#------------------------------------------------------------------------------
#$Date: 2021-09-07 10:17:29 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564566.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_1564566
loop_
_publ_author_name
'Yakushev, Ilya A.'
'Stolarov, Igor P.'
'Cherkashina, Natalia V.'
'Churakov, Andrei V.'
'Zubavichus, Yan V.'
'Markov, Alexander A.'
'Gekhman, Alexander E.'
'Vargaftik, Michael N.'
_publ_section_title
;
 Two routes to platinum-based carboxylate-bridged heterometallics
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119631
_journal_paper_doi               10.1016/j.ica.2020.119631
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C20 H32 Cd2 O20 Pt2'
_chemical_formula_sum            'C20 H32 Cd2 O20 Pt2'
_chemical_formula_weight         1207.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_cell_angle_alpha                82.543(16)
_cell_angle_beta                 74.424(5)
_cell_angle_gamma                76.9440(11)
_cell_formula_units_Z            1
_cell_length_a                   8.6631(17)
_cell_length_b                   9.0829(18)
_cell_length_c                   10.801(2)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.321
_cell_measurement_theta_min      3.773
_cell_volume                     795.3(3)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.9699
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12940
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.321
_diffrn_reflns_theta_min         3.773
_exptl_absorpt_coefficient_mu    15.397
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.765
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0140P)²+3.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3227
_reflns_number_total             3309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-11963113.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1564566
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.222
_shelx_estimated_absorpt_t_max   0.372
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.30606(3) 0.84011(3) 0.31401(2) 0.01733(14) Uani 1 1 d . . . . .
Cd1 Cd 0.40400(5) 0.52632(5) 0.35977(4) 0.01709(15) Uani 1 1 d . . . . .
O11 O 0.5913(6) 0.6130(5) 0.1652(4) 0.0219(10) Uani 1 1 d . . . . .
C11 C 0.5609(8) 0.7348(8) 0.0954(6) 0.0174(13) Uani 1 1 d . . . . .
O12 O 0.4467(6) 0.8469(6) 0.1298(4) 0.0213(10) Uani 1 1 d . . . . .
C12 C 0.6731(9) 0.7519(8) -0.0406(7) 0.0242(15) Uani 1 1 d . . . . .
H12A H 0.785208 0.745603 -0.034236 0.036 Uiso 1 1 calc R U . . .
H12B H 0.634598 0.850391 -0.082849 0.036 Uiso 1 1 calc R U . . .
H12C H 0.670971 0.670735 -0.091250 0.036 Uiso 1 1 calc R U . . .
O21 O 0.5397(6) 0.6438(5) 0.4711(4) 0.0190(10) Uani 1 1 d . . . . .
C21 C 0.5734(8) 0.7748(8) 0.4410(6) 0.0173(13) Uani 1 1 d . . . . .
O22 O 0.4968(6) 0.8784(5) 0.3740(4) 0.0205(10) Uani 1 1 d . . . . .
C22 C 0.7098(8) 0.8137(8) 0.4841(7) 0.0228(14) Uani 1 1 d . . . . .
H22A H 0.751384 0.896131 0.426242 0.034 Uiso 1 1 calc R U . . .
H22B H 0.798263 0.724428 0.481984 0.034 Uiso 1 1 calc R U . . .
H22C H 0.668485 0.845940 0.572158 0.034 Uiso 1 1 calc R U . . .
O31 O 0.1719(6) 0.5993(6) 0.5277(5) 0.0253(11) Uani 1 1 d . . . . .
C31 C 0.1178(8) 0.7319(8) 0.5596(6) 0.0205(14) Uani 1 1 d . . . . .
O32 O 0.1612(6) 0.8534(5) 0.4947(4) 0.0205(10) Uani 1 1 d . . . . .
C32 C -0.0070(9) 0.7620(9) 0.6879(7) 0.0253(15) Uani 1 1 d . . . . .
H32A H -0.092965 0.704198 0.698171 0.038 Uiso 1 1 calc R U . . .
H32B H -0.055589 0.870438 0.689408 0.038 Uiso 1 1 calc R U . . .
H32C H 0.047410 0.730849 0.758477 0.038 Uiso 1 1 calc R U . . .
O41 O 0.2197(6) 0.5499(6) 0.2393(5) 0.0233(10) Uani 1 1 d . . . . .
C41 C 0.1135(9) 0.6673(8) 0.2273(6) 0.0233(15) Uani 1 1 d . . . . .
O42 O 0.1186(6) 0.8043(6) 0.2510(5) 0.0241(11) Uani 1 1 d . . . . .
C42 C -0.0374(9) 0.6555(9) 0.1874(8) 0.0279(16) Uani 1 1 d . . . . .
H42A H -0.109800 0.755409 0.187138 0.042 Uiso 1 1 calc R U . . .
H42B H -0.094916 0.584190 0.248396 0.042 Uiso 1 1 calc R U . . .
H42C H -0.005311 0.619162 0.100773 0.042 Uiso 1 1 calc R U . . .
O51 O 0.5459(6) 0.2989(6) 0.2589(5) 0.0251(11) Uani 1 1 d . . . . .
C51 C 0.6627(8) 0.2545(8) 0.1679(7) 0.0229(15) Uani 1 1 d . . . . .
O52 O 0.7438(7) 0.3497(6) 0.0857(5) 0.0337(13) Uani 1 1 d . . . . .
H52 H 0.704(13) 0.456(13) 0.129(10) 0.06(3) Uiso 1 1 d . . . . .
C52 C 0.7280(9) 0.0928(8) 0.1418(7) 0.0262(16) Uani 1 1 d . . . . .
