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#$Date: 2016-03-25 14:10:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179883 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/79/7017947.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_7017947
loop_
_publ_author_name
'Dell'Amico, Daniela Belli'
'Labella, Luca'
'Marchetti, Fabio'
'Samaritani, Simona'
_publ_section_title
;
 A convenient route to dinuclear chloro-bridged platinum(II) derivatives
 via nitrile complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1389
_journal_page_last               1396
_journal_paper_doi               10.1039/c1dt11709b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H28 Cl2 O6 P2 Pt2'
_chemical_formula_sum            'C36 H28 Cl2 O6 P2 Pt2'
_chemical_formula_weight         1079.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                96.040(10)
_cell_angle_beta                 106.000(10)
_cell_angle_gamma                105.800(10)
_cell_formula_units_Z            1
_cell_length_a                   8.910(2)
_cell_length_b                   9.6990(10)
_cell_length_c                   10.987(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.49
_cell_measurement_theta_min      4.46
_cell_volume                     861.4(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4244
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0.0(3)
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.406
_exptl_absorpt_correction_T_max  0.5312
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3131
_reflns_number_total             3527
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt11709b.txt
_cod_data_source_block           ptclort
_cod_database_code               7017947
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 0.30693(4) 0.47820(3) 0.37845(2) 0.03371(10) Uani 1 1 d . . .
Cl1 Cl 0.6006(2) 0.5850(2) 0.41404(18) 0.0476(4) Uani 1 1 d . . .
P1 P 0.2194(2) 0.52427(19) 0.18972(17) 0.0365(4) Uani 1 1 d . A .
O1 O 0.0257(7) 0.4533(6) 0.1374(5) 0.0466(12) Uani 1 1 d . . .
O2 O 0.2817(7) 0.4717(6) 0.0776(5) 0.0447(12) Uani 1 1 d . . .
O3 O 0.2587(7) 0.6886(5) 0.1696(5) 0.0433(12) Uani 1 1 d . . .
C1P C -0.0440(10) 0.3933(8) 0.2299(7) 0.0399(15) Uani 1 1 d . . .
C2P C 0.0635(10) 0.3886(7) 0.3466(7) 0.0370(14) Uani 1 1 d . . .
C3P C -0.0086(12) 0.3270(9) 0.4336(8) 0.0489(18) Uani 1 1 d . . .
H3P H 0.0573 0.3223 0.5140 0.059 Uiso 1 1 calc R . .
C4P C -0.1803(12) 0.2718(10) 0.4005(9) 0.053(2) Uani 1 1 d . . .
H4P H -0.2264 0.2321 0.4603 0.064 Uiso 1 1 calc R . .
C5P C -0.2817(11) 0.2749(9) 0.2825(9) 0.053(2) Uani 1 1 d . . .
H5P H -0.3952 0.2360 0.2619 0.063 Uiso 1 1 calc R . .
C6P C -0.2131(10) 0.3367(9) 0.1936(8) 0.0461(17) Uani 1 1 d . . .
H6P H -0.2791 0.3398 0.1126 0.055 Uiso 1 1 calc R . .
C7P C 0.2774(10) 0.3222(8) 0.0443(7) 0.033(4) Uiso 0.52(3) 1 d PG A 1
C8P C 0.1925(17) 0.2042(9) 0.0842(7) 0.043(4) Uiso 0.52(3) 1 d PG A 1
H8P H 0.1308 0.2175 0.1377 0.051 Uiso 0.52(3) 1 calc PR A 1
