#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327487.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_4327487
loop_
_publ_author_name
'Zhaohui Li'
'Weiming Zheng'
'Huang Liu'
'K. F. Mok'
'T. S. Andy Hor'
_publ_section_title
;
 Interpolymetallic Assembly of d8-d10 Sulfide Aggregates from
 [Pt2(PPh3)4(μ-S)2] and Group 12 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8481
_journal_page_last               8488
_journal_paper_doi               10.1021/ic034884+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C72 H62 Cl2 O P4 Pt2 S2 Zn'
_chemical_formula_weight         1657.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.830(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.427(2)
_cell_length_b                   11.567(2)
_cell_length_c                   17.635(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3420.0(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14911
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.703
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       'Prismatic crystal fragment '
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.693
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²+7.8120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1177
_refine_ls_wR_factor_obs         0.1117
_reflns_number_observed          5733
_reflns_number_total             6769
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0348842Bsi20030725_102713.cif
_cod_data_source_block           mkf47b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.8120P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+7.8120P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3420.1(9)
_cod_database_code               4327487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.282142(12) 0.30576(2) 0.171716(12) 0.02856(9) Uani 1 d .
Zn1 Zn 0.2500 0.53319(9) 0.2500 0.0502(3) Uani 1 d S
S1 S 0.16385(9) 0.37192(13) 0.19684(9) 0.0343(3) Uani 1 d .
Cl1 Cl 0.2872(2) 0.6459(2) 0.1627(2) 0.0854(8) Uani 1 d .
P1 P 0.40831(9) 0.24915(15) 0.17203(9) 0.0350(3) Uani 1 d .
P2 P 0.21724(9) 0.25709(14) 0.04536(9) 0.0330(3) Uani 1 d .
C1 C 0.4817(4) 0.3545(7) 0.2233(4) 0.045(2) Uani 1 d .
C2 C 0.4649(5) 0.4702(8) 0.2062(5) 0.060(2) Uani 1 d .
H2A H 0.4161(5) 0.4914(8) 0.1722(5) 0.072 Uiso 1 calc R
C3 C 0.5204(7) 0.5546(9) 0.2396(6) 0.083(3) Uani 1 d .
H3A H 0.5089(7) 0.6324(9) 0.2290(6) 0.099 Uiso 1 calc R
C4 C 0.5936(7) 0.5209(14) 0.2891(6) 0.098(4) Uani 1 d .
H4A H 0.6324(7) 0.5762(14) 0.3098(6) 0.117 Uiso 1 calc R
C5 C 0.6088(6) 0.4074(15) 0.3074(7) 0.107(5) Uani 1 d .
H5A H 0.6570(6) 0.3858(15) 0.3423(7) 0.128 Uiso 1 calc R
C6 C 0.5533(5) 0.3246(9) 0.2746(6) 0.072(3) Uani 1 d .
H6A H 0.5644(5) 0.2473(9) 0.2873(6) 0.086 Uiso 1 calc R
C7 C 0.4378(4) 0.1112(6) 0.2233(4) 0.045(2) Uani 1 d .
C8 C 0.3923(5) 0.0679(6) 0.2702(4) 0.052(2) Uani 1 d .
H8A H 0.3493(5) 0.1104(6) 0.2769(4) 0.062 Uiso 1 calc R
C9 C 0.4105(6) -0.0398(7) 0.3078(5) 0.069(2) Uani 1 d .
H9A H 0.3790(6) -0.0698(7) 0.3380(5) 0.082 Uiso 1 calc R
C10 C 0.4760(6) -0.1003(8) 0.2992(5) 0.075(3) Uani 1 d .
H10A H 0.4894(6) -0.1709(8) 0.3245(5) 0.090 Uiso 1 calc R
C11 C 0.5211(6) -0.0566(8) 0.2536(5) 0.072(3) Uani 1 d .
