#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003303
loop_
_publ_author_name
'Kapoor, P.'
'Lövqvist, K.'
'Oskarsson, Å.'
_publ_contact_author
;
Åke Oskarsson
Inorganic Chemistry 1
Chemical Center
Box 124
S-221 00 Lund
Sweden
;
_publ_section_title
;
 The trans Influence of the Silyl Ligand. Structure of
 trans-[PtCl(SiPh₃)(PMe₂Ph)₂]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              611
_journal_page_last               613
_journal_paper_doi               10.1107/S0108270194011170
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;The title compound was prepared by the interaction of
cis-[PtCl₂(PMe₂Ph)₂] with triphenylsilane in boiling
benzene--triethylamine solution (Chatt, Earborn, Ibekwe &
Kapoor, 1967). Single crystals were formed on cooling to room
temperature.
;
_chemical_formula_sum            'C34 H37 Cl P2 Pt Si'
_chemical_formula_weight         766.26
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.716(1)
_cell_length_b                   17.431(4)
_cell_length_c                   35.029(7)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    295
_cell_measurement_theta_max      51.1
_cell_measurement_theta_min      19.2
_cell_volume                     6543(2)
_computing_cell_refinement
'LATCON, Xtal3.2 (Schwarzenbach & King, 1992)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'Patterson and Difference Fourier methods'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7109
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -2.10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.569
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             3040.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.26590
_refine_diff_density_min         -0.73613
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.302
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.0094
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0336
_reflns_number_observed          3526
_reflns_number_total             7109
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1204.cif
_cod_data_source_block           ptclsi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6543.0(10)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_database_code               2003303
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +y,1/2-z'
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
_atom_site_calc_attached_atom
Pt 0.34567(2) 0.05467(1) 0.64573(7) 2.78(1) Uani ? ?
Cl 0.5290(2) 0.0063(1) 0.68073(5) 5.2(1) Uani ? ?
P(1) 0.4743(2) 0.0734(1) 0.59466(5) 4.2(1) Uani ? ?
P(2) 0.2452(2) 0.0533(1) 0.70446(5) 3.43(8) Uani ? ?
Si 0.1623(2) 0.0703(1) 0.61136(5) 2.76(8) Uani ? ?
C(10) 0.4383(7) 0.1422(4) 0.5584(2) 4.0(4) Uani ? ?
C(11) 0.467(1) 0.1316(5) 0.5201(2) 5.9(5) Uani ? ?
C(12) 0.446(1) 0.1882(6) 0.4936(3) 8.5(7) Uani ? ?
C(13) 0.393(2) 0.2551(7) 0.5049(4) 12(1) Uani ? ?
C(14) 0.360(2) 0.2666(6) 0.5419(4) 12(1) Uani ? ?
C(15) 0.383(1) 0.2109(5) 0.5688(2) 7.2(6) Uani ? ?
C(16) 0.6229(8) 0.1187(9) 0.6110(3) 10.5(8) Uani ? ?
C(17) 0.516(1) -0.0138(8) 0.5701(3) 8.5(8) Uani ? ?
C(20) 0.3055(6) 0.1332(5) 0.7327(2) 3.7(3) Uani ? ?
C(21) 0.3874(8) 0.1850(5) 0.7176(2) 4.9(4) Uani ? ?
C(22) 0.426(1) 0.2477(6) 0.7384(3) 6.7(6) Uani ? ?
C(23) 0.386(1) 0.2612(6) 0.7735(3) 6.9(6) Uani ? ?
C(24) 0.307(1) 0.2073(7) 0.7902(3) 7.2(6) Uani ? ?
C(25) 0.2673(8) 0.1433(6) 0.7699(2) 5.6(5) Uani ? ?
C(26) 0.0785(7) 0.0666(6) 0.7099(2) 4.9(5) Uani ? ?
C(27) 0.273(1) -0.0325(6) 0.7327(3) 5.5(5) Uani ? ?
