#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008791.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_7008791
loop_
_publ_author_name
'Chang, Xiaohong'
'Lee, Kyung-Eun'
'Il Jeon, Sang'
'Kim, Yong-Joo'
'Lee, H.-K.'
'Lee, Soon W.'
_publ_section_title
;
 Bis(isothiocyanato)bis(phosphine) complexes of group 10 metals:
 reactivity toward organic isocyanides
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3722
_journal_paper_doi               10.1039/b508134c
_journal_year                    2005
_chemical_formula_sum            'C32 H48 N4 P2 Pt S2'
_chemical_formula_weight         809.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.367(12)
_cell_angle_beta                 104.795(12)
_cell_angle_gamma                104.703(11)
_cell_formula_units_Z            2
_cell_length_a                   9.9813(15)
_cell_length_b                   12.1211(14)
_cell_length_c                   16.122(3)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.98
_cell_volume                     1818.8(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.4418
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'YELLOW '
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK '
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+2.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                5452
_reflns_number_total             6345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508134c.txt
_cod_data_source_block           lke4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1818.7(5)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7008791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.68456(3) 0.782052(19) 0.734492(16) 0.04316(10) Uani 1 1 d . . .
P1 P 0.57197(18) 0.93154(14) 0.72095(12) 0.0494(4) Uani 1 1 d . . .
P2 P 0.7988(2) 0.63621(16) 0.77872(14) 0.0582(5) Uani 1 1 d . . .
N1 N 0.3966(6) 0.6033(5) 0.7229(4) 0.0567(14) Uani 1 1 d . . .
N2 N 0.9757(6) 0.9671(5) 0.7670(4) 0.0533(13) Uani 1 1 d . . .
C1 C 0.5028(7) 0.6723(5) 0.7250(4) 0.0498(15) Uani 1 1 d . . .
C2 C 0.2719(7) 0.5154(6) 0.7184(5) 0.0580(18) Uani 1 1 d . . .
C3 C 0.2479(9) 0.4779(7) 0.7955(6) 0.069(2) Uani 1 1 d . . .
C4 C 0.1212(9) 0.3911(7) 0.7892(7) 0.078(2) Uani 1 1 d . . .
H4 H 0.0985 0.3642 0.8392 0.094 Uiso 1 1 calc R . .
C5 C 0.0334(9) 0.3470(7) 0.7133(7) 0.076(3) Uani 1 1 d . . .
H5 H -0.0491 0.2891 0.7113 0.092 Uiso 1 1 calc R . .
C6 C 0.0605(9) 0.3841(7) 0.6371(7) 0.078(2) Uani 1 1 d . . .
H6 H -0.0018 0.3503 0.5848 0.094 Uiso 1 1 calc R . .
C7 C 0.1811(8) 0.4720(6) 0.6391(6) 0.064(2) Uani 1 1 d . . .
C8 C 0.3490(13) 0.5274(9) 0.8812(7) 0.105(3) Uani 1 1 d . . .
H8A H 0.2992 0.5114 0.9253 0.157 Uiso 1 1 calc R . .
H8B H 0.3838 0.6086 0.8799 0.157 Uiso 1 1 calc R . .
H8C H 0.4285 0.4937 0.8933 0.157 Uiso 1 1 calc R . .
C9 C 0.2131(12) 0.5187(9) 0.5569(6) 0.100(3) Uani 1 1 d . . .
H9A H 0.1505 0.4690 0.5082 0.151 Uiso 1 1 calc R . .
H9B H 0.3112 0.5229 0.5587 0.151 Uiso 1 1 calc R . .
H9C H 0.1979 0.5938 0.5518 0.151 Uiso 1 1 calc R . .
C10 C 0.8692(7) 0.8972(5) 0.7568(4) 0.0479(15) Uani 1 1 d . . .
C11 C 1.1063(7) 1.0516(5) 0.7788(5) 0.0501(16) Uani 1 1 d . . .
C12 C 1.1424(7) 1.0967(6) 0.7051(5) 0.0555(17) Uani 1 1 d . . .
C13 C 1.2729(8) 1.1796(6) 0.7199(6) 0.066(2) Uani 1 1 d . . .
H13 H 1.3016 1.2133 0.6733 0.079 Uiso 1 1 calc R . .
C14 C 1.3584(8) 1.2121(6) 0.7999(7) 0.072(2) Uani 1 1 d . . .
H14 H 1.4456 1.2669 0.8075 0.086 Uiso 1 1 calc R . .
C15 C 1.3196(8) 1.1659(7) 0.8708(6) 0.074(2) Uani 1 1 d . . .
H15 H 1.3806 1.1904 0.9254 0.089 Uiso 1 1 calc R . .
C16 C 1.1919(8) 1.0840(7) 0.8621(5) 0.0612(18) Uani 1 1 d . . .
C17 C 1.0454(10) 1.0591(8) 0.6170(5) 0.079(2) Uani 1 1 d . . .
H17A H 1.1003 1.0750 0.5754 0.118 Uiso 1 1 calc R . .
H17B H 0.9724 1.0996 0.6053 0.118 Uiso 1 1 calc R . .