H11A H 0.5654(6) -0.0974(8) 0.2487(5) 0.086 Uiso 1 calc R
C12 C 0.5017(5) 0.0475(8) 0.2148(5) 0.058(2) Uani 1 d .
H12A H 0.5321(5) 0.0749(8) 0.1827(5) 0.069 Uiso 1 calc R
C13 C 0.4374(4) 0.2300(6) 0.0804(4) 0.0403(14) Uani 1 d .
C14 C 0.4204(4) 0.1286(7) 0.0367(4) 0.052(2) Uani 1 d .
H14A H 0.3933(4) 0.0691(7) 0.0540(4) 0.063 Uiso 1 calc R
C15 C 0.4433(5) 0.1147(8) -0.0324(5) 0.064(2) Uani 1 d .
H15A H 0.4317(5) 0.0462(8) -0.0608(5) 0.077 Uiso 1 calc R
C16 C 0.4828(6) 0.2010(9) -0.0590(5) 0.070(3) Uani 1 d .
H16A H 0.4990(6) 0.1908(9) -0.1046(5) 0.084 Uiso 1 calc R
C17 C 0.4982(6) 0.3027(9) -0.0178(6) 0.074(3) Uani 1 d .
H17A H 0.5238(6) 0.3621(9) -0.0367(6) 0.088 Uiso 1 calc R
C18 C 0.4768(5) 0.3188(7) 0.0510(5) 0.056(2) Uani 1 d .
H18A H 0.4883(5) 0.3883(7) 0.0782(5) 0.068 Uiso 1 calc R
C19 C 0.2194(4) 0.1044(6) 0.0218(4) 0.0382(14) Uani 1 d .
C20 C 0.2532(5) 0.0284(6) 0.0815(5) 0.052(2) Uani 1 d .
H20A H 0.2755(5) 0.0565(6) 0.1321(5) 0.063 Uiso 1 calc R
C21 C 0.2545(6) -0.0886(7) 0.0676(7) 0.076(3) Uani 1 d .
H21A H 0.2784(6) -0.1395(7) 0.1080(7) 0.092 Uiso 1 calc R
C22 C 0.2195(7) -0.1284(8) -0.0073(8) 0.087(3) Uani 1 d .
H22A H 0.2204(7) -0.2071(8) -0.0177(8) 0.104 Uiso 1 calc R
C23 C 0.1830(7) -0.0538(9) -0.0673(6) 0.079(3) Uani 1 d .
H23A H 0.1590(7) -0.0822(9) -0.1175(6) 0.095 Uiso 1 calc R
C24 C 0.1823(5) 0.0618(7) -0.0526(5) 0.056(2) Uani 1 d .
H24A H 0.1568(5) 0.1122(7) -0.0926(5) 0.067 Uiso 1 calc R
C25 C 0.2591(4) 0.3409(6) -0.0220(4) 0.0387(14) Uani 1 d .
C26 C 0.2762(4) 0.2970(7) -0.0890(4) 0.048(2) Uani 1 d .
H26A H 0.2665(4) 0.2196(7) -0.1025(4) 0.057 Uiso 1 calc R
C27 C 0.3082(5) 0.3702(9) -0.1360(5) 0.061(2) Uani 1 d .
H27A H 0.3193(5) 0.3407(9) -0.1810(5) 0.073 Uiso 1 calc R
C28 C 0.3232(5) 0.4820(9) -0.1174(6) 0.070(3) Uani 1 d .
H28A H 0.3451(5) 0.5290(9) -0.1488(6) 0.084 Uiso 1 calc R
C29 C 0.3060(5) 0.5266(8) -0.0519(6) 0.066(2) Uani 1 d .
H29A H 0.3152(5) 0.6046(8) -0.0400(6) 0.079 Uiso 1 calc R
C30 C 0.2749(4) 0.4569(6) -0.0029(4) 0.047(2) Uani 1 d .
