#------------------------------------------------------------------------------
#$Date: 2021-09-07 10:14:35 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564564.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_1564564
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         'C24 H40 Co2 O26 Pt2, 2(C2 H4 O2)'
_chemical_formula_sum            'C28 H48 Co2 O30 Pt2'
_chemical_formula_weight         1372.70
_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                113.424(13)
_cell_angle_beta                 102.33(2)
_cell_angle_gamma                91.729(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5910(17)
_cell_length_b                   12.052(2)
_cell_length_c                   12.2200(10)
_cell_measurement_reflns_used    7627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.468
_cell_measurement_theta_min      3.926
_cell_volume                     1124.8(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.916
_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  0.0797
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22220
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.468
_diffrn_reflns_theta_min         3.926
_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0006
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       prism
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4547
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0355
_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)+(0.0379P)²+2.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3838
_reflns_number_total             4547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-11963111.cif
_cod_data_source_block           11
_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_original_cell_volume        1124.8(4)
_cod_database_code               1564564
_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   0.230
_shelx_estimated_absorpt_t_max   0.490
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 0.18197(3) 0.51436(2) 0.55823(2) 0.02566(10) Uani 1 1 d . . . . .
Co1 Co 0.01580(9) 0.22639(6) 0.34730(6) 0.02791(18) Uani 1 1 d . . . . .
O1 O -0.0108(4) 0.3854(3) 0.4751(3) 0.0276(8) Uani 1 1 d . . . . .
O11 O 0.3612(5) 0.4152(3) 0.5846(3) 0.0316(8) Uani 1 1 d . . . . .
C11 C 0.3536(6) 0.2965(5) 0.5300(5) 0.0283(11) Uani 1 1 d . . . . .
O12 O 0.2320(5) 0.2239(3) 0.4619(3) 0.0342(9) Uani 1 1 d . . . . .
C12 C 0.5112(7) 0.2505(5) 0.5600(6) 0.0373(14) Uani 1 1 d . . . . .
H12A H 0.595691 0.293810 0.543770 0.056 Uiso 1 1 calc R U . . .
H12B H 0.501855 0.162901 0.508730 0.056 Uiso 1 1 calc R U . . .
H12C H 0.538510 0.264740 0.646999 0.056 Uiso 1 1 calc R U . . .
O21 O 0.1226(5) 0.5210(3) 0.7140(3) 0.0293(8) Uani 1 1 d . . . . .
C21 C 0.2214(7) 0.5497(5) 0.8181(5) 0.0342(13) Uani 1 1 d . . . . .
O22 O 0.3651(5) 0.5918(4) 0.8437(4) 0.0425(10) Uani 1 1 d . . . . .
C22 C 0.1480(8) 0.5276(6) 0.9114(6) 0.0466(16) Uani 1 1 d . . . . .
H22A H 0.047584 0.472003 0.868708 0.070 Uiso 1 1 calc R U . . .
H22B H 0.125756 0.605296 0.969856 0.070 Uiso 1 1 calc R U . . .
H22C H 0.223258 0.491337 0.955858 0.070 Uiso 1 1 calc R U . . .
O31 O 0.3656(4) 0.6572(3) 0.6423(3) 0.0294(8) Uani 1 1 d . . . . .
C31 C 0.3547(7) 0.7566(5) 0.7307(5) 0.0326(13) Uani 1 1 d . . . . .
O32 O 0.2244(5) 0.7873(3) 0.7623(3) 0.0315(9) Uani 1 1 d . . . . .
C32 C 0.5095(7) 0.8412(5) 0.7994(6) 0.0423(15) Uani 1 1 d . . . . .
H32A H 0.586630 0.821394 0.747846 0.064 Uiso 1 1 calc R U . . .
H32B H 0.554043 0.831630 0.875460 0.064 Uiso 1 1 calc R U . . .
H32C H 0.488537 0.925710 0.819477 0.064 Uiso 1 1 calc R U . . .
O41 O 0.2363(4) 0.5086(3) 0.4038(3) 0.0288(8) Uani 1 1 d . . . . .
C41 C 0.2119(6) 0.4153(5) 0.2971(4) 0.0276(11) Uani 1 1 d . . . . .
O42 O 0.1426(5) 0.3114(3) 0.2684(3) 0.0311(8) Uani 1 1 d . . . . .
C42 C 0.2776(7) 0.4454(5) 0.2058(5) 0.0340(13) Uani 1 1 d . . . . .
H42A H 0.240419 0.520967 0.204215 0.051 Uiso 1 1 calc R U . . .
H42B H 0.239688 0.378762 0.123747 0.051 Uiso 1 1 calc R U . . .