H17C H 1.0013 0.9784 0.6135 0.118 Uiso 1 1 calc R . .
C18 C 1.1476(11) 1.0286(10) 0.9381(6) 0.097(3) Uani 1 1 d . . .
H18A H 1.2121 1.0685 0.9905 0.146 Uiso 1 1 calc R . .
H18B H 1.1511 0.9502 0.9365 0.146 Uiso 1 1 calc R . .
H18C H 1.0516 1.0318 0.9356 0.146 Uiso 1 1 calc R . .
C19 C 0.3856(8) 0.8952(8) 0.6597(6) 0.077(2) Uani 1 1 d . . .
H19A H 0.3328 0.8314 0.6846 0.092 Uiso 1 1 calc R . .
H19B H 0.3471 0.9597 0.6656 0.092 Uiso 1 1 calc R . .
C20 C 0.3590(10) 0.8631(9) 0.5638(6) 0.093(3) Uani 1 1 d . . .
H20A H 0.2578 0.8452 0.5364 0.139 Uiso 1 1 calc R . .
H20B H 0.3939 0.7976 0.5569 0.139 Uiso 1 1 calc R . .
H20C H 0.4085 0.9262 0.5379 0.139 Uiso 1 1 calc R . .
C21 C 0.5723(10) 0.9856(7) 0.8273(5) 0.071(2) Uani 1 1 d . . .
H21A H 0.6710 1.0113 0.8620 0.085 Uiso 1 1 calc R . .
H21B H 0.5333 1.0517 0.8207 0.085 Uiso 1 1 calc R . .
C22 C 0.4888(11) 0.9010(9) 0.8744(6) 0.093(3) Uani 1 1 d . . .
H22A H 0.4931 0.9363 0.9288 0.139 Uiso 1 1 calc R . .
H22B H 0.5291 0.8367 0.8837 0.139 Uiso 1 1 calc R . .
H22C H 0.3906 0.8757 0.8410 0.139 Uiso 1 1 calc R . .
C23 C 0.6686(8) 1.0531(6) 0.6761(5) 0.0619(18) Uani 1 1 d . . .
H23A H 0.7637 1.0814 0.7151 0.074 Uiso 1 1 calc R . .
H23B H 0.6805 1.0266 0.6223 0.074 Uiso 1 1 calc R . .
C24 C 0.6014(10) 1.1532(7) 0.6592(7) 0.081(2) Uani 1 1 d . . .
H24A H 0.6610 1.2119 0.6349 0.121 Uiso 1 1 calc R . .
H24B H 0.5929 1.1833 0.7123 0.121 Uiso 1 1 calc R . .
H24C H 0.5078 1.1275 0.6196 0.121 Uiso 1 1 calc R . .
C25 C 0.6892(17) 0.4936(12) 0.7461(10) 0.142(5) Uiso 1 1 d . . .
H25A H 0.7466 0.4409 0.7673 0.171 Uiso 1 1 calc R . .
H25B H 0.6113 0.4796 0.7737 0.171 Uiso 1 1 calc R . .
C26 C 0.6244(12) 0.4656(9) 0.6494(7) 0.099(3) Uiso 1 1 d . . .
H26A H 0.5723 0.3864 0.6385 0.149 Uiso 1 1 calc R . .
H26B H 0.6999 0.4806 0.6209 0.149 Uiso 1 1 calc R . .
H26C H 0.5603 0.5123 0.6281 0.149 Uiso 1 1 calc R . .
C27 C 0.9594(18) 0.6293(15) 0.7442(12) 0.167(6) Uiso 1 1 d . . .
H27A H 0.9831 0.5589 0.7624 0.200 Uiso 1 1 calc R . .
H27B H 0.9339 0.6242 0.6819 0.200 Uiso 1 1 calc R . .
C28 C 1.0896(13) 0.7240(10) 0.7755(8) 0.115(4) Uiso 1 1 d . . .
H28A H 1.1662 0.7090 0.7552 0.172 Uiso 1 1 calc R . .
H28B H 1.1168 0.7310 0.8372 0.172 Uiso 1 1 calc R . .
H28C H 1.0709 0.7940 0.7543 0.172 Uiso 1 1 calc R . .
C29 C 0.863(2) 0.6399(16) 0.8945(11) 0.173(6) Uiso 1 1 d . . .
H29A H 0.8986 0.5735 0.9095 0.207 Uiso 1 1 calc R . .
H29B H 0.9419 0.7075 0.9147 0.207 Uiso 1 1 calc R . .
C30 C 0.7536(19) 0.6412(15) 0.9380(11) 0.169(6) Uiso 1 1 d . . .
H30A H 0.7894 0.6319 0.9980 0.253 Uiso 1 1 calc R . .
H30B H 0.6698 0.5798 0.9134 0.253 Uiso 1 1 calc R . .
H30C H 0.7290 0.7129 0.9316 0.253 Uiso 1 1 calc R . .
S1 S 0.3167(3) 0.2273(2) 0.44950(15) 0.0881(7) Uani 1 1 d . . .
