Tris[bis(2-methylpropyl)dithiophosphinato]bismuth(III)
Shad, Hazoor A.; Malik, M. Azad; Tahir, M. Nawaz; Chohan, Zahid H.; Thebo, Khalid H.; Helliwell, Madeleine; Acta Crystallographica Section E 66 (2010) m605–; doi:10.1107/S1600536810015618

data_2226321
_publ_section_title
;
 Tris[bis(2-methylpropyl)dithiophosphinato]bismuth(III)
;
_journal_coeditor_code           WM2334
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m605
_journal_paper_doi               10.1107/S1600536810015618
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Bi (C8 H18 P1 S2)3]'
_chemical_formula_moiety         'C24 H54 Bi P3 S6'
_chemical_formula_sum            'C24 H54 Bi P3 S6'
_chemical_formula_weight         836.92
_chemical_name_systematic
;
Tris[bis(2-methylpropyl)dithiophosphinato]bismuth(III)
;
_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
_cell_angle_beta                 119.312(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.954(2)
_cell_length_b                   10.8719(16)
_cell_length_c                   27.648(3)
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.98
_cell_volume                     3657.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.82
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18769
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.308
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.803
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0247P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                5175
_reflns_number_total             6440
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2334.cif
_cod_data_source_block           I
_cod_original_cell_volume        3657.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226321
_cod_database_fobs_code          2226321