data_2002002
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 376
_journal_page_last 377
_publ_section_title
;
?
;
loop_
_publ_author_name
'Parvez, M.'
'Fait, J.F.'
'Clark, P.D.'
'Jones, C.G.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C16 H16 Cl2 Pt S2'
_chemical_formula_weight 538.43
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 8.7220(10)
_cell_length_b 10.2400(10)
_cell_length_c 10.9970(10)
_cell_angle_alpha 109.380(10)
_cell_angle_beta 96.640(10)
_cell_angle_gamma 109.020(10)
_cell_volume 847.9(2)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10
_cell_measurement_theta_max 16
_cell_measurement_temperature 295
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.24
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 2.110
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 8.855
_exptl_absorpt_correction_type 'DIFABS (Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min 0.764
_exptl_absorpt_correction_T_max 1.254
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method 'Variable speed \w/2\q'
_diffrn_reflns_number 11050
_diffrn_reflns_av_R_equivalents 0.023
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 0
_reflns_number_total 4942
_reflns_number_observed 3900
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.037
_refine_ls_wR_factor_obs 0.037
_refine_ls_goodness_of_fit_obs 3.854
_refine_ls_number_reflns 3900
_refine_ls_number_parameters 193
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme 'w=1/\sF'
_refine_ls_shift/esd_max 0.04
_refine_diff_density_max 1.4
_refine_diff_density_min -2.3
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source
;
International Tables for X-ray Crystallography (1974, Vol. IV, Table 2.2B)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Pt(1) .0000 .0000 .5000 .0370(2) 0.5
Pt(2) .5000 .0000 .0000 .03170(10)
 0.5
S(1) .0496(2) -.0281(2) .2925(2) .0458(7) ?
S(2) .4359(2) .2101(2) .0433(2) .0367(6) ?
Cl(1) .1201(2) .2582(2) .5933(2) .0541(8) ?
Cl(2) .7864(2) .1238(2) .0746(2) .0564(8) ?
C(11) .2265(9) -.0860(8) .2867(7) .047(3) ?
C(12) .3801(8) .0599(7) .3398(6) .037(3) ?
C(13) .5404(9) .0706(8) .3796(7) .046(3) ?
C(14) .6714(10) .2092(9) .4144(7) .054(3) ?
C(15) .6403(10) .3280(9) .4103(7) .056(3) ?
C(16) .4788(10) .3182(8) .3746(7) .050(3) ?
C(17) .3491(8) .1822(8) .3381(6) .040(3) ?
C(18) .1682(9) .1547(8) .2896(7) .052(3) ?
C(21) .3919(8) .2221(6) -.1187(6) .037(3) ?
C(22) .5497(8) .3324(6) -.1252(6) .032(2) ?
C(23) .5790(9) .3552(7) -.2389(6) .043(3) ?
C(24) .7279(11) .4654(9) -.2283(8) .056(4) ?
C(25) .8460(9) .5541(8) -.1058(9) .054(4) ?
C(26) .8163(8) .5271(7) .0034(8) .043(3) ?
C(27) .6707(8) .4177(6) -.0053(6) .034(2) ?
C(28) .6255(9) .3838(6) .1119(6) .040(3) ?
H(111) 0.2290 -0.1408 0.3412 0.0633 ?
H(112) 0.2204 -0.1461 0.1979 0.0633 ?
H(131) 0.5615 -0.0136 0.3835 0.0633 ?
H(141) 0.7839 0.2198 0.4412 0.0633 ?
H(151) 0.7312 0.4207 0.4325 0.0633 ?
H(161) 0.4577 0.4038 0.3753 0.0633 ?
H(181) 0.1467 0.1518 0.2019 0.0633 ?
H(182) 0.1405 0.2313 0.3473 0.0633 ?
H(211) 0.3619 0.1266 -0.1884 0.0633 ?
H(212) 0.3034 0.2560 -0.1258 0.0633 ?
H(231) 0.4983 0.2964 -0.3222 0.0633 ?
H(241) 0.7509 1.4814 -0.3057 0.0633 ?
H(251) 0.9460 0.6326 -0.0994 0.0633 ?
H(261) 0.8974 0.5849 0.0865 0.0633 ?
H(281) 0.6038 0.4635 0.1711 0.0633 ?
H(282) 0.7139 0.3697 0.1580 0.0633 ?