Dibromo{<i>N</i>-[2-(diphenylphosphino)benzylidene]-2,6-diisopropylaniline-κ^2^<i>N</i>,<i>P</i>}nickel
Crossetti, Geraldo L.; Filgueiras, Carlos A. L.; Howie, R. Alan; Wardell, James L.; Ziglio, Claudio M.; Acta Crystallographica Section C 57 (2001) 1279–1281; doi:10.1107/S0108270101013907

data_2012348
_publ_section_title
Dibromo{<i>N</i>-[2-(diphenylphosphino)benzylidene]-2,6-diisopropylaniline-\k^2^<i>N</i>,<i>P</i>}nickel
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1279
_journal_page_last               1281
_journal_paper_doi               10.1107/S0108270101013907
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni Br2 (C31 H32 N P)]'
_chemical_formula_moiety         'C31 H32 Br2 N Ni P'
_chemical_formula_sum            'C31 H32 Br2 N Ni P'
_chemical_formula_weight         668.08
_chemical_name_systematic
;
Dibromo{N-[2-(diphenylphosphino)benzylidene]-2,6-diisopropylaniline-
\k^2^N,P}nickel
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.2700(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6639(2)
_cell_length_b                   14.4016(3)
_cell_length_c                   19.7744(4)
_cell_measurement_reflns_used    13744
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2929.68(10)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0570
_diffrn_reflns_av_sigmaI/netI    .0606
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22746
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  .947
_exptl_absorpt_correction_T_min  .843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .17
_refine_diff_density_max         .477
_refine_diff_density_min         -.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          .0618
_refine_ls_R_factor_gt           .0363
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0826
_reflns_number_gt                4970
_reflns_number_total             6683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1498.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012348
_cod_database_fobs_code          2012348