H30A H 0.2649(4) 0.4876(6) 0.0422(4) 0.057 Uiso 1 calc R
C31 C 0.1099(4) 0.2845(6) 0.0113(4) 0.0392(14) Uani 1 d .
C32 C 0.0589(5) 0.2050(8) 0.0308(5) 0.061(2) Uani 1 d .
H32A H 0.0803(5) 0.1425(8) 0.0627(5) 0.073 Uiso 1 calc R
C33 C -0.0231(5) 0.2164(10) 0.0039(6) 0.077(3) Uani 1 d .
H33A H -0.0563(5) 0.1621(10) 0.0175(6) 0.093 Uiso 1 calc R
C34 C -0.0550(5) 0.3094(10) -0.0435(6) 0.079(3) Uani 1 d .
H34A H -0.1100(5) 0.3178(10) -0.0626(6) 0.095 Uiso 1 calc R
C35 C -0.0045(5) 0.3898(9) -0.0621(5) 0.071(3) Uani 1 d .
H35A H -0.0256(5) 0.4532(9) -0.0933(5) 0.085 Uiso 1 calc R
C36 C 0.0775(4) 0.3766(7) -0.0347(4) 0.053(2) Uani 1 d .
H36A H 0.1109(4) 0.4313(7) -0.0479(4) 0.064 Uiso 1 calc R
O99 O 0.7500 -0.0379(11) 0.2500 0.114(4) Uiso 1 d SD
H99A H 0.7169 0.0032 0.2207 0.110 Uiso 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Pt1 P1 98.73(6) . .
P2 Pt1 S1 92.17(6) . .
P1 Pt1 S1 169.08(6) . .
P2 Pt1 S1 172.85(5) . 2
P1 Pt1 S1 88.01(6) . 2
S1 Pt1 S1 81.13(6) . 2
P2 Pt1 Zn1 123.03(4) . .
P1 Pt1 Zn1 122.16(4) . .
S1 Pt1 Zn1 50.52(4) . .
S1 Pt1 Zn1 50.41(4) 2 .
Cl1 Zn1 Cl1 108.9(2) . 2
Cl1 Zn1 S1 116.58(8) . .
Cl1 Zn1 S1 116.72(8) 2 .
Cl1 Zn1 S1 116.72(8) . 2
Cl1 Zn1 S1 116.58(8) 2 2
S1 Zn1 S1 79.00(8) . 2
Cl1 Zn1 Pt1 93.83(7) . .
Cl1 Zn1 Pt1 157.24(8) 2 .
S1 Zn1 Pt1 48.65(4) . .
S1 Zn1 Pt1 49.29(4) 2 .
Cl1 Zn1 Pt1 157.24(8) . 2
Cl1 Zn1 Pt1 93.83(7) 2 2
S1 Zn1 Pt1 49.29(4) . 2
S1 Zn1 Pt1 48.65(4) 2 2
Pt1 Zn1 Pt1 63.42(3) . 2
Pt1 S1 Pt1 86.83(5) . 2
Pt1 S1 Zn1 80.83(5) . .
Pt1 S1 Zn1 80.30(5) 2 .
C1 P1 C13 101.1(3) . .
C1 P1 C7 105.8(3) . .
C13 P1 C7 102.8(3) . .
C1 P1 Pt1 110.7(2) . .
C13 P1 Pt1 121.9(2) . .
C7 P1 Pt1 112.9(2) . .
C19 P2 C31 100.1(3) . .
C19 P2 C25 109.2(3) . .
C31 P2 C25 104.3(3) . .
C19 P2 Pt1 115.4(2) . .
C31 P2 Pt1 118.0(2) . .
C25 P2 Pt1 108.9(2) . .
C6 C1 C2 119.1(8) . .
C6 C1 P1 123.3(7) . .
C2 C1 P1 117.4(6) . .
C1 C2 C3 120.4(9) . .
C2 C3 C4 118.9(11) . .
