##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Butylbis(dimethylglyoximato-κ²N,N')(pyridine-
κN)cobalt(III)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H28 Co N5 O4'
_chemical_formula_sum     'C17 H28 Co N5 O4'
_chemical_formula_iupac     '[Co (C4 H9) (C4 H7 N2 O2)2 (C5 H5 N)]'
_chemical_formula_weight     425.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P n'
_symmetry_space_group_name_Hall     'P -2yac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y, z+1/2'
_cell_length_a     8.365(2)
_cell_length_b     10.408(2)
_cell_length_c     11.487(3)
_cell_angle_alpha     90.00
_cell_angle_beta     91.768(4)
_cell_angle_gamma     90.00
_cell_volume     999.7(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1911
_cell_measurement_theta_min     2.64
_cell_measurement_theta_max     28.18
_cell_measurement_temperature     100(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.413
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     448
_exptl_absorpt_coefficient_mu     0.890
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2001)'
_exptl_absorpt_correction_T_min     0.8282
_exptl_absorpt_correction_T_max     0.8706
_exptl_special_details     ?
_diffrn_ambient_temperature     100(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 CCD area-detector'
_diffrn_measurement_method     'φ and w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5174
_diffrn_reflns_av_R_equivalents     0.0307
_diffrn_reflns_av_sigmaI/netI     0.0572
_diffrn_reflns_theta_min     2.64
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
2σ(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     3400
_reflns_number_gt     3144
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0464
_refine_ls_R_factor_gt     0.0423
_refine_ls_wR_factor_gt     0.0954
_refine_ls_wR_factor_ref     0.0995
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     3400
_refine_ls_number_parameters     256
_refine_ls_number_restraints     4
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0000P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.903
_refine_diff_density_min     -0.252
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1551 Friedel pairs'
_refine_ls_abs_structure_Flack     0.038(16)
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'
    'Co' 'Co' 0.3494 0.9721
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2001)'
_computing_cell_refinement     'SAINT (Bruker, 2001)'
_computing_data_reduction     'SAINT (Bruker, 2001)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'DIAMOND (Brandenburg, 1999)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C1 0.5829(5) 0.3423(5) 0.8074(3) 0.0196(11) Uani d . 1 1 . .
    C C2 0.5910(5) 0.2031(5) 0.8137(4) 0.0211(11) Uani d . 1 1 . .
    C C3 0.7089(6) 0.4250(5) 0.7546(4) 0.0340(13) Uani d . 1 1 . .
    H H3A 0.7145 0.4059 0.6713 0.051 Uiso calc R 1 1 . .
    H H3B 0.8127 0.4073 0.7931 0.051 Uiso calc R 1 1 . .
    H H3C 0.6815 0.5157 0.7650 0.051 Uiso calc R 1 1 . .
    C C4 0.7261(5) 0.1253(5) 0.7673(4) 0.0334(12) Uani d . 1 1 . .
    H H4A 0.7155 0.0357 0.7922 0.050 Uiso calc R 1 1 . .
    H H4B 0.8282 0.1600 0.7974 0.050 Uiso calc R 1 1 . .
    H H4C 0.7229 0.1294 0.6820 0.050 Uiso calc R 1 1 . .
    C C5 0.0468(5) 0.1913(5) 1.0286(4) 0.0224(11) Uani d . 1 1 . .
    C C6 0.0360(5) 0.3328(5) 1.0188(3) 0.0218(12) Uani d . 1 1 . .
    C C7 -0.0980(6) 0.4091(5) 1.0639(4) 0.0284(12) Uani d . 1 1 . .
    H H7A -0.0928 0.4970 1.0336 0.043 Uiso calc R 1 1 . .
    H H7B -0.0903 0.4110 1.1492 0.043 Uiso calc R 1 1 . .
    H H7C -0.1998 0.3698 1.0388 0.043 Uiso calc R 1 1 . .
    C C8 -0.0731(6) 0.1105(5) 1.0866(4) 0.0323(12) Uani d . 1 1 . .
    H H8A -0.0743 0.0245 1.0518 0.048 Uiso calc R 1 1 . .
