Structures of bis(dialkylthiophosphoryl) disulfides, [<i>R</i>~2~P(S)]~2~S~2~, <i>R</i> = Me, ^<i>i^</i>Pr, and the question of P-S π bonding
Gallacher, A. C.; Pinkerton, A. A.; Acta Crystallographica Section C 48 (1992) 2085–2088; doi:10.1107/S0108270192008333

data_2000496
_publ_section_title
;
 Structures of bis(dialkylthiophosphoryl) disulfides,
 [<i>R</i>~2~P(S)]~2~S~2~, <i>R</i> = Me, ^<i>i^</i>Pr, and the
 question of P-S \p bonding
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2085
_journal_page_last               2088
_journal_paper_doi               10.1107/S0108270192008333
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C4 H12 P2 S4'
_chemical_formula_weight         250.34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 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                   22.046(6)
_cell_length_b                   6.2260(10)
_cell_length_c                   8.480(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1164.0(6)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1246
_diffrn_reflns_theta_max         24.98
_diffrn_standards_decay_%        2.54
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  1.1640
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       irregular_shaped
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.3604
_refine_diff_density_min         -0.3156
_refine_ls_goodness_of_fit_obs   1.265
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     90
_refine_ls_number_reflns         750
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0004F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          750
_reflns_number_total             1246
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ab1019.cif
_cod_data_source_block           TONY01
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s^2^(F~o~^2^)+0.0004F~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^)+0.0004F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1164.0(9)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2000496