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#$Date: 2021-09-07 10:18:58 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269010 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564567.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_1564567
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         'C8 H14 Cu O9 Pt, 2(C2 H4 O2)'
_chemical_formula_sum            'C12 H22 Cu O13 Pt'
_chemical_formula_weight         632.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.6818(10)
_cell_angle_beta                 101.1070(10)
_cell_angle_gamma                103.7537(11)
_cell_formula_units_Z            2
_cell_length_a                   8.3916(7)
_cell_length_b                   10.7689(8)
_cell_length_c                   11.3032(9)
_cell_measurement_reflns_used    7786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.643
_cell_measurement_theta_min      2.535
_cell_volume                     967.07(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10806
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_exptl_absorpt_coefficient_mu    8.387
_exptl_absorpt_correction_T_max  0.4876
_exptl_absorpt_correction_T_min  0.1573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0170P)²+0.6049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                4878
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-508-11963114.cif
_cod_data_source_block           14
_cod_database_code               1564567
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 0.569869(11) 0.426450(8) 0.107160(8) 0.01456(3) Uani 1 1 d . . .
Cu1 Cu 0.64903(4) 0.28414(3) 0.25622(3) 0.01484(6) Uani 1 1 d . . .
O1 O 0.6996(3) 0.1632(2) 0.3722(2) 0.0229(4) Uani 1 1 d . . .
H5 H 0.779(5) 0.152(3) 0.375(3) 0.031(11) Uiso 1 1 d . . .
H6 H 0.680(4) 0.179(3) 0.429(3) 0.025(10) Uiso 1 1 d . . .
O11 O 0.3937(2) 0.27486(18) 0.01225(17) 0.0211(4) Uani 1 1 d . . .
O12 O 0.4840(2) 0.14628(17) 0.14448(17) 0.0198(4) Uani 1 1 d . . .
C11 C 0.3897(3) 0.1654(2) 0.0511(2) 0.0185(5) Uani 1 1 d . . .
C12 C 0.2621(4) 0.0527(3) -0.0244(3) 0.0276(6) Uani 1 1 d . . .
H12A H 0.1967 0.0029 0.0277 0.041 Uiso 1 1 calc R . .
H12B H 0.3194 -0.0021 -0.0637 0.041 Uiso 1 1 calc R . .
H12C H 0.1868 0.0834 -0.0864 0.041 Uiso 1 1 calc R . .
O21 O 0.3998(2) 0.46779(18) 0.19479(17) 0.0200(4) Uani 1 1 d . . .
O22 O 0.4483(2) 0.34374(18) 0.34209(17) 0.0216(4) Uani 1 1 d . . .
C21 C 0.3729(3) 0.4192(2) 0.2921(2) 0.0177(5) Uani 1 1 d . . .
C22 C 0.2391(4) 0.4601(3) 0.3448(3) 0.0254(6) Uani 1 1 d . . .
H22A H 0.2870 0.5007 0.4283 0.038 Uiso 1 1 calc R . .
H22B H 0.1469 0.3845 0.3446 0.038 Uiso 1 1 calc R . .
H22C H 0.1963 0.5217 0.2958 0.038 Uiso 1 1 calc R . .
O31 O 0.7494(2) 0.57180(17) 0.20892(17) 0.0201(4) Uani 1 1 d . . .
O32 O 0.8079(2) 0.43893(17) 0.34751(16) 0.0195(4) Uani 1 1 d . . .
C31 C 0.8293(3) 0.5475(2) 0.3097(2) 0.0171(5) Uani 1 1 d . . .
C32 C 0.9591(3) 0.6593(3) 0.3849(2) 0.0225(5) Uani 1 1 d . . .
H32A H 1.0234 0.6287 0.4537 0.034 Uiso 1 1 calc R . .
H32B H 0.9035 0.7213 0.4151 0.034 Uiso 1 1 calc R . .
H32C H 1.0351 0.7009 0.3350 0.034 Uiso 1 1 calc R . .
