Bis(μ-diphenylthiophosphinito-<i>S</i>:<i>P</i>)bis[(η^5^-cyclopentadienyl)nickel(II)]
Hoong-Kun Fun; Suchada Chantrapromma; Ibrahim Abdul Razak; Qian-Feng Zhang; Xinquan Xin; Acta Crystallographica Section E 57 (2001) m190–m191; doi:10.1107/S1600536801005475

data_2200297
_publ_section_title
Bis(\m-diphenylthiophosphinito-<i>S</i>:<i>P</i>)bis[(\h^5^-cyclopentadienyl)nickel(II)]
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m190
_journal_page_last               m191
_journal_paper_doi               10.1107/S1600536801005475
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni2 (C5 H5)2 (C12 H10 P S)2]'
_chemical_formula_moiety         'C34 H30 Ni2 P2 S2'
_chemical_formula_sum            'C34 H30 Ni2 P2 S2'
_chemical_formula_weight         682.06
_chemical_name_systematic
;
Bis(\m-diphenylthiophosphinito-S:P)bis[(\h^5^-cyclopentadienyl)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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4231(2)
_cell_length_b                   14.5514(2)
_cell_length_c                   22.2014(4)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.68
_cell_volume                     3034.60(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0587
_diffrn_reflns_av_sigmaI/netI    .0608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21461
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  .5982
_exptl_absorpt_correction_T_min  .5315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .38
_refine_diff_density_max         .665
_refine_diff_density_min         -.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .982
_refine_ls_R_factor_all          .0457
_refine_ls_R_factor_gt           .0357
_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^)+(0.0384P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0917
_reflns_number_gt                6064
_reflns_number_total             7506
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200297
_cod_database_fobs_code          2200297