C9P C 0.1981(18) 0.0668(8) 0.0456(8) 0.052(4) Uiso 0.52(3) 1 d PG A 1
H9P H 0.1396 -0.0132 0.0717 0.062 Uiso 0.52(3) 1 calc PR A 1
C10P C 0.2906(13) 0.0497(10) -0.0312(13) 0.065(6) Uiso 0.52(3) 1 d PG A 1
H10P H 0.2968 -0.0426 -0.0566 0.078 Uiso 0.52(3) 1 calc PR A 1
C11P C 0.3726(10) 0.1639(12) -0.0707(16) 0.067(6) Uiso 0.52(3) 1 d PG A 1
H11P H 0.4357 0.1503 -0.1230 0.081 Uiso 0.52(3) 1 calc PR A 1
C12P C 0.3651(9) 0.3003(10) -0.0354(13) 0.055(5) Uiso 0.52(3) 1 d PG A 1
H12P H 0.4199 0.3784 -0.0658 0.066 Uiso 0.52(3) 1 calc PR A 1
C7Q C 0.2912(9) 0.3408(7) 0.0319(8) 0.048(5) Uiso 0.48(3) 1 d PG A 2
C8Q C 0.2416(15) 0.2186(8) 0.0821(6) 0.061(5) Uiso 0.48(3) 1 d PG A 2
H8Q H 0.2035 0.2256 0.1526 0.073 Uiso 0.48(3) 1 calc PR A 2
C9Q C 0.2478(15) 0.0864(8) 0.0290(9) 0.062(5) Uiso 0.48(3) 1 d PG A 2
H9Q H 0.2129 0.0035 0.0623 0.075 Uiso 0.48(3) 1 calc PR A 2
C10Q C 0.3056(11) 0.0786(10) -0.0729(14) 0.063(6) Uiso 0.48(3) 1 d PG A 2
H10Q H 0.3122 -0.0100 -0.1086 0.076 Uiso 0.48(3) 1 calc PR A 2
C11Q C 0.3532(14) 0.1969(12) -0.1224(15) 0.063(6) Uiso 0.48(3) 1 d PG A 2
H11Q H 0.3929 0.1897 -0.1920 0.076 Uiso 0.48(3) 1 calc PR A 2
C12Q C 0.3442(13) 0.3281(10) -0.0723(12) 0.043(4) Uiso 0.48(3) 1 d PG A 2
H12Q H 0.3743 0.4089 -0.1094 0.052 Uiso 0.48(3) 1 calc PR A 2
C13P C 0.2306(11) 0.7977(8) 0.2483(7) 0.0430(16) Uani 1 1 d . A .
C14P C 0.3631(13) 0.9180(10) 0.3133(10) 0.060(2) Uani 1 1 d . . .
H14P H 0.4677 0.9214 0.3113 0.072 Uiso 1 1 calc R A .
C15P C 0.3407(16) 1.0356(11) 0.3826(11) 0.070(3) Uani 1 1 d . A .
H15P H 0.4296 1.1178 0.4276 0.084 Uiso 1 1 calc R . .
C16P C 0.1815(17) 1.0275(12) 0.3830(11) 0.074(3) Uani 1 1 d . . .
H16P H 0.1636 1.1054 0.4274 0.088 Uiso 1 1 calc R A .
C17P C 0.0539(16) 0.9062(13) 0.3188(12) 0.075(3) Uani 1 1 d . A .
H17P H -0.0511 0.9008 0.3212 0.090 Uiso 1 1 calc R . .
C18P C 0.0767(13) 0.7892(11) 0.2490(10) 0.059(2) Uani 1 1 d . . .
H18P H -0.0121 0.7070 0.2039 0.071 Uiso 1 1 calc R A .
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'
O O 0.0106 0.0060 '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'
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
C2P Pt1 P1 81.8(2) . .
C2P Pt1 Cl1 97.0(2) . 2_666
P1 Pt1 Cl1 177.42(7) . 2_666
C2P Pt1 Cl1 179.2(2) . .
P1 Pt1 Cl1 97.69(7) . .
Cl1 Pt1 Cl1 83.53(6) 2_666 .
Pt1 Cl1 Pt1 96.47(6) 2_666 .
O2 P1 O1 105.2(3) . .
O2 P1 O3 94.4(3) . .
O1 P1 O3 106.9(3) . .
O2 P1 Pt1 120.5(2) . .
O1 P1 Pt1 108.2(2) . .
O3 P1 Pt1 120.0(2) . .
C1P O1 P1 114.1(5) . .
C7Q O2 C7P 9.99(7) . .
C7Q O2 P1 132.3(6) . .
C7P O2 P1 122.3(5) . .
C13P O3 P1 122.2(5) . .
C6P C1P C2P 124.9(7) . .
C6P C1P O1 117.5(7) . .
C2P C1P O1 117.5(7) . .
C1P C2P C3P 116.0(8) . .
C1P C2P Pt1 118.0(5) . .
C3P C2P Pt1 126.0(6) . .
C2P C3P C4P 120.3(8) . .
C2P C3P H3P 119.9 . .
C4P C3P H3P 119.9 . .
C5P C4P C3P 121.7(8) . .
C5P C4P H4P 119.2 . .
C3P C4P H4P 119.2 . .
C4P C5P C6P 119.3(8) . .
C4P C5P H5P 120.3 . .
C6P C5P H5P 120.3 . .
C1P C6P C5P 117.7(8) . .
C1P C6P H6P 121.2 . .
C5P C6P H6P 121.2 . .
C12P C7P C8P 118.9 . .
