(7,12-Diphenyl-5,6:13,14-dibenzo-8,11-diazonia-1,4-diazacyclopentadeca-7,12-diene-2,3-dione)nickel(II)
Gui-Ru Deng; Yan-Hong Zhang; Guang-Ming Yang; Acta Crystallographica Section E 63 (2007) m29–m30; doi:10.1107/S1600536806051038

data_2211897
_publ_section_title
(7,12-Diphenyl-5,6:13,14-dibenzo-8,11-diazonia-1,4-diazacyclopentadeca-7,12-diene-2,3-dione)nickel(II)
_journal_coeditor_code           NG2132
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m29
_journal_page_last               m30
_journal_paper_doi               10.1107/S1600536806051038
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C30 H22 N4 O2)]'
_chemical_formula_moiety         'C30 H22 N4 O2 Ni'
_chemical_formula_sum            'C30 H22 N4 Ni O2'
_chemical_formula_weight         529.23
_chemical_name_systematic
;
(7,12-Diphenyl-5,6:13,14-dibenzo-8,11-diazonia-1,4-diazacyclopentadeca-
7,12-diene-2,3-dione)nickel(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.817(5)
_cell_length_b                   10.363(3)
_cell_length_c                   16.321(5)
_cell_measurement_reflns_used    5597
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2349.7(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2005)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0342P)^2^+0.3465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4318
_reflns_number_total             5373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2132.cif
_cod_data_source_block           I
_cod_original_cell_volume        2349.7(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211897
_cod_database_fobs_code          2211897