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_2000497
_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            'C12 H28 P2 S4'
_chemical_formula_weight         362.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                68.330(10)
_cell_angle_beta                 72.610(10)
_cell_angle_gamma                85.530(10)
_cell_formula_units_Z            2.00
_cell_length_a                   7.6160(10)
_cell_length_b                   11.3780(10)
_cell_length_c                   12.403(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     952.5(2)
_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_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7482
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        3.62
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_description       elongated_plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.168
_refine_ls_extinction_coef       0.00E+00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.000
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2466
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2466
_reflns_number_total             3743
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ab1019.cif
_cod_data_source_block           TONY07
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~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^)+0.0009F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        952.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2000497