C12P C7P O2 115.1(5) . .
C8P C7P O2 126.0(5) . .
C9P C8P C7P 120.5 . .
C9P C8P H8P 119.7 . .
C7P C8P H8P 119.7 . .
C10P C9P C8P 118.9 . .
C10P C9P H9P 120.5 . .
C8P C9P H9P 120.5 . .
C11P C10P C9P 120.7 . .
C11P C10P H10P 119.6 . .
C9P C10P H10P 119.6 . .
C10P C11P C12P 120.8 . .
C10P C11P H11P 119.6 . .
C12P C11P H11P 119.6 . .
C7P C12P C11P 120.0 . .
C7P C12P H12P 120.0 . .
C11P C12P H12P 120.0 . .
O2 C7Q C12Q 118.3(6) . .
O2 C7Q C8Q 122.7(6) . .
C12Q C7Q C8Q 118.9 . .
C9Q C8Q C7Q 120.5 . .
C9Q C8Q H8Q 119.7 . .
C7Q C8Q H8Q 119.7 . .
C10Q C9Q C8Q 119.0 . .
C10Q C9Q H9Q 120.5 . .
C8Q C9Q H9Q 120.5 . .
C11Q C10Q C9Q 120.7 . .
C11Q C10Q H10Q 119.6 . .
C9Q C10Q H10Q 119.6 . .
C10Q C11Q C12Q 120.8 . .
C10Q C11Q H11Q 119.6 . .
C12Q C11Q H11Q 119.6 . .
C7Q C12Q C11Q 120.0 . .
C7Q C12Q H12Q 120.0 . .
C11Q C12Q H12Q 120.0 . .
C18P C13P C14P 121.7(9) . .
C18P C13P O3 121.0(8) . .
C14P C13P O3 117.0(8) . .
C13P C14P C15P 119.8(10) . .
C13P C14P H14P 120.1 . .
C15P C14P H14P 120.1 . .
C14P C15P C16P 118.7(10) . .
C14P C15P H15P 120.7 . .
C16P C15P H15P 120.7 . .
C17P C16P C15P 119.9(10) . .
C17P C16P H16P 120.0 . .
C15P C16P H16P 120.0 . .
C16P C17P C18P 121.2(11) . .
C16P C17P H17P 119.4 . .
C18P C17P H17P 119.4 . .
C13P C18P C17P 118.7(10) . .
C13P C18P H18P 120.6 . .
C17P C18P H18P 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2P 2.018(8) .
Pt1 P1 2.1449(18) .
Pt1 Cl1 2.4054(18) 2_666
Pt1 Cl1 2.439(2) .
Cl1 Pt1 2.4053(18) 2_666
P1 O2 1.576(5) .
P1 O1 1.583(6) .
P1 O3 1.589(5) .
O1 C1P 1.426(9) .
O2 C7Q 1.349(7) .
O2 C7P 1.445(7) .
O3 C13P 1.414(9) .
C1P C6P 1.380(11) .
C1P C2P 1.386(11) .
C2P C3P 1.390(10) .
C3P C4P 1.402(13) .
C3P H3P 0.9300 .
C4P C5P 1.370(13) .
C4P H4P 0.9300 .
C5P C6P 1.393(12) .
C5P H5P 0.9300 .
C6P H6P 0.9300 .
C7P C12P 1.3599 .
C7P C8P 1.3751 .
C8P C9P 1.3738 .
C8P H8P 0.9300 .
C9P C10P 1.3590 .
C9P H9P 0.9300 .
C10P C11P 1.3368 .
C10P H10P 0.9300 .
C11P C12P 1.3641 .
C11P H11P 0.9300 .
C12P H12P 0.9300 .
C7Q C12Q 1.3600 .
C7Q C8Q 1.3751 .
C8Q C9Q 1.3738 .
C8Q H8Q 0.9300 .
C9Q C10Q 1.3590 .
C9Q H9Q 0.9300 .
C10Q C11Q 1.3367 .
C10Q H10Q 0.9300 .
C11Q C12Q 1.3640 .
C11Q H11Q 0.9300 .
C12Q H12Q 0.9300 .
C13P C18P 1.354(13) .
C13P C14P 1.370(12) .
C14P C15P 1.394(14) .
C14P H14P 0.9300 .
C15P C16P 1.400(18) .
C15P H15P 0.9300 .
C16P C17P 1.352(17) .
C16P H16P 0.9300 .
C17P C18P 1.395(15) .
C17P H17P 0.9300 .
C18P H18P 0.9300 .