H42C H 0.395240 0.456014 0.230000 0.051 Uiso 1 1 calc R U . . .
O51 O 0.0420(5) 0.0564(3) 0.2165(3) 0.0336(9) Uani 1 1 d . . . . .
C51 C -0.0505(7) -0.0213(5) 0.1228(5) 0.0355(13) Uani 1 1 d . . . . .
O52 O -0.1962(6) -0.0034(4) 0.0751(4) 0.0449(11) Uani 1 1 d D . . . .
C52 C -0.0054(8) -0.1460(5) 0.0547(5) 0.0427(15) Uani 1 1 d . . . . .
H52A H -0.047887 -0.172134 -0.033999 0.064 Uiso 1 1 calc R U . . .
H52B H -0.050908 -0.204354 0.080631 0.064 Uiso 1 1 calc R U . . .
H52C H 0.111877 -0.142591 0.073332 0.064 Uiso 1 1 calc R U . . .
O61 O -0.1062(5) 0.1321(3) 0.4311(3) 0.0338(9) Uani 1 1 d . . . . .
C61 C -0.1085(7) 0.1668(5) 0.5410(5) 0.0324(12) Uani 1 1 d . . . . .
O62 O -0.0648(5) 0.2797(3) 0.6234(3) 0.0342(9) Uani 1 1 d D . . . .
C62 C -0.1588(8) 0.0812(5) 0.5927(5) 0.0391(14) Uani 1 1 d . . . . .
H62A H -0.219566 0.122506 0.653544 0.059 Uiso 1 1 calc R U . . .
H62B H -0.063185 0.056158 0.632190 0.059 Uiso 1 1 calc R U . . .
H62C H -0.226433 0.009145 0.526042 0.059 Uiso 1 1 calc R U . . .
O71 O 0.5852(6) 0.7004(5) 1.0525(5) 0.0613(14) Uani 1 1 d D . . . .
C71 C 0.5390(10) 0.7781(7) 1.1466(6) 0.0576(19) Uani 1 1 d . . . . .
O72 O 0.3979(9) 0.7895(6) 1.1459(6) 0.096(2) Uani 1 1 d . . . . .
C72 C 0.6723(12) 0.8495(9) 1.2561(7) 0.089(3) Uani 1 1 d . . . . .
H72A H 0.742774 0.793955 1.275481 0.133 Uiso 1 1 calc R U . . .
H72B H 0.627765 0.894230 1.326441 0.133 Uiso 1 1 calc R U . . .
H72C H 0.734129 0.907370 1.238497 0.133 Uiso 1 1 calc R U . . .
H62 H -0.051(6) 0.320(4) 0.589(4) 0.008(12) Uiso 1 1 d D . . . .
H71 H 0.505(8) 0.664(8) 1.003(7) 0.09(3) Uiso 1 1 d D . . . .
H52 H -0.212(9) 0.061(5) 0.119(6) 0.05(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0076 0.0033 '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'
Co Co 0.2415 1.6882 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0212 0.0123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -7.5263 8.5951 '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
O1 Pt1 O41 85.45(15) 2_566 .
O1 Pt1 O1 79.54(16) 2_566 .
O41 Pt1 O1 96.94(14) . .
O1 Pt1 O11 176.49(13) 2_566 .
O41 Pt1 O11 91.19(15) . .
O1 Pt1 O11 101.89(15) . .
O1 Pt1 O21 93.56(15) 2_566 .
O41 Pt1 O21 178.93(14) . .
O1 Pt1 O21 82.48(14) . .
O11 Pt1 O21 89.81(15) . .
O1 Pt1 O31 95.46(14) 2_566 .
O41 Pt1 O31 82.92(14) . .
O1 Pt1 O31 174.99(14) . .
O11 Pt1 O31 83.13(15) . .
O21 Pt1 O31 97.57(14) . .
O1 Pt1 Pt1 39.86(9) 2_566 2_566
O41 Pt1 Pt1 91.56(11) . 2_566
O1 Pt1 Pt1 39.68(11) . 2_566
O11 Pt1 Pt1 141.47(10) . 2_566
O21 Pt1 Pt1 87.42(11) . 2_566
O31 Pt1 Pt1 135.32(11) . 2_566
O1 Co1 O42 92.20(14) . .
O1 Co1 O12 90.02(15) . .
O42 Co1 O12 89.19(15) . .
O1 Co1 O51 178.11(15) . .
O42 Co1 O51 89.60(14) . .
O12 Co1 O51 89.42(15) . .
O1 Co1 O32 90.98(15) . 2_566
O42 Co1 O32 98.77(15) . 2_566
O12 Co1 O32 171.94(15) . 2_566
O51 Co1 O32 89.33(15) . 2_566
O1 Co1 O61 89.47(14) . .
