Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate
Li, Shen-Xin; Zou, Li-Ke; Xie, Bin; Wang, Jun; Li, Jian-Zhang; Acta Crystallographica Section E 65 (2009) m477–; doi:10.1107/S1600536809011702

data_2221877
_publ_section_title
;
 Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate
;
_journal_coeditor_code           ZL2188
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m477
_journal_paper_doi               10.1107/S1600536809011702
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C6 H16 N2)2] (N O3)2, H2 O'
_chemical_formula_moiety         'C12 H32 N4 Ni 2+, 2(N O3 -), H2 O'
_chemical_formula_sum            'C12 H34 N6 Ni O7'
_chemical_formula_weight         433.14
_chemical_name_systematic
;
Bis(2,3-dimethylbutane-2,3-diamine)nickel(II) dinitrate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.788(3)
_cell_length_b                   7.892(3)
_cell_length_c                   13.997(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.14
_cell_measurement_theta_min      4.38
_cell_volume                     2057.4(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2099
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0.783
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(PLATON; Spek, 2009)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.650
_refine_ls_extinction_coef       0.0084(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+1.294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                1314
_reflns_number_total             1895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2188.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221877
_cod_database_fobs_code          2221877