##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
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# of the IUCr Commission on Journals.                                        #
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# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
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#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H32 N4 Ni 2+, 2(N O3 -), H2 O'
_chemical_formula_sum     'C12 H34 N6 Ni O7'
_chemical_formula_iupac     '[Ni (C6 H16 N2)2] (N O3)2, H2 O'
_chemical_formula_weight     433.14
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     21.788(3)
_cell_length_b     7.892(3)
_cell_length_c     13.997(4)
_cell_angle_alpha     90.00
_cell_angle_beta     121.26(3)
_cell_angle_gamma     90.00
_cell_volume     2057.4(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     20
_cell_measurement_theta_min     4.38
_cell_measurement_theta_max     7.14
_cell_measurement_temperature     292(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow-green
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.46
_exptl_crystal_size_min     0.40
_exptl_crystal_density_diffrn     1.398
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     928
_exptl_absorpt_coefficient_mu     0.987
_exptl_absorpt_correction_type     sphere
_exptl_absorpt_process_details     '(PLATON; Spek, 2009)'
_exptl_absorpt_correction_T_min     0.6383
_exptl_absorpt_correction_T_max     0.6937
_exptl_special_details
;
;
_diffrn_ambient_temperature     292(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     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2099
_diffrn_reflns_av_R_equivalents     0.0198
_diffrn_reflns_av_sigmaI/netI     0.0330
_diffrn_reflns_theta_min     2.19
_diffrn_reflns_theta_max     25.47
_diffrn_reflns_theta_full     25.47
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -3
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.783
_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     1895
_reflns_number_gt     1314
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0854
_refine_ls_R_factor_gt     0.0543
_refine_ls_wR_factor_gt     0.1448
_refine_ls_wR_factor_ref     0.1650
_refine_ls_goodness_of_fit_ref     1.093
_refine_ls_restrained_S_all     1.092
_refine_ls_number_reflns     1895
_refine_ls_number_parameters     129
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w=1/[σ²(Fo²)+(0.0951P)²+1.294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_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     0.961
_refine_diff_density_min     -0.650
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0084(13)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Ni' 'Ni' 0.3393 1.1124
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
   'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Putz, 2005)'
_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
    Ni Ni1 0.5000 0.0000 0.0000 0.0472(3) Uani d S 1 . .
    N N1 0.57151(17) -0.1127(5) -0.0139(3) 0.0616(10) Uani d . 1 . .
    H H1A 0.5944 -0.1869 0.0428 0.074 Uiso calc R 1 . .
    H H1B 0.5503 -0.1720 -0.0781 0.074 Uiso calc R 1 . .
    N N2 0.56062(17) 0.1927(5) 0.0399(3) 0.0605(9) Uani d . 1 . .
    H H2A 0.5415 0.2668 -0.0172 0.073 Uiso calc R 1 . .
    H H2B 0.5629 0.2438 0.0992 0.073 Uiso calc R 1 . .
    C C1 0.6937(2) -0.0917(8) 0.0195(5) 0.0874(17) Uani d . 1 . .
    H H1C 0.7082 -0.1557 0.0863 0.131 Uiso calc R 1 . .
    H H1D 0.7311 -0.0134 0.0328 0.131 Uiso calc R 1 . .
    H H1E 0.6851 -0.1674 -0.0399 0.131 Uiso calc R 1 . .
    C C2 0.6254(2) 0.0057(6) -0.0131(4) 0.0668(12) Uani d . 1 . .
    C C3 0.6356(2) 0.1470(6) 0.0685(4) 0.0668(13) Uani d . 1 . .
    C C4 0.6736(3) 0.3029(7) 0.0615(5) 0.0790(14) Uani d . 1 . .
    H H4A 0.7193 0.2710 0.0725 0.119 Uiso calc R 1 . .
    H H4B 0.6805 0.3822 0.1182 0.119 Uiso calc R 1 . .
    H H4C 0.6449 0.3543 -0.0108 0.119 Uiso calc R 1 . .
    C C5 0.5928(3) 0.0831(9) -0.1304(4) 0.0931(17) Uani d . 1 . .
    H H5A 0.5753 -0.0059 -0.1851 0.140 Uiso calc R 1 . .
    H H5B 0.6288 0.1469 -0.1345 0.140 Uiso calc R 1 . .
    H H5C 0.5538 0.1566 -0.1448 0.140 Uiso calc R 1 . .
    C C6 0.6758(3) 0.0776(9) 0.1912(4) 0.0881(17) Uani d . 1 . .
    H H6A 0.6539 -0.0264 0.1937 0.132 Uiso calc R 1 . .
    H H6B 0.6729 0.1594 0.2395 0.132 Uiso calc R 1 . .