O42 Co1 O61 176.97(16) . .
O12 Co1 O61 88.29(15) . .
O51 Co1 O61 88.70(14) . .
O32 Co1 O61 83.72(15) 2_566 .
Co1 O1 Pt1 122.35(17) . 2_566
Co1 O1 Pt1 117.62(19) . .
Pt1 O1 Pt1 100.46(16) 2_566 .
C11 O11 Pt1 125.7(3) . .
O12 C11 O11 126.3(5) . .
O12 C11 C12 120.5(5) . .
O11 C11 C12 113.2(5) . .
C11 O12 Co1 137.6(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 Pt1 125.3(4) . .
O22 C21 O21 124.6(5) . .
O22 C21 C22 121.7(5) . .
O21 C21 C22 113.7(5) . .
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 Pt1 122.1(4) . .
O31 C31 O32 124.7(5) . .
O31 C31 C32 115.6(5) . .
O32 C31 C32 119.7(5) . .
C31 O32 Co1 131.0(3) . 2_566
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 Pt1 128.0(3) . .
O42 C41 O41 126.6(5) . .
O42 C41 C42 121.2(4) . .
O41 C41 C42 112.3(4) . .
C41 O42 Co1 137.3(3) . .
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 Co1 133.5(4) . .
O51 C51 O52 123.5(5) . .
O51 C51 C52 121.9(6) . .
O52 C51 C52 114.6(5) . .
C51 O52 H52 108(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 . .
C61 O61 Co1 128.2(3) . .
O61 C61 O62 124.0(5) . .
O61 C61 C62 122.4(5) . .
O62 C61 C62 113.5(5) . .
C61 O62 H62 107(3) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C71 O71 H71 105(8) . .
O72 C71 O71 123.0(7) . .
O72 C71 C72 122.4(8) . .
O71 C71 C72 114.5(8) . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1 2.008(4) 2_566
Pt1 O41 2.014(3) .
Pt1 O1 2.015(3) .
Pt1 O11 2.027(4) .
Pt1 O21 2.046(3) .
Pt1 O31 2.061(3) .
Pt1 Pt1 3.0924(9) 2_566
Co1 O1 1.991(4) .
Co1 O42 2.082(4) .
Co1 O12 2.083(4) .
Co1 O51 2.093(4) .
Co1 O32 2.169(4) 2_566
Co1 O61 2.180(4) .
O11 C11 1.308(6) .
C11 O12 1.242(6) .
C11 C12 1.506(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O21 C21 1.277(7) .
C21 O22 1.245(7) .
C21 C22 1.519(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O31 C31 1.278(7) .
C31 O32 1.279(7) .
C31 C32 1.508(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O41 C41 1.308(6) .
C41 O42 1.249(6) .
C41 C42 1.508(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O51 C51 1.238(6) .
C51 O52 1.326(8) .
C51 C52 1.510(8) .
O52 H52 0.79(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O61 C61 1.243(7) .
C61 O62 1.313(6) .
C61 C62 1.503(7) .
O62 H62 0.78(4) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O71 C71 1.311(9) .
O71 H71 0.79(4) .
C71 O72 1.223(10) .
C71 C72 1.487(11) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 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 O32 0.79(4) 1.85(4) 2.630(6) 172(8) 2_566 yes
O62 H62 O1 0.78(4) 1.93(4) 2.698(5) 168(5) . yes
O71 H71 O22 0.79(4) 1.89(6) 2.633(6) 155(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
Pt1 O11 C11 O12 -7.0(8) . . . .
Pt1 O11 C11 C12 174.7(3) . . . .
O11 C11 O12 Co1 25.9(9) . . . .
C12 C11 O12 Co1 -155.9(4) . . . .
Pt1 O21 C21 O22 9.0(8) . . . .
Pt1 O21 C21 C22 -170.9(4) . . . .
Pt1 O31 C31 O32 -12.7(7) . . . .
Pt1 O31 C31 C32 167.8(4) . . . .
O31 C31 O32 Co1 -43.0(8) . . . 2_566
C32 C31 O32 Co1 136.5(4) . . . 2_566
Pt1 O41 C41 O42 3.4(8) . . . .
Pt1 O41 C41 C42 -176.9(3) . . . .
O41 C41 O42 Co1 6.6(9) . . . .
C42 C41 O42 Co1 -173.2(4) . . . .
Co1 O51 C51 O52 8.3(8) . . . .
Co1 O51 C51 C52 -170.7(4) . . . .
Co1 O61 C61 O62 15.3(8) . . . .
Co1 O61 C61 C62 -163.2(4) . . . .
