[4',4''-Dichloro-7,12-diphenyl-5,6:13,14-dibenzo-1,4,8,11-tetraazacyclopentadeca-5,7,11,13-tetraene-2,3-dione(2‒)]nickel(II)
Zhang, Rui-Hong; Yang, Guang-Ming; Acta Crystallographica Section E 63 (2007) m2335–m2335; doi:10.1107/S1600536807039451

data_2215225
_publ_section_title
'[4',4''-Dichloro-7,12-diphenyl-5,6:13,14-dibenzo-1,4,8,11-tetraazacyclopentadeca-5,7,11,13-tetraene-2,3-dione(2--)]nickel(II)'
_journal_coeditor_code           NC2051
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2335
_journal_page_last               m2335
_journal_paper_doi               10.1107/S1600536807039451
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C31 H22 Cl2 N4 O2)]'
_chemical_formula_moiety         'C31 H22 Cl2 N4 Ni O2'
_chemical_formula_sum            'C31 H22 Cl2 N4 Ni O2'
_chemical_formula_weight         612.14
_chemical_name_systematic
;
[4',4''-Dichloro-7,12-diphenyl-5,6:13,14-dibenzo-1,4,8,11-
tetraazacyclopentadeca-5,7,11,13-tetraene-2,3-dione(2-)]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.582(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7341(17)
_cell_length_b                   14.900(2)
_cell_length_c                   16.235(2)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.52
_cell_volume                     2720.4(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15103
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5556
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.2682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3780
_reflns_number_total             5556
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2051.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215225
_cod_database_fobs_code          2215225