    H H8B -0.1792 0.1496 1.0764 0.048 Uiso calc R 1 1 . .
    H H8C -0.0451 0.1039 1.1698 0.048 Uiso calc R 1 1 . .
    C C9 0.1611(4) 0.1295(4) 0.7124(3) 0.0202(8) Uani d . 1 1 . .
    H H9 0.1899 0.0561 0.7576 0.024 Uiso calc R 1 1 . .
    C C10 0.0893(4) 0.1114(4) 0.6052(3) 0.0235(8) Uani d . 1 1 . .
    H H10 0.0691 0.0272 0.5765 0.028 Uiso calc R 1 1 . .
    C C11 0.0463(5) 0.2182(4) 0.5392(3) 0.0234(9) Uani d . 1 1 . .
    H H11 -0.0039 0.2082 0.4644 0.028 Uiso calc R 1 1 . .
    C C12 0.0774(5) 0.3386(4) 0.5834(3) 0.0237(8) Uani d . 1 1 . .
    H H12 0.0491 0.4133 0.5399 0.028 Uiso calc R 1 1 . .
    C C13 0.1511(4) 0.3484(4) 0.6931(3) 0.0222(8) Uani d . 1 1 . .
    H H13 0.1725 0.4316 0.7238 0.027 Uiso calc R 1 1 . .
    C C14 0.4381(5) 0.2916(4) 1.0654(4) 0.0230(10) Uani d . 1 1 . .
    H H14A 0.5480 0.2602 1.0529 0.028 Uiso calc R 1 1 . .
    H H14B 0.4463 0.3853 1.0789 0.028 Uiso calc R 1 1 . .
    C C15 0.3839(4) 0.2318(4) 1.1776(3) 0.0197(8) Uani d . 1 1 . .
    H H15A 0.3773 0.1374 1.1682 0.024 Uiso calc R 1 1 . .
    H H15B 0.2757 0.2640 1.1949 0.024 Uiso calc R 1 1 . .
    C C16 0.4999(5) 0.2642(4) 1.2799(3) 0.0255(9) Uani d . 1 1 . .
    H H16A 0.6055 0.2256 1.2650 0.031 Uiso calc R 1 1 . .
    H H16B 0.5139 0.3585 1.2840 0.031 Uiso calc R 1 1 . .
    C C17 0.4431(6) 0.2162(4) 1.3960(3) 0.0351(10) Uani d . 1 1 . .
    H H17A 0.5216 0.2394 1.4576 0.053 Uiso calc R 1 1 . .
    H H17B 0.4312 0.1226 1.3933 0.053 Uiso calc R 1 1 . .
    H H17C 0.3398 0.2556 1.4124 0.053 Uiso calc R 1 1 . .
    N N1 0.4540(4) 0.3883(4) 0.8523(3) 0.0197(9) Uani d . 1 1 . .
    N N2 0.4708(4) 0.1519(4) 0.8647(3) 0.0198(9) Uani d . 1 1 . .
    N N3 0.1770(4) 0.1474(4) 0.9832(3) 0.0186(9) Uani d . 1 1 . .
    N N4 0.1586(4) 0.3816(4) 0.9692(3) 0.0174(9) Uani d . 1 1 . .
    N N5 0.1929(5) 0.2471(3) 0.7568(3) 0.0181(8) Uani d . 1 1 . .
    O O1 0.1700(4) 0.5107(3) 0.9556(2) 0.0255(8) Uani d D 1 1 . .
    O O2 0.2086(4) 0.0191(3) 0.9865(2) 0.0259(8) Uani d . 1 1 . .
    O O3 0.4583(4) 0.0245(3) 0.8781(3) 0.0266(8) Uani d D 1 1 . .
    O O4 0.4259(4) 0.5151(3) 0.8549(2) 0.0242(8) Uani d . 1 1 . .
    Co Co1 0.31315(6) 0.26668(4) 0.91509(5) 0.01707(14) Uani d . 1 1 . .
    H H1 0.261(4) 0.517(5) 0.923(5) 0.072(19) Uiso d D 1 1 . .
    H H2 0.374(5) 0.016(6) 0.921(5) 0.09(2) Uiso d D 1 1 . .
