{4,4'-Dibromo-6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]-κ^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II)
Sun, Yongling; Acta Crystallographica Section E 68 (2012) m282–; doi:10.1107/S1600536812004321

data_2233927
_publ_section_title
;
 {4,4'-Dibromo-6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]-\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}nickel(II)
;
_journal_coeditor_code           LH5411
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m282
_journal_paper_doi               10.1107/S1600536812004321
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ni (C22 H16 Br2 N2 O4)]'
_chemical_formula_moiety         'C22 H16 Br2 N2 Ni O4'
_chemical_formula_sum            'C22 H16 Br2 N2 Ni O4'
_chemical_formula_weight         590.90
_chemical_name_systematic
;
{4,4'-Dibromo-6,6'-dimethoxy-2,2'-[1,2-
phenylenebis(nitrilomethanylylidene)]-
\k^4^<i>O</i>^1^,<i>N</i>,<i>N</i>',<i>O</i>^1'^}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                 90.171(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.288(7)
_cell_length_b                   8.213(3)
_cell_length_c                   16.473(7)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.712
_cell_measurement_theta_min      2.457
_cell_volume                     2068.3(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2001'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9492
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.5946
_exptl_absorpt_correction_T_min  0.4936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0647
_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^)+(0.1048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                2628
_reflns_number_total             3613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5411.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233927
_cod_database_fobs_code          2233927