{4-Bromo-2-[(2-sulfidophenyl)iminomethyl]phenolato-κ^3^<i>S</i>,<i>N</i>,<i>O</i>}(triphenylphosphane-κ<i>P</i>)nickel(II)
Tamizh, M. Muthu; Karvembu, R.; Varghese, B.; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m441–; doi:10.1107/S1600536811008907

data_2229668
_publ_section_title
;
 {4-Bromo-2-[(2-sulfidophenyl)iminomethyl]phenolato-\k^3^<i>S</i>,<i>N</i>,<i>O</i>}(triphenylphosphane-\k<i>P</i>)nickel(II)
;
_journal_coeditor_code           HB5813
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m441
_journal_paper_doi               10.1107/S1600536811008907
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C13 H8 Br N O S) (C18 H15 P)]'
_chemical_formula_moiety         'C31 H23 Br N Ni O P S'
_chemical_formula_sum            'C31 H23 Br N Ni O P S'
_chemical_formula_weight         627.15
_chemical_name_systematic
;
{4-Bromo-2-[(2-sulfidophenyl)iminomethyl]phenolato-
\k^3^<i>S</i>,<i>N</i>,<i>O</i>}(triphenylphosphane-\k<i>P</i>)nickel(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7197(2)
_cell_length_b                   18.7729(6)
_cell_length_c                   29.8372(7)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     5444.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31370
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+0.9841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                4184
_reflns_number_total             6260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5813.cif
_cod_data_source_block           I
_cod_database_code               2229668
_cod_database_fobs_code          2229668