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'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
    C1 N1 . 1.301(6) ?
    C1 C2 . 1.452(8) ?
    C1 C3 . 1.503(6) ?
    C2 N2 . 1.294(6) ?
    C2 C4 . 1.502(6) ?
    C3 H3A . 0.9800 ?
    C3 H3B . 0.9800 ?
    C3 H3C . 0.9800 ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 N3 . 1.304(6) ?
    C5 C6 . 1.480(8) ?
    C5 C8 . 1.482(6) ?
    C6 N4 . 1.292(5) ?
    C6 C7 . 1.480(6) ?
    C7 H7A . 0.9800 ?
    C7 H7B . 0.9800 ?
    C7 H7C . 0.9800 ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C9 N5 . 1.349(5) ?
    C9 C10 . 1.366(5) ?
    C9 H9 . 0.9500 ?
    C10 C11 . 1.387(5) ?
    C10 H10 . 0.9500 ?
    C11 C12 . 1.374(5) ?
    C11 H11 . 0.9500 ?
    C12 C13 . 1.390(5) ?
    C12 H12 . 0.9500 ?
    C13 N5 . 1.324(5) ?
    C13 H13 . 0.9500 ?
    C14 C15 . 1.513(5) ?
    C14 Co1 . 2.008(4) ?
    C14 H14A . 0.9900 ?
    C14 H14B . 0.9900 ?
    C15 C16 . 1.538(5) ?
    C15 H15A . 0.9900 ?
    C15 H15B . 0.9900 ?
    C16 C17 . 1.514(5) ?
    C16 H16A . 0.9900 ?
    C16 H16B . 0.9900 ?
    C17 H17A . 0.9800 ?
    C17 H17B . 0.9800 ?
    C17 H17C . 0.9800 ?
    N1 O4 . 1.342(5) ?
    N1 Co1 . 1.887(4) y
    N2 O3 . 1.340(5) ?
    N2 Co1 . 1.884(4) y
    N3 O2 . 1.361(5) ?
    N3 Co1 . 1.873(4) y
    N4 O1 . 1.357(5) ?
    N4 Co1 . 1.881(4) y
    N5 Co1 . 2.061(4) y
    O1 H1 . 0.86(2) ?
    O3 H2 . 0.87(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 C1 C2 . . 112.7(4) ?
    N1 C1 C3 . . 123.3(5) ?
    C2 C1 C3 . . 124.0(4) ?
    N2 C2 C1 . . 113.4(4) ?
    N2 C2 C4 . . 122.9(5) ?
    C1 C2 C4 . . 123.7(4) ?
    C1 C3 H3A . . 109.5 ?
    C1 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    C1 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    C2 C4 H4A . . 109.5 ?
    C2 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C2 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    N3 C5 C6 . . 111.6(4) ?
    N3 C5 C8 . . 124.5(5) ?
    C6 C5 C8 . . 123.9(4) ?
    N4 C6 C5 . . 112.2(4) ?
    N4 C6 C7 . . 124.3(5) ?
    C5 C6 C7 . . 123.5(4) ?
    C6 C7 H7A . . 109.5 ?
    C6 C7 H7B . . 109.5 ?
    H7A C7 H7B . . 109.5 ?
    C6 C7 H7C . . 109.5 ?
    H7A C7 H7C . . 109.5 ?
    H7B C7 H7C . . 109.5 ?
    C5 C8 H8A . . 109.5 ?
    C5 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C5 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    N5 C9 C10 . . 122.8(4) ?
    N5 C9 H9 . . 118.6 ?
    C10 C9 H9 . . 118.6 ?
    C9 C10 C11 . . 118.8(3) ?
    C9 C10 H10 . . 120.6 ?
    C11 C10 H10 . . 120.6 ?
    C12 C11 C10 . . 119.1(4) ?
    C12 C11 H11 . . 120.4 ?
    C10 C11 H11 . . 120.4 ?
    C11 C12 C13 . . 118.4(4) ?
    C11 C12 H12 . . 120.8 ?
    C13 C12 H12 . . 120.8 ?
    N5 C13 C12 . . 123.0(4) ?
    N5 C13 H13 . . 118.5 ?