C(30) 0.0803(7) 0.1657(4) 0.6186(2) 3.5(3) Uani ? ?
C(31) 0.1322(7) 0.2227(4) 0.6412(2) 4.4(4) Uani ? ?
C(32) 0.073(1) 0.2922(5) 0.6462(3) 6.1(5) Uani ? ?
C(33) -0.036(1) 0.3072(6) 0.6289(3) 7.1(6) Uani ? ?
C(34) -0.092(1) 0.2525(7) 0.6063(3) 6.4(5) Uani ? ?
C(35) -0.0318(8) 0.1820(5) 0.6009(2) 5.1(4) Uani ? ?
C(40) 0.0555(6) -0.0110(4) 0.6266(2) 3.2(3) Uani ? ?
C(41) 0.1066(8) -0.0837(5) 0.6335(2) 4.4(4) Uani ? ?
C(42) 0.032(1) -0.1445(5) 0.6459(3) 6.8(5) Uani ? ?
C(43) -0.093(1) -0.1341(6) 0.6515(3) 6.4(6) Uani ? ?
C(44) -0.1446(8) -0.0644(6) 0.6446(3) 6.2(5) Uani ? ?
C(45) -0.0719(7) -0.0044(5) 0.6325(2) 4.4(4) Uani ? ?
C(50) 0.1689(6) 0.0566(5) 0.5576(2) 4.1(3) Uani ? ?
C(51) 0.1429(8) 0.1120(6) 0.5315(2) 6.4(5) Uani ? ?
C(52) 0.141(1) 0.100(1) 0.4927(3) 10(1) Uani ? ?
C(53) 0.166(1) 0.031(1) 0.4790(3) 10(1) Uani ? ?
C(54) 0.192(1) -0.028(1) 0.5025(4) 11(1) Uani ? ?
C(55) 0.194(1) -0.0136(6) 0.5423(2) 7.1(6) Uani ? ?
H(1) 0.050(7) 0.112(4) 0.693(2) 5.5 Uiso calc C(26)
H(2) 0.062(7) 0.072(4) 0.733(2) 5.5 Uiso calc C(26)
H(3) 0.034(7) 0.026(4) 0.704(2) 5.5 Uiso calc C(26)
H(4) 0.357(7) -0.038(5) 0.736(2) 6.3 Uiso calc C(27)
H(5) 0.230(8) -0.074(4) 0.719(2) 6.3 Uiso calc C(27)
H(6) 0.245(8) -0.023(5) 0.757(2) 6.3 Uiso calc C(27)
H(7) 0.5022 0.0842 0.5121 7.1 Uiso calc C(11)
H(8) 0.4683 0.1804 0.4676 10.2 Uiso calc C(12)
H(9) 0.3795 0.2946 0.4867 15.0 Uiso calc C(13)
H(10) 0.3215 0.3133 0.5493 14.8 Uiso calc C(14)
H(11) 0.3604 0.2195 0.5947 8.6 Uiso calc C(15)
H(12) 0.4182 0.1777 0.6924 5.9 Uiso calc C(21)
H(13) 0.4833 0.2825 0.7272 8.1 Uiso calc C(22)
H(14) 0.4102 0.3062 0.7869 8.3 Uiso calc C(23)
H(15) 0.2793 0.2144 0.8158 8.7 Uiso calc C(24)
H(16) 0.2143 0.1066 0.7817 6.8 Uiso calc C(25)
H(17) 0.2099 0.2137 0.6535 5.3 Uiso calc C(31)
H(18) 0.1102 0.3300 0.6621 7.3 Uiso calc C(32)
H(19) -0.0745 0.3557 0.6322 8.6 Uiso calc C(33)
H(20) -0.1697 0.2625 0.5945 7.7 Uiso calc C(34)
H(21) -0.0691 0.1446 0.5848 6.1 Uiso calc C(35)
H(22) 0.1933 -0.0918 0.6297 5.2 Uiso calc C(41)
H(23) 0.0683 -0.1934 0.6505 8.1 Uiso calc C(42)
H(24) -0.1433 -0.1754 0.6601 7.7 Uiso calc C(43)
H(25) -0.2316 -0.0572 0.6482 7.5 Uiso calc C(44)
H(26) -0.1106 0.0438 0.6279 5.2 Uiso calc C(45)