H52A H 0.662840 0.029219 0.205430 0.039 Uiso 1 1 calc R U . . .
H52B H 0.842102 0.064889 0.147493 0.039 Uiso 1 1 calc R U . . .
H52C H 0.722222 0.077391 0.055106 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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'
Cd Cd -0.2580 2.0980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -7.5260 8.5950 '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
O32 Pt1 O42 89.9(2) . .
O32 Pt1 O12 174.97(17) . .
O42 Pt1 O12 90.5(2) . .
O32 Pt1 O22 91.07(19) . .
O42 Pt1 O22 178.83(17) . .
O12 Pt1 O22 88.49(19) . .
O32 Pt1 Cd1 90.49(14) . .
O42 Pt1 Cd1 89.43(14) . .
O12 Pt1 Cd1 94.53(14) . .
O22 Pt1 Cd1 91.18(13) . .
O41 Cd1 O21 132.29(17) . 2_666
O41 Cd1 O31 84.43(18) . .
O21 Cd1 O31 78.02(17) 2_666 .
O41 Cd1 O21 148.75(17) . .
O21 Cd1 O21 73.37(18) 2_666 .
O31 Cd1 O21 84.92(17) . .
O41 Cd1 O51 88.19(17) . .
O21 Cd1 O51 76.02(17) 2_666 .
O31 Cd1 O51 136.85(17) . .
O21 Cd1 O51 119.00(17) . .
O41 Cd1 O11 87.43(17) . .
O21 Cd1 O11 129.63(16) 2_666 .
O31 Cd1 O11 145.49(17) . .
O21 Cd1 O11 84.92(16) . .
O51 Cd1 O11 76.08(17) . .
O41 Cd1 Pt1 75.90(13) . .
O21 Cd1 Pt1 137.88(12) 2_666 .
O31 Cd1 Pt1 74.52(12) . .
O21 Cd1 Pt1 72.95(11) . .
O51 Cd1 Pt1 143.79(12) . .
O11 Cd1 Pt1 70.98(11) . .
C11 O11 Cd1 125.9(4) . .
O12 C11 O11 125.2(6) . .
O12 C11 C12 116.2(6) . .
O11 C11 C12 118.6(6) . .
C11 O12 Pt1 118.4(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C21 O21 Cd1 128.0(4) . 2_666
C21 O21 Cd1 125.3(4) . .
Cd1 O21 Cd1 106.63(18) 2_666 .
O21 C21 O22 123.3(6) . .
O21 C21 C22 119.7(6) . .
O22 C21 C22 117.0(6) . .
C21 O22 Pt1 120.5(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C31 O31 Cd1 124.2(4) . .
O31 C31 O32 126.2(6) . .
O31 C31 C32 119.8(6) . .
O32 C31 C32 113.9(6) . .
C31 O32 Pt1 119.9(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C41 O41 Cd1 124.7(4) . .
O41 C41 O42 125.2(7) . .
O41 C41 C42 119.8(6) . .
O42 C41 C42 114.9(6) . .
C41 O42 Pt1 120.5(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C51 O51 Cd1 140.0(5) . .
O51 C51 O52 122.2(7) . .
O51 C51 C52 124.0(7) . .
O52 C51 C52 113.7(6) . .
C51 O52 H52 105(6) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O32 2.019(4) .
Pt1 O42 2.024(5) .
Pt1 O12 2.036(5) .
Pt1 O22 2.041(5) .
Pt1 Cd1 2.8025(7) .
Cd1 O41 2.275(5) .
Cd1 O21 2.317(4) 2_666
Cd1 O31 2.350(5) .
Cd1 O21 2.372(5) .
Cd1 O51 2.384(5) .
Cd1 O11 2.447(5) .
O11 C11 1.273(8) .
C11 O12 1.265(8) .
C11 C12 1.539(9) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O21 C21 1.269(8) .
C21 O22 1.285(8) .
C21 C22 1.505(9) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O31 C31 1.247(9) .
C31 O32 1.302(8) .
C31 C32 1.524(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O41 C41 1.259(9) .
C41 O42 1.315(9) .
C41 C42 1.512(10) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O51 C51 1.240(8) .
C51 O52 1.330(9) .
C51 C52 1.485(10) .
O52 H52 1.07(11) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O52 H52 O11 1.07(11) 1.57(11) 2.588(7) 157(10) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cd1 O11 C11 O12 17.5(10) . . . .
Cd1 O11 C11 C12 -164.4(4) . . . .
O11 C11 O12 Pt1 3.6(9) . . . .
C12 C11 O12 Pt1 -174.6(4) . . . .
Cd1 O21 C21 O22 -157.6(5) 2_666 . . .
Cd1 O21 C21 O22 22.5(8) . . . .
Cd1 O21 C21 C22 22.7(8) 2_666 . . .
Cd1 O21 C21 C22 -157.1(4) . . . .
O21 C21 O22 Pt1 1.8(8) . . . .
C22 C21 O22 Pt1 -178.5(4) . . . .
Cd1 O31 C31 O32 12.1(10) . . . .
Cd1 O31 C31 C32 -165.6(5) . . . .
O31 C31 O32 Pt1 8.9(9) . . . .
C32 C31 O32 Pt1 -173.3(4) . . . .
Cd1 O41 C41 O42 19.6(9) . . . .
Cd1 O41 C41 C42 -158.0(5) . . . .
O41 C41 O42 Pt1 -0.7(9) . . . .
C42 C41 O42 Pt1 177.0(5) . . . .
Cd1 O51 C51 O52 -5.1(11) . . . .
Cd1 O51 C51 C52 173.3(5) . . . .