    H H6C 0.7253 0.0574 0.2155 0.132 Uiso calc R 1 . .
    O O1 0.6199(3) 0.4468(7) 0.2673(5) 0.1304(19) Uani d . 1 . .
    O O2 0.5352(3) 0.5668(9) 0.1343(6) 0.163(3) Uani d . 1 . .
    O O3 0.6359(3) 0.6686(7) 0.1958(5) 0.1408(19) Uani d . 1 . .
    N N3 0.5972(3) 0.5628(7) 0.1999(5) 0.0856(13) Uani d . 1 . .
    O OW 0.5000 0.2793(8) 0.2500 0.115(2) Uani d SD 1 . .
    H HW1 0.540(4) 0.342(12) 0.271(10) 0.26(6) Uiso d D 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Ni1 0.0355(4) 0.0458(4) 0.0616(5) -0.0018(3) 0.0261(3) -0.0082(4)
    N1 0.0446(18) 0.061(2) 0.085(3) 0.0038(16) 0.0371(18) -0.0057(19)
    N2 0.0505(19) 0.0500(19) 0.085(3) -0.0051(15) 0.0379(19) -0.0108(19)
    C1 0.051(3) 0.102(4) 0.120(5) 0.010(3) 0.053(3) -0.003(4)
    C2 0.047(2) 0.081(3) 0.080(3) -0.005(2) 0.038(2) -0.001(3)
    C3 0.043(2) 0.073(3) 0.084(3) -0.010(2) 0.033(2) -0.009(3)
    C4 0.063(3) 0.080(3) 0.095(4) -0.023(3) 0.042(3) -0.001(3)
    C5 0.087(4) 0.125(5) 0.071(3) -0.017(4) 0.044(3) 0.001(4)
    C6 0.062(3) 0.120(5) 0.066(3) -0.016(3) 0.022(3) 0.006(3)
    O1 0.097(3) 0.123(4) 0.154(5) 0.028(3) 0.053(3) 0.068(4)
    O2 0.104(4) 0.145(4) 0.174(6) 0.009(4) 0.024(4) 0.071(4)
    O3 0.143(4) 0.101(4) 0.188(6) -0.010(3) 0.093(4) 0.025(4)
    N3 0.087(3) 0.061(3) 0.117(4) 0.012(3) 0.059(3) 0.000(3)
    OW 0.151(7) 0.076(4) 0.142(6) 0.000 0.093(6) 0.000
_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
    Ni1 N1 . 1.890(3) ?
    Ni1 N1 5_655 1.890(3) ?
    Ni1 N2 . 1.898(3) ?
    Ni1 N2 5_655 1.898(3) ?
    N1 C2 . 1.496(5) ?
    N1 H1A . 0.9000 ?
    N1 H1B . 0.9000 ?
    N2 C3 . 1.510(5) ?
    N2 H2A . 0.9000 ?
    N2 H2B . 0.9000 ?
    C1 C2 . 1.520(6) ?
    C1 H1C . 0.9600 ?
    C1 H1D . 0.9600 ?
    C1 H1E . 0.9600 ?
    C2 C3 . 1.528(7) ?
    C2 C5 . 1.537(7) ?
    C3 C4 . 1.513(6) ?
    C3 C6 . 1.567(7) ?
    C4 H4A . 0.9600 ?
    C4 H4B . 0.9600 ?
    C4 H4C . 0.9600 ?
    C5 H5A . 0.9600 ?
    C5 H5B . 0.9600 ?
    C5 H5C . 0.9600 ?
    C6 H6A . 0.9600 ?
    C6 H6B . 0.9600 ?
    C6 H6C . 0.9600 ?
    O1 N3 . 1.220(7) ?
    O2 N3 . 1.176(6) ?
    O3 N3 . 1.209(6) ?
    OW HW1 . 0.91(11) ?
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 Ni1 N1 . 5_655 180.0 ?
    N1 Ni1 N2 . . 85.56(14) ?
    N1 Ni1 N2 5_655 . 94.44(14) ?
    N1 Ni1 N2 . 5_655 94.44(14) ?
    N1 Ni1 N2 5_655 5_655 85.56(14) ?
    N2 Ni1 N2 . 5_655 180.0 ?
    C2 N1 Ni1 . . 113.0(3) ?
    C2 N1 H1A . . 109.0 ?
    Ni1 N1 H1A . . 109.0 ?
    C2 N1 H1B . . 109.0 ?
    Ni1 N1 H1B . . 109.0 ?
    H1A N1 H1B . . 107.8 ?
    C3 N2 Ni1 . . 112.2(3) ?
    C3 N2 H2A . . 109.2 ?
    Ni1 N2 H2A . . 109.2 ?