    C12 C13 H13 . . 118.5 ?
    C15 C14 Co1 . . 121.2(3) ?
    C15 C14 H14A . . 107.0 ?
    Co1 C14 H14A . . 107.0 ?
    C15 C14 H14B . . 107.0 ?
    Co1 C14 H14B . . 107.0 ?
    H14A C14 H14B . . 106.8 ?
    C14 C15 C16 . . 111.2(3) ?
    C14 C15 H15A . . 109.4 ?
    C16 C15 H15A . . 109.4 ?
    C14 C15 H15B . . 109.4 ?
    C16 C15 H15B . . 109.4 ?
    H15A C15 H15B . . 108.0 ?
    C17 C16 C15 . . 113.2(4) ?
    C17 C16 H16A . . 108.9 ?
    C15 C16 H16A . . 108.9 ?
    C17 C16 H16B . . 108.9 ?
    C15 C16 H16B . . 108.9 ?
    H16A C16 H16B . . 107.8 ?
    C16 C17 H17A . . 109.5 ?
    C16 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C16 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C1 N1 O4 . . 121.3(4) ?
    C1 N1 Co1 . . 116.1(4) ?
    O4 N1 Co1 . . 122.6(3) ?
    C2 N2 O3 . . 121.6(4) ?
    C2 N2 Co1 . . 116.1(4) ?
    O3 N2 Co1 . . 122.3(3) ?
    C5 N3 O2 . . 119.8(4) ?
    C5 N3 Co1 . . 117.4(4) ?
    O2 N3 Co1 . . 122.8(3) ?
    C6 N4 O1 . . 120.0(4) ?
    C6 N4 Co1 . . 117.3(3) ?
    O1 N4 Co1 . . 122.7(3) ?
    C13 N5 C9 . . 117.9(4) ?
    C13 N5 Co1 . . 121.4(3) ?
    C9 N5 Co1 . . 120.5(3) ?
    N4 O1 H1 . . 101(4) ?
    N2 O3 H2 . . 104(4) ?
    N3 Co1 N4 . . 81.38(19) ?
    N3 Co1 N2 . . 98.56(11) ?
    N4 Co1 N2 . . 178.50(16) ?
    N3 Co1 N1 . . 177.73(16) ?
    N4 Co1 N1 . . 98.26(11) ?
    N2 Co1 N1 . . 81.7(2) ?
    N3 Co1 C14 . . 91.91(16) ?
    N4 Co1 C14 . . 88.78(17) ?
    N2 Co1 C14 . . 89.72(17) ?
    N1 Co1 C14 . . 85.84(16) ?
    N3 Co1 N5 . . 90.94(14) ?
    N4 Co1 N5 . . 91.88(14) ?
    N2 Co1 N5 . . 89.62(14) ?
    N1 Co1 N5 . . 91.32(14) ?
    C14 Co1 N5 . . 177.14(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
    O1 H1 O4 . 0.86(2) 1.61(2) 2.465(3) 174(6)
    O3 H2 O2 . 0.87(2) 1.60(2) 2.465(3) 171(6)
data_global
_journal_date_recd_electronic     2011-12-27
_journal_date_accepted     2012-01-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      2
_journal_page_first     m156
_journal_page_last     m157
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812000967
_journal_coeditor_code     IS5041
_publ_contact_author_name     'Suresh Thapa'
_publ_contact_author_address
;
Faculty of Science and Technology,
Purbanchal University, Biratnagar, Nepal
;
_publ_contact_author_email     skumarchem01@gmail.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Butylbis(dimethylglyoximato-κ²N,N')(pyridine-κN)\
cobalt(III)
;
_publ_section_title_footnote
;
This article is dedicated to the late Professor B. D. Gupta.
;
loop_
    _publ_author_name
    _publ_author_address
    'Kumar, Sarvendra'
;
DQIAQF/INQUIMAE, Universidad de Buenos Aires,
Ciudad Universitaria, Pab. II, p. 3, EHA1428 Buenos Aires, Argentina
;
    'Thapa, Suresh'
;
Faculty of Science and Technology,
Purbanchal University, Biratnagar, Nepal
;
_publ_section_synopsis     .
