Structures of the bis(diarylthiophosphoryl) disulfides [Ph~2~P(S)]~2~S~2~ and [(PhO)~2~P(S)]~2~S~2~ and the question of P–S π bonding
Gallacher, A. C.; Pinkerton, A. A.; Acta Crystallographica Section C 49 (1993) 1793–1796; doi:10.1107/S010827019300366X

data_2001353
_publ_section_title
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 Structures of the bis(diarylthiophosphoryl) disulfides
 [Ph~2~P(S)]~2~S~2~ and [(PhO)~2~P(S)]~2~S~2~ and the question of P--S
 \p bonding
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1793
_journal_page_last               1796
_journal_paper_doi               10.1107/S010827019300366X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H20 O4 P2 S4'
_chemical_formula_weight         562.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   6.6180(10)
_cell_length_b                   11.584(2)
_cell_length_c                   34.533(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     2647.4(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3036
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9243
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.2800
_refine_diff_density_min         -0.0915
_refine_ls_abs_structure_details
;
The differences in the refinements of the two enantiomorphs is small,
R 0.03403 (0.03433), wR 0.04307 (0.04353), S 1.274 (1.288).  The results
from the marginally better refinement are quoted, however, the crystals
were chosen from a racemic mixture.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.274
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2176
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          2176
_reflns_number_total             3036
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            cr1049.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2647.0(10)
_cod_original_sg_symbol_H-M      'P 21 21 21                      '
_cod_database_code               2001353