Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)nickel(II) sulfate dihydrate
Xiao-Chang Sun; Guang-Peng Zhou; Zhao-Bin Liu; Yan Xu; Acta Crystallographica Section E 63 (2007) m2176–m2176; doi:10.1107/S1600536807034472

data_2214515
_publ_section_title
;
 Hexakis(1<i>H</i>-imidazole-\k<i>N</i>^3^)nickel(II) sulfate dihydrate
;
_journal_coeditor_code           BI2207
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2176
_journal_page_last               m2176
_journal_paper_doi               10.1107/S1600536807034472
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C3 H4 N2)6] S O4, 2H2 O'
_chemical_formula_moiety         'C18 H24 N12 Ni 2+, S O4 2-, 2(H2 O)'
_chemical_formula_sum            'C18 H28 N12 Ni O6 S'
_chemical_formula_weight         599.29
_chemical_name_systematic
;
Hexakis(1H-imidazole-\kN^3^)nickel(II) sulfate dihydrate
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.0029(9)
_cell_length_b                   9.0029(9)
_cell_length_c                   22.937(4)
_cell_measurement_reflns_used    7600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.61
_cell_volume                     1610.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7600
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         949
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.13P)^2^+0.1485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                794
_reflns_number_total             949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2207.cif
_cod_data_source_block           I
_cod_database_code               2214515
_cod_database_fobs_code          2214515