H(27) 0.1253 0.1622 0.5405 7.7 Uiso calc C(51)
H(28) 0.1205 0.1404 0.4758 12.3 Uiso calc C(52)
H(29) 0.1662 0.0228 0.4522 12.3 Uiso calc C(53)
H(30) 0.2082 -0.0775 0.4927 13.1 Uiso calc C(54)
H(31) 0.2130 -0.0548 0.5590 8.5 Uiso calc C(55)
H(34) 0.425(9) -0.036(5) 0.550(3) 9.1 Uiso calc C(17)
H(35) 0.54(1) -0.045(6) 0.586(3) 9.1 Uiso calc C(17)
H(36) 0.58(1) -0.005(6) 0.557(3) 9.1 Uiso calc C(17)
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Pt 'International Tables' -2.352 8.388
Cl 'International Tables' 0.132 0.159
Si 'International Tables' 0.072 0.071
P 'International Tables' 0.090 0.095
C 'International Tables' 0.002 0.002
H 'International Tables' 0.000 0.000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 2 2
2 1 19
6 2 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl Pt P(1) 87.55(7) yes
Cl Pt P(2) 85.73(6) yes
Cl Pt Si 166.74(7) yes
P(1) Pt P(2) 167.44(7) yes
P(1) Pt Si 95.05(7) yes
P(2) Pt Si 93.90(6) yes
Pt P(1) C(10) 121.5(3) yes
Pt P(1) C(16) 109.6(3) yes
Pt P(1) C(17) 113.7(4) yes
C(10) P(1) C(16) 96.8(5) ?
C(10) P(1) C(17) 106.3(4) ?
C(16) P(1) C(17) 107.1(7) ?
Pt P(2) C(20) 107.9(3) yes
Pt P(2) C(26) 123.3(3) yes
Pt P(2) C(27) 114.5(3) yes
C(20) P(2) C(26) 101.3(4) ?
C(20) P(2) C(27) 106.0(4) ?
C(26) P(2) C(27) 102.0(5) ?
Pt Si C(30) 115.2(2) yes
Pt Si C(40) 106.1(2) yes
Pt Si C(50) 117.9(2) yes
C(30) Si C(40) 109.7(3) ?
C(30) Si C(50) 105.0(3) ?
C(40) Si C(50) 102.0(3) ?
P(1) C(10) C(11) 123.2(6) ?
P(1) C(10) C(15) 119.1(6) ?
C(11) C(10) C(15) 117.6(8) ?
C(10) C(11) C(12) 121.4(8) ?
C(10) C(11) H(7) 119.3145 ?
C(12) C(11) H(7) 119.3247 ?
C(11) C(12) C(13) 119.4(10) ?
C(11) C(12) H(8) 120.3270 ?
C(13) C(12) H(8) 120.3168 ?
C(12) C(13) C(14) 120.0(10) ?
C(12) C(13) H(9) 119.5589 ?
C(14) C(13) H(9) 119.5519 ?
C(13) C(14) C(15) 120.0(10) ?
C(13) C(14) H(10) 119.9062 ?
C(15) C(14) H(10) 119.9081 ?
C(10) C(15) C(14) 120.5(8) ?
C(10) C(15) H(11) 119.7280 ?
C(14) C(15) H(11) 119.7312 ?
P(1) C(17) H(34) 109(4) ?
P(1) C(17) H(35) 108(7) ?
P(1) C(17) H(36) 108(7) ?
H(34) C(17) H(35) 111(9) ?
H(34) C(17) H(36) 112(8) ?
H(35) C(17) H(36) 106(10) ?
P(2) C(20) C(21) 121.5(6) ?
P(2) C(20) C(25) 120.3(7) ?
