#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/08/7010890.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_7010890
loop_
_publ_author_name
'Jeremy S. L. Yeo'
'Jagadese J. Vittal'
'William Henderson'
'T. S. Andy Hor'
_publ_section_title
;
 Exploring the Lewis basicity of the metalloligand [Pt2(μ-Se)2(PPh3)4]
 on metal substrates by electrospray mass spectrometry. Synthesis,
 characterization and structural studies of new platinum selenido
 phosphine complexes containing the {Pt2Se2} core
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              328
_journal_page_last               336
_journal_paper_doi               10.1039/b104996h
_journal_year                    2002
_chemical_formula_sum            'C73 H66 Cd Cl4 O2 P4 Pt2 Se2'
_chemical_formula_weight         1901.44
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.918(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.2097(12)
_cell_length_b                   11.8079(9)
_cell_length_c                   17.6063(12)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.45
_cell_volume                     3440.6(4)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    5.714
_exptl_absorpt_correction_T_max  0.3783
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'long rod, cut'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                4460
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104996h.txt
_cod_data_source_block           202
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7010890
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_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 0.784371(15) 0.20055(2) 0.668006(14) 0.02640(9) Uani 1 1 d . . .
Se1 Se 0.65697(4) 0.13883(6) 0.69268(4) 0.03114(18) Uani 1 1 d . . .
Cd1 Cd 0.7500 -0.04112(7) 0.7500 0.0523(2) Uani 1 2 d S . .
Cl1 Cl 0.79860(18) -0.1548(2) 0.65684(16) 0.0819(8) Uani 1 1 d . . .
P1 P 0.71897(10) 0.24753(17) 0.54143(10) 0.0305(4) Uani 1 1 d . . .
P2 P 0.91253(10) 0.25398(17) 0.66921(10) 0.0327(4) Uani 1 1 d . . .
C1A C 0.7591(4) 0.1617(6) 0.4738(4) 0.0319(17) Uani 1 1 d . . .
C2A C 0.7749(4) 0.0505(7) 0.4937(4) 0.0413(19) Uani 1 1 d . . .
H2A H 0.7631 0.0225 0.5393 0.050 Uiso 1 1 calc R . .
C3A C 0.8077(4) -0.0225(7) 0.4488(5) 0.046(2) Uani 1 1 d . . .
H3A H 0.8183 -0.0986 0.4637 0.055 Uiso 1 1 calc R . .
C4A C 0.8241(5) 0.0188(9) 0.3830(6) 0.060(3) Uani 1 1 d . . .
H4A H 0.8445 -0.0302 0.3510 0.072 Uiso 1 1 calc R . .
C5A C 0.8114(5) 0.1316(9) 0.3620(5) 0.052(2) Uani 1 1 d . . .
H5A H 0.8258 0.1596 0.3177 0.062 Uiso 1 1 calc R . .
C6A C 0.7771(4) 0.2040(7) 0.4070(4) 0.0422(19) Uani 1 1 d . . .
H6A H 0.7663 0.2801 0.3921 0.051 Uiso 1 1 calc R . .
C1B C 0.7225(4) 0.3972(6) 0.5182(4) 0.0336(17) Uani 1 1 d . . .
C2B C 0.6872(5) 0.4404(7) 0.4421(4) 0.047(2) Uani 1 1 d . . .
H2B H 0.6628 0.3912 0.4004 0.056 Uiso 1 1 calc R . .
C3B C 0.6886(6) 0.5563(9) 0.4289(6) 0.069(3) Uani 1 1 d . . .
H3B H 0.6648 0.5858 0.3783 0.083 Uiso 1 1 calc R . .
C4B C 0.7251(6) 0.6289(8) 0.4907(7) 0.070(3) Uani 1 1 d . . .
H4B H 0.7265 0.7071 0.4811 0.084 Uiso 1 1 calc R . .
C5B C 0.7591(5) 0.5886(8) 0.5652(6) 0.062(2) Uani 1 1 d . . .
H5B H 0.7832 0.6383 0.6066 0.075 Uiso 1 1 calc R . .
C6B C 0.7572(5) 0.4716(7) 0.5785(5) 0.048(2) Uani 1 1 d . . .
H6B H 0.7801 0.4433 0.6296 0.058 Uiso 1 1 calc R . .
C1C C 0.6100(4) 0.2232(6) 0.5075(4) 0.0337(17) Uani 1 1 d . . .
C2C C 0.5767(4) 0.1279(7) 0.4658(4) 0.0431(19) Uani 1 1 d . . .
H2C H 0.6105 0.0713 0.4548 0.052 Uiso 1 1 calc R . .
