S,C,S-Pnictogen bonding in pincer complexes of the methanediide [C(Ph(2)PS)(2)](2-).
Thirumoorthi, Ramalingam; Chivers, Tristram; Vargas-Baca, Ignacio; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8086–8088; doi:10.1039/c1dt11144b

data_7016584
_publ_section_title
;
 S,C,S-Pnictogen bonding in pincer complexes of the methanediide
 [C(Ph(2)PS)(2)](2-).
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8086
_journal_page_last               8088
_journal_paper_doi               10.1039/c1dt11144b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C25 H20 Cl P2 S2 Sb, 0.5(C4 H8 O)'
_chemical_formula_sum            'C27 H24 Cl O0.5 P2 S2 Sb'
_chemical_formula_weight         639.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.449(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1110(9)
_cell_length_b                   11.9450(4)
_cell_length_c                   24.9682(11)
_cell_measurement_reflns_used    10427
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.6
_cell_volume                     5342.9(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phi\omega scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10019
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.9720
_exptl_absorpt_correction_T_min  0.8145
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (SHELXTL-NT v5.1, Bruker)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0810P)^2^+38.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                4805
_reflns_number_total             5765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11144b.txt
_cod_data_source_block           compound7
_cod_depositor_comments
;

2018-09-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H48 Cl2 O P4 S4 Sb2'
_cod_original_formula_weight         1279.44
_cod_original_formula_moiety         '2(C25 H20 Cl P2 S2 Sb), C4 H8 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7016584