C(21) C(20) C(25) 118.2(7) ?
C(20) C(21) C(22) 120.8(7) ?
C(20) C(21) H(12) 119.6192 ?
C(22) C(21) H(12) 119.6119 ?
C(21) C(22) C(23) 122.5(10) ?
C(21) C(22) H(13) 118.7463 ?
C(23) C(22) H(13) 118.7610 ?
C(22) C(23) C(24) 117.8(9) ?
C(22) C(23) H(14) 121.0948 ?
C(24) C(23) H(14) 121.1105 ?
C(23) C(24) C(25) 120.8(8) ?
C(23) C(24) H(15) 119.6125 ?
C(25) C(24) H(15) 119.6174 ?
C(20) C(25) C(24) 119.9(9) ?
C(20) C(25) H(16) 120.0767 ?
C(24) C(25) H(16) 120.0674 ?
P(2) C(26) H(1) 109(4) ?
P(2) C(26) H(2) 108(5) ?
P(2) C(26) H(3) 114(5) ?
H(1) C(26) H(2) 113(7) ?
H(1) C(26) H(3) 108(6) ?
H(2) C(26) H(3) 101(7) ?
P(2) C(27) H(4) 108(5) ?
P(2) C(27) H(5) 105(4) ?
P(2) C(27) H(6) 107(5) ?
H(4) C(27) H(5) 116(7) ?
H(4) C(27) H(6) 102(7) ?
H(5) C(27) H(6) 116(7) ?
Si C(30) C(31) 121.2(6) ?
Si C(30) C(35) 121.5(6) ?
C(31) C(30) C(35) 117.2(7) ?
C(30) C(31) C(32) 121.2(8) ?
C(30) C(31) H(17) 119.3895 ?
C(32) C(31) H(17) 119.3968 ?
C(31) C(32) C(33) 120.9(9) ?
C(31) C(32) H(18) 119.5725 ?
C(33) C(32) H(18) 119.5746 ?
C(32) C(33) C(34) 120.3(9) ?
C(32) C(33) H(19) 119.8675 ?
C(34) C(33) H(19) 119.8715 ?
C(33) C(34) C(35) 119.2(9) ?
C(33) C(34) H(20) 120.4033 ?
C(35) C(34) H(20) 120.4204 ?
C(30) C(35) C(34) 121.2(8) ?
C(30) C(35) H(21) 119.3864 ?
C(34) C(35) H(21) 119.3830 ?
Si C(40) C(41) 119.2(5) ?
Si C(40) C(45) 125.1(6) ?
C(41) C(40) C(45) 115.7(7) ?
C(40) C(41) C(42) 121.1(8) ?
C(40) C(41) H(22) 119.4634 ?
C(42) C(41) H(22) 119.4563 ?
C(41) C(42) C(43) 120.3(9) ?
C(41) C(42) H(23) 119.8676 ?
C(43) C(42) H(23) 119.8741 ?
C(42) C(43) C(44) 119.7(8) ?
C(42) C(43) H(24) 120.1322 ?
C(44) C(43) H(24) 120.1376 ?
C(43) C(44) C(45) 120.4(8) ?
C(43) C(44) H(25) 119.8211 ?
C(45) C(44) H(25) 119.8227 ?
C(40) C(45) C(44) 122.8(8) ?
C(40) C(45) H(26) 118.5795 ?
C(44) C(45) H(26) 118.5771 ?
Si C(50) C(51) 124.8(7) ?
Si C(50) C(55) 120.6(7) ?
C(51) C(50) C(55) 114.5(8) ?
C(50) C(51) C(52) 123.0(10) ?
C(50) C(51) H(27) 118.1125 ?
C(52) C(51) H(27) 118.0964 ?
C(51) C(52) C(53) 119.0(10) ?
C(51) C(52) H(28) 120.0484 ?
C(53) C(52) H(28) 120.0386 ?
C(52) C(53) C(54) 120.0(10) ?