C3C C 0.4930(5) 0.1157(8) 0.4399(5) 0.057(2) Uani 1 1 d . . .
H3C H 0.4708 0.0509 0.4109 0.069 Uiso 1 1 calc R . .
C4C C 0.4427(5) 0.1958(9) 0.4559(5) 0.062(3) Uani 1 1 d . . .
H4C H 0.3864 0.1866 0.4379 0.075 Uiso 1 1 calc R . .
C5C C 0.4756(5) 0.2914(9) 0.4991(5) 0.063(3) Uani 1 1 d . . .
H5C H 0.4416 0.3467 0.5111 0.076 Uiso 1 1 calc R . .
C6C C 0.5585(4) 0.3048(8) 0.5241(4) 0.050(2) Uani 1 1 d . . .
H6C H 0.5804 0.3699 0.5528 0.061 Uiso 1 1 calc R . .
C1D C 0.9432(4) 0.2694(7) 0.5769(4) 0.0358(18) Uani 1 1 d . . .
C2D C 0.9272(4) 0.3692(7) 0.5338(4) 0.046(2) Uani 1 1 d . . .
H2D H 0.9012 0.4294 0.5518 0.056 Uiso 1 1 calc R . .
C3D C 0.9497(5) 0.3806(8) 0.4642(5) 0.055(2) Uani 1 1 d . . .
H3D H 0.9372 0.4476 0.4345 0.066 Uiso 1 1 calc R . .
C4D C 0.9895(5) 0.2957(10) 0.4387(5) 0.063(3) Uani 1 1 d . . .
H4D H 1.0073 0.3056 0.3931 0.076 Uiso 1 1 calc R . .
C5D C 1.0039(5) 0.1948(9) 0.4799(5) 0.061(3) Uani 1 1 d . . .
H5D H 1.0297 0.1350 0.4613 0.073 Uiso 1 1 calc R . .
C6D C 0.9804(4) 0.1812(7) 0.5488(4) 0.047(2) Uani 1 1 d . . .
H6D H 0.9898 0.1121 0.5764 0.056 Uiso 1 1 calc R . .
C1E C 0.9864(4) 0.1503(8) 0.7221(4) 0.042(2) Uani 1 1 d . . .
C2E C 0.9697(5) 0.0378(8) 0.7056(5) 0.049(2) Uani 1 1 d . . .
H2E H 0.9207 0.0167 0.6695 0.059 Uiso 1 1 calc R . .
C3E C 1.0254(6) -0.0465(9) 0.7425(5) 0.064(3) Uani 1 1 d . . .
H3E H 1.0136 -0.1235 0.7318 0.077 Uiso 1 1 calc R . .
C4E C 1.0967(6) -0.0142(12) 0.7941(5) 0.073(3) Uani 1 1 d . . .
H4E H 1.1353 -0.0692 0.8178 0.088 Uiso 1 1 calc R . .
C5E C 1.1125(6) 0.0990(13) 0.8115(6) 0.089(4) Uani 1 1 d . . .
H5E H 1.1611 0.1203 0.8482 0.107 Uiso 1 1 calc R . .
C6E C 1.0580(5) 0.1805(9) 0.7760(5) 0.060(3) Uani 1 1 d . . .
H6E H 1.0694 0.2572 0.7883 0.072 Uiso 1 1 calc R . .
C1F C 0.9418(4) 0.3886(6) 0.7201(4) 0.0368(18) Uani 1 1 d . . .
C2F C 1.0075(5) 0.4506(8) 0.7127(4) 0.052(2) Uani 1 1 d . . .
H2F H 1.0401 0.4213 0.6825 0.063 Uiso 1 1 calc R . .
C3F C 1.0265(6) 0.5560(9) 0.7494(5) 0.067(3) Uani 1 1 d . . .
H3F H 1.0703 0.5981 0.7424 0.080 Uiso 1 1 calc R . .
C4F C 0.9799(6) 0.5979(8) 0.7962(5) 0.064(3) Uani 1 1 d . . .
H4F H 0.9928 0.6680 0.8220 0.076 Uiso 1 1 calc R . .
C5F C 0.9166(6) 0.5381(8) 0.8046(5) 0.059(2) Uani 1 1 d . . .
H5F H 0.8850 0.5672 0.8361 0.070 Uiso 1 1 calc R . .
C6F C 0.8966(5) 0.4331(7) 0.7674(4) 0.047(2) Uani 1 1 d . . .
H6F H 0.8522 0.3924 0.7744 0.056 Uiso 1 1 calc R . .
