Tetrakis(1,2-diaminobenzene)-κ^2^<i>N</i>;κ^4^<i>N,N</i>'-nickel(II) dichloride
W. G. Piyal Ariyananda; Richard E. Norman; Acta Crystallographica Section E 61 (2005) m187–m189; doi:10.1107/S1600536804033574

data_2204849
_publ_section_title
;
 Tetrakis(1,2-diaminobenzene)-\k^2^<i>N</i>;\k^4^<i>N,N</i>'-nickel(II)
 dichloride
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m187
_journal_page_last               m189
_journal_paper_doi               10.1107/S1600536804033574
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C6 H8 N2)4] Cl2'
_chemical_formula_moiety         'C24 H32 N8 Ni 2+, 2Cl -'
_chemical_formula_structural     '[Ni (C6 H8 N2)4] Cl2'
_chemical_formula_sum            'C24 H32 Cl2 N8 Ni'
_chemical_formula_weight         562.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.8062(7)
_cell_length_b                   8.1242(4)
_cell_length_c                   12.4333(8)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1271.45(12)
_computing_cell_refinement       'DENZO and SCALEPACK'
_computing_data_collection       'COLLECT (Nonius 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Version 1.96.2; Otwinowski & Minor, 1997)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows (Version 1.06; MSC, 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device
'KappaCCD (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03210
_diffrn_reflns_av_sigmaI/netI    0.092
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12286
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             588.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.676
_refine_ls_extinction_coef       0.69306
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   0.9827
_refine_ls_goodness_of_fit_ref   1.0224
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000186
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00140625|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1258
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2077
_reflns_number_total             2919
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            bv6007.cif
_cod_data_source_block           I
_cod_original_cell_volume        1271.45(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H32 Cl2 N8 Ni '
_cod_database_code               2204849
_cod_database_fobs_code          2204849