    C3 N2 H2B . . 109.2 ?
    Ni1 N2 H2B . . 109.2 ?
    H2A N2 H2B . . 107.9 ?
    C2 C1 H1C . . 109.5 ?
    C2 C1 H1D . . 109.5 ?
    H1C C1 H1D . . 109.5 ?
    C2 C1 H1E . . 109.5 ?
    H1C C1 H1E . . 109.5 ?
    H1D C1 H1E . . 109.5 ?
    N1 C2 C1 . . 109.2(4) ?
    N1 C2 C3 . . 105.7(4) ?
    C1 C2 C3 . . 113.9(4) ?
    N1 C2 C5 . . 108.3(4) ?
    C1 C2 C5 . . 111.1(5) ?
    C3 C2 C5 . . 108.4(4) ?
    N2 C3 C4 . . 110.0(4) ?
    N2 C3 C2 . . 105.0(3) ?
    C4 C3 C2 . . 114.7(4) ?
    N2 C3 C6 . . 106.6(4) ?
    C4 C3 C6 . . 110.0(4) ?
    C2 C3 C6 . . 110.2(4) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C2 C5 H5A . . 109.5 ?
    C2 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C2 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    C3 C6 H6A . . 109.5 ?
    C3 C6 H6B . . 109.5 ?
    H6A C6 H6B . . 109.5 ?
    C3 C6 H6C . . 109.5 ?
    H6A C6 H6C . . 109.5 ?
    H6B C6 H6C . . 109.5 ?
    O2 N3 O3 . . 119.4(7) ?
    O2 N3 O1 . . 117.7(6) ?
    O3 N3 O1 . . 122.8(6) ?
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
    N2 Ni1 N1 C2 . . . . -12.6(3) ?
    N2 Ni1 N1 C2 5_655 . . . 167.4(3) ?
    N1 Ni1 N2 C3 . . . . -14.8(3) ?
    N1 Ni1 N2 C3 5_655 . . . 165.2(3) ?
    Ni1 N1 C2 C1 . . . . 158.7(4) ?
    Ni1 N1 C2 C3 . . . . 35.8(4) ?
    Ni1 N1 C2 C5 . . . . -80.2(4) ?
    Ni1 N2 C3 C4 . . . . 161.1(3) ?
    Ni1 N2 C3 C2 . . . . 37.2(4) ?
    Ni1 N2 C3 C6 . . . . -79.8(4) ?
    N1 C2 C3 N2 . . . . -44.8(5) ?
    C1 C2 C3 N2 . . . . -164.7(4) ?
    C5 C2 C3 N2 . . . . 71.2(4) ?
    N1 C2 C3 C4 . . . . -165.6(4) ?
    C1 C2 C3 C4 . . . . 74.5(6) ?
    C5 C2 C3 C4 . . . . -49.7(5) ?
    N1 C2 C3 C6 . . . . 69.7(4) ?
    C1 C2 C3 C6 . . . . -50.2(5) ?
    C5 C2 C3 C6 . . . . -174.4(4) ?
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
    N1 H1A O3 1_545 0.90 2.17 3.048(7) 165.8
    N1 H1B OW 5_655 0.90 2.23 3.120(5) 170.4
    N2 H2A O2 5_665 0.90 2.09 2.936(7) 156.8
    OW HW1 O1 . 0.91(11) 1.95(11) 2.824(6) 160(12)
    OW HW1 O2 . 0.91(11) 2.57(11) 3.106(8) 118(9)
data_global
_journal_date_recd_electronic     2009-03-11
_journal_date_accepted     2009-03-30
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     m477
_journal_page_last     m477
_journal_paper_category     QM
_journal_coeditor_code     ZL2188
_publ_contact_author_name     'Shen-Xin Li'
_publ_contact_author_address
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering
Zigong 643000
China
;
_publ_contact_author_email     'zoulike@yahoo.com.cn'
_publ_contact_author_fax     '+86-813-5505606'
_publ_contact_author_phone     '+86-813-5505606'
_publ_section_title
;
Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Shen-Xin Li' .
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering,
Zigong
Sichuan 643000,
People's Republic of China
;
    'Li-Ke Zou' .
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering,
Zigong
Sichuan 643000,
People's Republic of China
;
    'Bin Xie' .
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering,
Zigong
Sichuan 643000,
People's Republic of China
;
    'Jun Wang' .
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering,
Zigong
Sichuan 643000,
People's Republic of China
;
    'Jian-Zhang Li' .
;
School of Chemistry & Pharmaceutical Engineering,
Sichuan University of Science & Engineering,
Zigong
Sichuan 643000,
People's Republic of China
;
_publ_section_synopsis     .
