Bis(4,6-dibromo-2-formylphenolato-κ^2^<i>O</i>,<i>O</i>')bis(dimethyl sulfoxide-κ<i>O</i>)nickel(II)
Zhang, Shu-Hua; Li, Guang-Zhao; Feng, Xiao-Zhen; Liu Zheng; Acta Crystallographica Section E 63 (2007) m1319–m1320; doi:10.1107/S1600536807017540

data_2213135
_publ_section_title
;
 Bis(4,6-dibromo-2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')bis(dimethyl
 sulfoxide-\k<i>O</i>)nickel(II)
;
_journal_coeditor_code           BI2177
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1319
_journal_page_last               m1320
_journal_paper_doi               10.1107/S1600536807017540
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C7 H3 Br2 O2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C18 H18 Br4 Ni O6 S2'
_chemical_formula_sum            'C18 H18 Br4 Ni O6 S2'
_chemical_formula_weight         772.79
_chemical_name_systematic
;
Bis(4,6-dibromo-2-formylphenolato-\k^2^<i>O</i>,<i>O</i>')bis(dimethyl
sulfoxide-\kO)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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.969(2)
_cell_length_b                   12.547(2)
_cell_length_c                   7.7640(10)
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.26
_cell_volume                     1256.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.1218
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9406
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.328
_exptl_absorpt_correction_T_max  0.6974
_exptl_absorpt_correction_T_min  0.2441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.042
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                1637
_reflns_number_total             2335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2177.cif
_cod_data_source_block           I
_cod_original_cell_volume        1256.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213135
_cod_database_fobs_code          2213135