C(52) C(53) H(29) 119.6211 ?
C(54) C(53) H(29) 119.6394 ?
C(53) C(54) C(55) 118.0(10) ?
C(53) C(54) H(30) 120.8118 ?
C(55) C(54) H(30) 120.7966 ?
C(50) C(55) C(54) 122.0(10) ?
C(50) C(55) H(31) 118.6754 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl 2.465(2) yes
Pt P(1) 2.282(2) yes
Pt P(2) 2.322(2) yes
Pt Si 2.321(2) yes
P(1) C(10) 1.788(7) ?
P(1) C(16) 1.867(9) ?
P(1) C(17) 1.800(10) ?
P(2) C(20) 1.825(7) ?
P(2) C(26) 1.811(8) ?
P(2) C(27) 1.818(10) ?
Si C(30) 1.898(7) ?
Si C(40) 1.898(7) ?
Si C(50) 1.901(7) ?
C(10) C(11) 1.391(9) ?
C(10) C(15) 1.380(10) ?
C(11) C(12) 1.370(10) ?
C(11) H(7) 0.9500 ?
C(12) C(13) 1.360(10) ?
C(12) H(8) 0.9500 ?
C(13) C(14) 1.360(10) ?
C(13) H(9) 0.9500 ?
C(14) C(15) 1.370(10) ?
C(14) H(10) 0.9500 ?
C(15) H(11) 0.9500 ?
C(17) H(34) 1.25(9) ?
C(17) H(35) 0.81(10) ?
C(17) H(36) 0.85(9) ?
C(20) C(21) 1.366(10) ?
C(20) C(25) 1.379(9) ?
C(21) C(22) 1.380(10) ?
C(21) H(12) 0.9500 ?
C(22) C(23) 1.320(10) ?
C(22) H(13) 0.9500 ?
C(23) C(24) 1.400(10) ?
C(23) H(14) 0.9500 ?
C(24) C(25) 1.390(10) ?
C(24) H(15) 0.9500 ?
C(25) H(16) 0.9500 ?
C(26) H(1) 1.04(7) ?
C(26) H(2) 0.82(7) ?
C(26) H(3) 0.88(7) ?
C(27) H(4) 0.91(8) ?
C(27) H(5) 0.99(8) ?
C(27) H(6) 0.91(8) ?
C(30) C(31) 1.387(9) ?
C(30) C(35) 1.381(10) ?
C(31) C(32) 1.380(10) ?
C(31) H(17) 0.9500 ?
C(32) C(33) 1.340(10) ?
C(32) H(18) 0.9501 ?
C(33) C(34) 1.370(10) ?
C(33) H(19) 0.9500 ?
C(34) C(35) 1.400(10) ?
C(34) H(20) 0.9499 ?
C(35) H(21) 0.9501 ?
C(40) C(41) 1.402(10) ?
C(40) C(45) 1.385(9) ?
C(41) C(42) 1.400(10) ?
C(41) H(22) 0.9500 ?
C(42) C(43) 1.360(10) ?
C(42) H(23) 0.9500 ?
C(43) C(44) 1.360(10) ?
C(43) H(24) 0.9500 ?
C(44) C(45) 1.370(10) ?
C(44) H(25) 0.9500 ?
C(45) H(26) 0.9500 ?
C(50) C(51) 1.360(10) ?
C(50) C(55) 1.360(10) ?
C(51) C(52) 1.380(10) ?
C(51) H(27) 0.9500 ?
C(52) C(53) 1.32(2) ?
C(52) H(28) 0.9498 ?
C(53) C(54) 1.34(2) ?
C(53) H(29) 0.9499 ?
C(54) C(55) 1.420(10) ?
C(54) H(30) 0.9501 ?
C(55) H(31) 0.9500 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl H(C25) 2.96(7) 8_556 yes
C(32) H(C23) 2.93(8) 8_456 yes
C(34) H(C12) 2.91(8) 2_456 yes
C(23) C(32) 3.500(10) 8_556 yes
