Hexakis(imidazole-<i>N</i>^3^)nickel(II) bis(4-methoxybenzoate)
Zuoxiang Wang; Yurong Zhang; Ibrahim Abdul Razak; S.Shanmuga Sundara Raj; Hoong-Kun Fun; Fengsheng Li; Hongchang Song; Acta Crystallographica Section C 56 (2000) 161–162; doi:10.1107/S0108270199013827

data_2010681
_publ_section_title
;
 Hexakis(imidazole-<i>N</i>^3^)nickel(II) bis(4-methoxybenzoate)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              161
_journal_page_last               162
_journal_paper_doi               10.1107/S0108270199013827
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni(C3 H4 N2 )6 ](C8 H7 O3 )2 '
_chemical_formula_moiety         '2C8 H7 O3 -, C18 H24 N12 Ni+'
_chemical_formula_sum            'C34 H38 N12 Ni O6'
_chemical_formula_weight         769.48
_chemical_name_systematic
;
Hexakis(imidazole)nickel(II) di(p-methoxybenzoate), [Ni(Im)~6~(mB)~2~]
(Im = imidazole, mB = p-methoxybenzoate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                61.4740(10)
_cell_angle_beta                 76.7640(10)
_cell_angle_gamma                70.9730(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8185(4)
_cell_length_b                   10.5191(4)
_cell_length_c                   10.8556(5)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.10
_cell_measurement_theta_min      2.74
_cell_volume                     927.62(7)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .071
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6314
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    .584
_exptl_absorpt_correction_T_max  .923
_exptl_absorpt_correction_T_min  .759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             402
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .14
_refine_diff_density_max         .74
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .00
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0853P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                3474
_reflns_number_total             4138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk1338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2010681
_cod_database_fobs_code          2010681