C1S C 0.7500 0.574(2) 0.2500 0.274(10) Uiso 0.50 2 d SPD A -1
H1SA H 0.7763 0.6034 0.3030 0.411 Uiso 0.25 1 calc PR A -1
H1SB H 0.7791 0.6034 0.2134 0.411 Uiso 0.25 1 calc PR A -1
Cl1A Cl 0.7500 0.439(2) 0.2500 0.274(10) Uiso 0.50 2 d SPD A -1
Cl2A Cl 0.6577(4) 0.613(2) 0.2227(19) 0.274(10) Uiso 0.25 1 d PD A -1
C2S C 0.785(4) 0.7717(19) 0.310(3) 0.223(7) Uiso 0.25 1 d PD B -2
H2SA H 0.7468 0.8107 0.3331 0.335 Uiso 0.25 1 calc PR B -2
H2SB H 0.8190 0.8285 0.2939 0.335 Uiso 0.25 1 calc PR B -2
Cl1B Cl 0.739(4) 0.695(2) 0.237(2) 0.223(7) Uiso 0.25 1 d PD B -2
Cl2B Cl 0.8401(16) 0.686(2) 0.3730(14) 0.223(7) Uiso 0.25 1 d PD B -2
O1S O 0.7039(13) 0.6868(16) 0.1891(10) 0.110(4) Uiso 0.50 1 d P C -3
O2S O 0.7316(12) 0.4960(14) 0.2330(11) 0.110(4) Uiso 0.50 1 d P D -3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
_geom_angle_publ_flag
P1 Pt1 P2 99.13(6) . . ?
P1 Pt1 Se1 91.13(5) . . ?
P2 Pt1 Se1 169.60(5) . . ?
P1 Pt1 Se1 174.08(5) . 2_656 ?
P2 Pt1 Se1 86.69(5) . 2_656 ?
Se1 Pt1 Se1 83.08(3) . 2_656 ?
P1 Pt1 Cd1 122.43(5) . . ?
P2 Pt1 Cd1 121.24(5) . . ?
Se1 Pt1 Cd1 52.799(18) . . ?
Se1 Pt1 Cd1 52.669(18) 2_656 . ?
Pt1 Se1 Pt1 86.97(2) . 2_656 ?
Pt1 Se1 Cd1 80.35(2) . . ?
Pt1 Se1 Cd1 79.78(2) 2_656 . ?
Cl1 Cd1 Cl1 113.20(14) . 2_656 ?
Cl1 Cd1 Se1 114.16(7) . 2_656 ?
Cl1 Cd1 Se1 117.51(7) 2_656 2_656 ?
Cl1 Cd1 Se1 117.51(7) . . ?
Cl1 Cd1 Se1 114.16(7) 2_656 . ?
Se1 Cd1 Se1 75.38(4) 2_656 . ?
Cl1 Cd1 Pt1 92.62(7) . . ?
Cl1 Cd1 Pt1 154.11(7) 2_656 . ?
Se1 Cd1 Pt1 47.547(19) 2_656 . ?
Se1 Cd1 Pt1 46.851(19) . . ?
Cl1 Cd1 Pt1 154.11(7) . 2_656 ?
Cl1 Cd1 Pt1 92.61(7) 2_656 2_656 ?
Se1 Cd1 Pt1 46.851(19) 2_656 2_656 ?
Se1 Cd1 Pt1 47.547(19) . 2_656 ?
Pt1 Cd1 Pt1 61.674(18) . 2_656 ?
C1B P1 C1C 100.0(3) . . ?
C1B P1 C1A 110.4(3) . . ?
C1C P1 C1A 103.7(3) . . ?
C1B P1 Pt1 114.8(2) . . ?
C1C P1 Pt1 118.0(2) . . ?
C1A P1 Pt1 109.1(2) . . ?
C1F P2 C1E 105.9(4) . . ?
C1F P2 C1D 103.8(3) . . ?
C1E P2 C1D 100.8(3) . . ?
C1F P2 Pt1 112.3(2) . . ?
C1E P2 Pt1 110.8(3) . . ?
C1D P2 Pt1 121.7(2) . . ?
C2A C1A C6A 119.1(7) . . ?
C2A C1A P1 116.6(6) . . ?
C6A C1A P1 124.2(6) . . ?
C1A C2A C3A 122.3(8) . . ?
C4A C3A C2A 118.3(9) . . ?
C3A C4A C5A 121.4(8) . . ?
C4A C5A C6A 119.7(8) . . ?
C1A C6A C5A 119.1(8) . . ?
C6B C1B C2B 118.9(7) . . ?
C6B C1B P1 118.6(6) . . ?
C2B C1B P1 122.4(6) . . ?