N3 N 0.0411(13) 0.2444(9) 0.4398(7) 0.119(3) Uani 1 1 d . . .
C31 C 0.1536(13) 0.2383(7) 0.4436(6) 0.081(3) Uani 1 1 d . . .
S2 S 0.2688(6) 0.7194(5) 0.0389(4) 0.209(3) Uani 1 1 d . . .
N4 N 0.1129(15) 0.7902(15) 0.1188(11) 0.159(7) Uani 1 1 d . . .
C32 C 0.1640(19) 0.7589(15) 0.0935(10) 0.120(6) Uani 1 1 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'
N N 0.0061 0.0033 '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'
Pt Pt -1.7033 8.3905 '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
_geom_angle_publ_flag
C1 Pt1 C10 173.9(3) . . ?
C1 Pt1 P1 90.4(2) . . ?
C10 Pt1 P1 88.4(2) . . ?
C1 Pt1 P2 88.4(2) . . ?
C10 Pt1 P2 91.59(19) . . ?
P1 Pt1 P2 167.99(7) . . ?
C19 P1 C23 108.2(4) . . ?
C19 P1 C21 104.9(4) . . ?
C23 P1 C21 105.1(4) . . ?
C19 P1 Pt1 116.0(3) . . ?
C23 P1 Pt1 111.8(2) . . ?
C21 P1 Pt1 110.0(3) . . ?
C25 P2 C29 105.0(8) . . ?
C25 P2 C27 100.2(7) . . ?
C29 P2 C27 102.1(8) . . ?
C25 P2 Pt1 115.2(5) . . ?
C29 P2 Pt1 112.2(6) . . ?
C27 P2 Pt1 120.2(6) . . ?
C1 N1 C2 176.6(7) . . ?
C10 N2 C11 179.2(7) . . ?
N1 C1 Pt1 176.4(6) . . ?
C7 C2 C3 123.9(7) . . ?
C7 C2 N1 119.0(7) . . ?
C3 C2 N1 117.1(7) . . ?
C2 C3 C4 116.0(8) . . ?
C2 C3 C8 122.6(7) . . ?
C4 C3 C8 121.4(8) . . ?
C5 C4 C3 121.0(9) . . ?
C4 C5 C6 122.1(8) . . ?
C5 C6 C7 119.6(9) . . ?
C2 C7 C6 117.4(8) . . ?
C2 C7 C9 121.1(7) . . ?
C6 C7 C9 121.6(8) . . ?
N2 C10 Pt1 177.3(6) . . ?
C16 C11 C12 124.2(6) . . ?
C16 C11 N2 118.2(6) . . ?
C12 C11 N2 117.6(6) . . ?
C13 C12 C11 115.6(7) . . ?
C13 C12 C17 122.5(7) . . ?
C11 C12 C17 121.8(7) . . ?
C14 C13 C12 121.4(8) . . ?
C13 C14 C15 121.4(7) . . ?
C14 C15 C16 121.0(8) . . ?
C15 C16 C11 116.4(7) . . ?
C15 C16 C18 122.5(8) . . ?
C11 C16 C18 121.1(7) . . ?
C20 C19 P1 115.0(6) . . ?
C22 C21 P1 114.7(6) . . ?
C24 C23 P1 116.9(6) . . ?
C26 C25 P2 115.9(10) . . ?
C28 C27 P2 117.5(12) . . ?
C30 C29 P2 113.4(14) . . ?
N3 C31 S1 179.0(10) . . ?
N4 C32 S2 171(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.927(7) . ?
Pt1 C10 1.955(7) . ?
Pt1 P1 2.3468(17) . ?
Pt1 P2 2.3575(18) . ?
P1 C19 1.808(8) . ?
P1 C23 1.809(7) . ?
P1 C21 1.830(8) . ?
P2 C25 1.788(15) . ?
P2 C29 1.808(18) . ?
P2 C27 1.846(17) . ?
N1 C1 1.164(8) . ?
N1 C2 1.404(8) . ?
N2 C10 1.152(8) . ?
N2 C11 1.406(8) . ?
C2 C7 1.376(11) . ?
C2 C3 1.382(11) . ?
C3 C4 1.405(11) . ?
C3 C8 1.503(13) . ?
C4 C5 1.327(13) . ?
C5 C6 1.377(14) . ?
C6 C7 1.384(11) . ?
C7 C9 1.521(13) . ?
C11 C16 1.386(10) . ?
C11 C12 1.402(10) . ?
C12 C13 1.391(10) . ?
C12 C17 1.494(11) . ?
C13 C14 1.345(13) . ?
C14 C15 1.376(13) . ?
C15 C16 1.377(11) . ?
C16 C18 1.512(12) . ?
C19 C20 1.532(13) . ?
C21 C22 1.491(12) . ?
C23 C24 1.523(10) . ?
C25 C26 1.526(17) . ?
C27 C28 1.470(18) . ?
C29 C30 1.44(2) . ?
S1 C31 1.646(12) . ?
N3 C31 1.130(13) . ?
S2 C32 1.677(18) . ?
N4 C32 0.880(19) . ?
