Tris(<i>O</i>,<i>O</i>'-dicyclohexyl dithiophosphato-κ^2^<i>S</i>,<i>S</i>')bismuth(III) chloroform disolvate
Eey, Stanley Tze Chiang; Lai, Chian Sing; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) m2878–m2880; doi:10.1107/S1600536806040487

data_2210857
_publ_section_title
;
 Tris(<i>O</i>,<i>O</i>'-dicyclohexyl
 dithiophosphato-\k^2^<i>S</i>,<i>S</i>')bismuth(III) chloroform
 disolvate
;
_journal_coeditor_code           AT2126
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2878
_journal_page_last               m2880
_journal_paper_doi               10.1107/S1600536806040487
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Bi (C12 H22 O2 P S2)3] , 2C H Cl3'
_chemical_formula_moiety         'C36 H66 Bi  O6 P3 S6 , 2C H Cl3'
_chemical_formula_sum            'C38 H68 Bi Cl6 O6 P3 S6'
_chemical_formula_weight         1327.87
_chemical_name_systematic
;
Tris(O,O'-dicyclohexyldithiophosphato-S,S')bismuth(III) chloroform disolvate
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.3900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4376(7)
_cell_length_b                   16.0715(7)
_cell_length_c                   20.6221(8)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.1
_cell_measurement_theta_min      2.2
_cell_volume                     5572.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SHELXTL (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'PATTY in DIRDIF92 (Beurskens <i>et al.</i>,  1992)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.086
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39037
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.802
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                9075
_reflns_number_total             12799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2126.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210857
_cod_database_fobs_code          2210857