C3B C2B C1B 119.6(8) . . ?
C2B C3B C4B 120.1(9) . . ?
C5B C4B C3B 121.2(9) . . ?
C4B C5B C6B 118.7(9) . . ?
C1B C6B C5B 121.5(8) . . ?
C2C C1C C6C 118.7(7) . . ?
C2C C1C P1 122.7(6) . . ?
C6C C1C P1 118.5(6) . . ?
C1C C2C C3C 119.9(8) . . ?
C4C C3C C2C 121.2(8) . . ?
C3C C4C C5C 119.3(8) . . ?
C6C C5C C4C 119.9(8) . . ?
C5C C6C C1C 120.9(8) . . ?
C6D C1D C2D 119.1(7) . . ?
C6D C1D P2 120.8(6) . . ?
C2D C1D P2 120.1(6) . . ?
C1D C2D C3D 120.2(8) . . ?
C4D C3D C2D 120.5(9) . . ?
C3D C4D C5D 119.7(8) . . ?
C4D C5D C6D 120.4(9) . . ?
C1D C6D C5D 120.0(8) . . ?
C2E C1E C6E 119.4(8) . . ?
C2E C1E P2 117.7(6) . . ?
C6E C1E P2 122.9(7) . . ?
C1E C2E C3E 120.6(8) . . ?
C4E C3E C2E 118.9(10) . . ?
C3E C4E C5E 120.2(9) . . ?
C6E C5E C4E 120.7(10) . . ?
C5E C6E C1E 120.2(10) . . ?
C2F C1F C6F 117.5(7) . . ?
C2F C1F P2 122.6(6) . . ?
C6F C1F P2 119.9(6) . . ?
C1F C2F C3F 121.5(8) . . ?
C4F C3F C2F 119.4(8) . . ?
C5F C4F C3F 119.8(9) . . ?
C4F C5F C6F 121.1(9) . . ?
C1F C6F C5F 120.7(8) . . ?
Cl2A C1S Cl1A 106.6(5) . . ?
Cl1B C2S Cl2B 105.7(5) . . ?
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 P1 2.2727(17) . ?
Pt1 P2 2.2885(18) . ?
Pt1 Se1 2.4595(7) . ?
Pt1 Se1 2.4916(7) 2_656 ?
Pt1 Cd1 3.3235(8) . ?
Se1 Pt1 2.4917(7) 2_656 ?
Se1 Cd1 2.6852(10) . ?
Cd1 Cl1 2.438(2) . ?
Cd1 Cl1 2.438(2) 2_656 ?
Cd1 Se1 2.6852(10) 2_656 ?
Cd1 Pt1 3.3235(8) 2_656 ?
P1 C1B 1.818(8) . ?
P1 C1C 1.828(7) . ?
P1 C1A 1.836(7) . ?
P2 C1F 1.826(8) . ?
P2 C1E 1.826(8) . ?
P2 C1D 1.850(7) . ?
C1A C2A 1.367(10) . ?
C1A C6A 1.389(10) . ?
C2A C3A 1.389(10) . ?
C3A C4A 1.356(12) . ?
C4A C5A 1.384(12) . ?
C5A C6A 1.401(11) . ?
C1B C6B 1.383(10) . ?
C1B C2B 1.406(9) . ?
C2B C3B 1.389(12) . ?
C3B C4B 1.393(13) . ?
C4B C5B 1.366(12) . ?
C5B C6B 1.403(12) . ?
C1C C2C 1.380(10) . ?
C1C C6C 1.393(10) . ?
C2C C3C 1.395(10) . ?
C3C C4C 1.363(12) . ?
C4C C5C 1.392(12) . ?
C5C C6C 1.381(11) . ?
C1D C6D 1.383(10) . ?
C1D C2D 1.388(10) . ?
C2D C3D 1.389(10) . ?
C3D C4D 1.360(13) . ?
C4D C5D 1.382(13) . ?
C5D C6D 1.389(11) . ?
C1E C2E 1.373(11) . ?
C1E C6E 1.380(11) . ?
C2E C3E 1.410(11) . ?
C3E C4E 1.366(14) . ?
C4E C5E 1.382(15) . ?
C5E C6E 1.369(13) . ?
C1F C2F 1.383(10) . ?
C1F C6F 1.389(10) . ?
C2F C3F 1.399(12) . ?
C3F C4F 1.389(13) . ?
C4F C5F 1.341(12) . ?
C5F C6F 1.401(11) . ?
C1S Cl2A 1.594(5) . ?
C1S Cl1A 1.599(5) . ?
C2S Cl1B 1.599(5) . ?
C2S Cl2B 1.602(5) . ?
