#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000497.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2000497
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  2085
_journal_page_last  2088
_publ_section_title
;
 Structures of bis(dialkylthiophosphoryl)di- sulfides,
 [R~2~P(S)]~2~S~2~, R = Me, ^i^Pr, and the Question of P-S \p
 Bonding.
;
loop_
_publ_author_name
 'Gallacher, Anthony C.'
 'Pinkerton, A. Alan'
_chemical_formula_sum  'C12 H28 P2 S4'
_chemical_formula_structural  ?
_chemical_formula_weight  362.56
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_h-m  'P-1'
_cell_length_a  7.6160(10)
_cell_length_b  11.3780(10)
_cell_length_c  12.403(2)
_cell_angle_alpha  68.330(10)
_cell_angle_beta  72.610(10)
_cell_angle_gamma  85.530(10)
_cell_volume  952.4(2)
_cell_formula_units_z  2.00
_cell_measurement_reflns_used  25
_cell_measurement_theta_min  9
_cell_measurement_theta_max  16
_cell_measurement_temperature  294
_exptl_crystal_description  elongated_plate
_exptl_crystal_colour  colorless
_exptl_crystal_size_max  0.35
_exptl_crystal_size_mid  0.20
_exptl_crystal_size_min  0.10
_exptl_crystal_density_diffrn  1.26
_exptl_crystal_density_meas  ?
_exptl_crystal_density_method  ?
_exptl_crystal_F_000  388
_exptl_absorpt_coefficient_mu  0.631
_exptl_absorpt_correction_type  empirical
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_T_max  0.9995
_diffrn_radiation_type  'Mo K\a'
_diffrn_radiation_wavelength  0.71073
_diffrn_measurement_device  Enraf_Nonius_CAD4
_diffrn_measurement_method  \q/2\q
_diffrn_reflns_number  7482
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_theta_max  25.97
_diffrn_reflns_limit_h_min  -9
_diffrn_reflns_limit_h_max  9
_diffrn_reflns_limit_k_min  -14
_diffrn_reflns_limit_k_max  14
_diffrn_reflns_limit_l_min  -15
_diffrn_reflns_limit_l_max  15
_diffrn_standards_number  3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time  50
_diffrn_standards_decay_%  3.62
_reflns_number_total  3743
_reflns_number_observed  2466
_reflns_observed_criterion  >3.0\s(I)
_refine_ls_structure_factor_coef  F
_refine_ls_R_factor_obs  0.025
_refine_ls_wR_factor_obs  0.032
_refine_ls_goodness_of_fit_obs  1.000
_refine_ls_number_reflns  2466
_refine_ls_number_parameters  163
_refine_ls_hydrogen_treatment  'H atoms riding'
_refine_ls_weighting_scheme  'w = 4F~o~^2^/[\s^2^(F~o~^2^)+0.0009F~o~^4^]'
_refine_ls_shift/esd_max  0.076
_refine_diff_density_max  0.178
_refine_diff_density_min  -0.168
_refine_ls_extinction_method  none
_refine_ls_extinction_coef  0.00E+00
_atom_type_scat_source  IntTabIV
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
 S1 -0.46676(9) -0.05534(5) -0.20811(5) 0.0516(3) Uani ?
 S2 -0.20962(8) -0.32374(5) -0.14043(4) 0.0412(2) Uani ?
 S3 -0.05433(7) -0.20617(5) -0.30360(4) 0.0434(2) Uani ?
 S4 -0.29656(8) -0.40524(5) -0.36624(5) 0.0519(3) Uani ?
 P1 -0.42945(7) -0.20898(5) -0.08292(4) 0.0354(2) Uani ?
 P2 -0.08997(7) -0.28590(4) -0.42920(4) 0.0351(2) Uani ?
 C1 -0.3680(3) -0.1809(2) 0.0375(2) 0.0485(9) Uani ?
 C2 -0.3438(3) -0.3024(2) 0.1384(2) 0.0620(10)
            Uani ?
 C3 -0.1989(3) -0.0923(2) -0.0156(2) 0.0680(10)
             Uani ?
 C4 -0.6227(3) -0.3250(2) -0.0109(2) 0.0440(10)
             Uani ?
 C5 -0.7779(3) -0.2851(2) 0.0772(2) 0.0590(10)
            Uani ?
 C6 -0.6895(3) -0.3460(2) -0.1071(2) 0.0700(10)
             Uani ?
 C7 0.1325(3) -0.3547(2) -0.4733(2) 0.0440(9) Uani ?
 C8 0.2950(3) -0.2592(2) -0.5308(2) 0.0590(10)
            Uani ?
 C9 0.1642(3) -0.4657(2) -0.3665(2) 0.0630(10)
            Uani ?
 C10 -0.1027(3) -0.1420(2) -0.5567(2) 0.0410(9) Uani ?
 C11 -0.2816(3) -0.0755(2) -0.5260(2) 0.0590(10)
              Uani ?
 C12 -0.0801(4) -0.1729(2) -0.6703(2) 0.0670(10)
              Uani ?
 H1A -0.4663 -0.1398 0.0759 0.0608 Uiso calc
 H2A -0.4539 -0.3534 0.1706 0.0818 Uiso calc
 H2B -0.2444 -0.3468 0.1056 0.0818 Uiso calc
 H2C -0.3192 -0.2836 0.2011 0.0818 Uiso calc
 H3A -0.2190 -0.0172 -0.0770 0.0838 Uiso calc
 H3B -0.1726 -0.0713 0.0454 0.0838 Uiso calc
 H3C -0.0978 -0.1345 -0.0501 0.0838 Uiso calc
 H4A -0.5806 -0.4035 0.0337 0.0599 Uiso calc
 H5A -0.7315 -0.2737 0.1359 0.0852 Uiso calc
 H5B -0.8245 -0.2077 0.0343 0.0852 Uiso calc
 H5C -0.8740 -0.3484 0.1167 0.0852 Uiso calc
 H6A -0.5910 -0.3712 -0.1611 0.0860 Uiso calc
 H6B -0.7851 -0.4097 -0.0687 0.0860 Uiso calc
 H6C -0.7355 -0.2689 -0.1512 0.0860 Uiso calc
 H7A 0.1326 -0.3857 -0.5347 0.0578 Uiso calc
 H8C 0.4061 -0.2984 -0.5566 0.0881 Uiso calc
 H8A 0.2737 -0.1923 -0.5986 0.0881 Uiso calc
 H8B 0.3048 -0.2262 -0.4727 0.0881 Uiso calc
 H9B 0.2739 -0.5071 -0.3905 0.0846 Uiso calc
 H9C 0.1726 -0.4349 -0.3066 0.0846 Uiso calc
 H9A 0.0619 -0.5238 -0.3340 0.0846 Uiso calc
 H10A -0.0042 -0.0859 -0.5727 0.0555 Uiso calc
 H11A -0.2924 -0.0550 -0.4568 0.0770 Uiso calc
 H11C -0.3812 -0.1311 -0.5095 0.0770 Uiso calc
 H11B -0.2842 -0.0003 -0.5928 0.0770 Uiso calc
 H12B -0.1800 -0.2283 -0.6535 0.0964 Uiso calc
 H12C -0.0830 -0.0976 -0.7369 0.0964 Uiso calc
 H12A 0.0327 -0.2132 -0.6898 0.0964 Uiso calc