C5 C4 C3 120.3(9) . .
C4 C5 C6 120.3(11) . .
C1 C6 C5 120.9(11) . .
C12 C7 C8 118.9(7) . .
C12 C7 P1 122.4(6) . .
C8 C7 P1 118.6(5) . .
C7 C8 C9 120.6(7) . .
C10 C9 C8 119.0(9) . .
C11 C10 C9 120.2(8) . .
C10 C11 C12 120.8(8) . .
C7 C12 C11 120.5(8) . .
C14 C13 C18 117.6(7) . .
C14 C13 P1 121.4(6) . .
C18 C13 P1 121.0(6) . .
C13 C14 C15 120.9(8) . .
C16 C15 C14 120.5(8) . .
C15 C16 C17 119.4(8) . .
C16 C17 C18 121.5(9) . .
C17 C18 C13 120.1(8) . .
C20 C19 C24 119.2(7) . .
C20 C19 P2 118.6(5) . .
C24 C19 P2 122.0(5) . .
C19 C20 C21 121.2(8) . .
C22 C21 C20 118.4(9) . .
C21 C22 C23 121.2(8) . .
C24 C23 C22 119.6(9) . .
C23 C24 C19 120.2(8) . .
C26 C25 C30 118.9(6) . .
C26 C25 P2 125.0(6) . .
C30 C25 P2 116.2(5) . .
C25 C26 C27 119.6(8) . .
C28 C27 C26 121.2(8) . .
C27 C28 C29 119.8(8) . .
C28 C29 C30 121.0(9) . .
C25 C30 C29 119.5(8) . .
C36 C31 C32 118.5(7) . .
C36 C31 P2 123.4(5) . .
C32 C31 P2 118.1(6) . .
C33 C32 C31 121.6(8) . .
C34 C33 C32 119.3(9) . .
C35 C34 C33 119.4(8) . .
C34 C35 C36 120.5(9) . .
C31 C36 C35 120.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P2 2.277(2) .
Pt1 P1 2.293(2) .
Pt1 S1 2.3515(15) .
Pt1 S1 2.378(2) 2
Pt1 Zn1 3.0923(11) .
Zn1 Cl1 2.244(2) .
Zn1 Cl1 2.244(2) 2
Zn1 S1 2.418(2) .
Zn1 S1 2.418(2) 2
Zn1 Pt1 3.0923(11) 2
S1 Pt1 2.378(2) 2
P1 C1 1.818(7) .
P1 C13 1.834(7) .
P1 C7 1.838(7) .
P2 C19 1.817(7) .
P2 C31 1.830(7) .
P2 C25 1.832(6) .
C1 C6 1.371(11) .
C1 C2 1.386(12) .
C2 C3 1.388(12) .
C3 C4 1.39(2) .
C4 C5 1.36(2) .
C5 C6 1.371(14) .
C7 C12 1.377(10) .
C7 C8 1.387(10) .
C8 C9 1.405(10) .
C9 C10 1.382(13) .
C10 C11 1.366(14) .
C11 C12 1.381(12) .
C13 C14 1.390(10) .
C13 C18 1.411(11) .
C14 C15 1.393(10) .
C15 C16 1.364(13) .
C16 C17 1.370(13) .
C17 C18 1.375(12) .
C19 C20 1.375(9) .
C19 C24 1.385(10) .
C20 C21 1.376(11) .
C21 C22 1.375(15) .
C22 C23 1.38(2) .
C23 C24 1.362(12) .
C25 C26 1.391(10) .
C25 C30 1.393(10) .
C26 C27 1.404(11) .
C27 C28 1.341(13) .
C28 C29 1.371(14) .
C29 C30 1.395(11) .
C31 C36 1.364(10) .
C31 C32 1.386(10) .
C32 C33 1.383(12) .
C33 C34 1.382(14) .
C34 C35 1.379(14) .
C35 C36 1.387(10) .
