19 1_455 0.85(2) 1.84(2) 2.6916(16) 178(2)
    O18 H18B O8 1_655 0.84(3) 2.12(3) 2.9558(15) 171(2)
    O19 H19B O13 1_645 0.81(2) 2.17(2) 2.9531(16) 162(2)
    C5 H5 O7 2_556 0.94(2) 2.392(19) 3.251(2) 152.2(15)
    C10 H10 O6 2_665 0.929(19) 2.283(19) 3.0919(17) 145.4(18)
data_global
_journal_date_recd_electronic     2008-08-25
_journal_date_accepted     2008-08-28
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue     10
_journal_page_first     m1234
_journal_page_last     m1235
_journal_paper_category     QM
_journal_coeditor_code     SJ2533
_publ_contact_author_name     'Marilyn M. Olmstead'
_publ_contact_author_address
;
Department of Chemistry
University of California
One Shields Avenue
Davis, CA
USA
;
_publ_contact_author_email     'olmstead@chem.ucdavis.edu'
_publ_contact_author_fax     '530-752-8995'
_publ_contact_author_phone     '530-752-6668'
_publ_section_title
;
Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III)
pyridine-2,6-dicarboxylic acid hexahydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Aghabozorg, Hossein' .
;
Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran
;
    'Derikvand, Zohreh' .
;
Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran
;
    'Olmstead, Marilyn M.' .
;
Department of Chemistry, University of California, One Shields Avenue,
Davis, CA 95616-5292, USA
;
    'Attar Gharamaleki, Jafar' .
;
Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran
;