O41 O 0.7351(2) 0.39194(18) 0.01068(17) 0.0210(4) Uani 1 1 d . . .
O42 O 0.8470(2) 0.27227(18) 0.14131(17) 0.0220(4) Uani 1 1 d . . .
C41 C 0.8394(3) 0.3256(2) 0.0465(2) 0.0186(5) Uani 1 1 d . . .
C42 C 0.9594(4) 0.3156(3) -0.0348(3) 0.0308(7) Uani 1 1 d . . .
H42A H 0.9661 0.2261 -0.0465 0.046 Uiso 1 1 calc R . .
H42B H 1.0709 0.3709 0.0027 0.046 Uiso 1 1 calc R . .
H42C H 0.9193 0.3432 -0.1136 0.046 Uiso 1 1 calc R . .
O51 O 1.0785(3) 0.1423(2) 0.1981(2) 0.0273(4) Uani 1 1 d . . .
H51 H 1.012(5) 0.177(4) 0.189(4) 0.044(12) Uiso 1 1 d . . .
O52 O 0.9981(3) 0.1147(3) 0.3719(2) 0.0519(7) Uani 1 1 d . . .
C51 C 1.0855(3) 0.0960(3) 0.3036(3) 0.0247(6) Uani 1 1 d . . .
C52 C 1.2112(4) 0.0191(3) 0.3302(3) 0.0311(7) Uani 1 1 d . . .
H52A H 1.2271 0.0038 0.4157 0.047 Uiso 1 1 calc R . .
H52B H 1.3183 0.0663 0.3138 0.047 Uiso 1 1 calc R . .
H52C H 1.1709 -0.0636 0.2786 0.047 Uiso 1 1 calc R . .
O61 O 0.3946(3) 0.2841(2) 0.5572(2) 0.0302(5) Uani 1 1 d . . .
H61 H 0.414(5) 0.297(4) 0.494(4) 0.036(10) Uiso 1 1 d . . .
O62 O 0.6176(3) 0.2036(2) 0.5873(2) 0.0361(5) Uani 1 1 d . . .
C61 C 0.4963(3) 0.2250(3) 0.6200(2) 0.0229(5) Uani 1 1 d . . .
C62 C 0.4520(5) 0.1898(3) 0.7371(3) 0.0363(7) Uani 1 1 d . . .
H62A H 0.4842 0.1106 0.7565 0.054 Uiso 1 1 calc R . .
H62B H 0.3307 0.1762 0.7299 0.054 Uiso 1 1 calc R . .
H62C H 0.5120 0.2595 0.8018 0.054 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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
O21 Pt1 O11 89.36(8) . .
O21 Pt1 O31 90.65(8) . .
O11 Pt1 O31 176.87(7) . .
O21 Pt1 O41 176.18(7) . .
O11 Pt1 O41 90.43(8) . .
O31 Pt1 O41 89.77(8) . .
O21 Pt1 Cu1 91.94(5) . .
O11 Pt1 Cu1 88.61(6) . .
O31 Pt1 Cu1 88.26(5) . .
O41 Pt1 Cu1 91.87(5) . .
O21 Pt1 Pt1 88.49(5) . 2_665
O11 Pt1 Pt1 83.02(5) . 2_665
O31 Pt1 Pt1 100.10(5) . 2_665
O41 Pt1 Pt1 87.70(5) . 2_665
Cu1 Pt1 Pt1 171.617(9) . 2_665
O32 Cu1 O12 170.97(8) . .
O32 Cu1 O1 97.23(8) . .
O12 Cu1 O1 91.74(8) . .
O32 Cu1 O22 87.06(7) . .
O12 Cu1 O22 93.01(7) . .
O1 Cu1 O22 96.26(8) . .
O32 Cu1 O42 87.54(7) . .
O12 Cu1 O42 90.05(7) . .
O1 Cu1 O42 99.03(8) . .
O22 Cu1 O42 164.31(7) . .
O32 Cu1 Pt1 85.79(5) . .
O12 Cu1 Pt1 85.27(6) . .
O1 Cu1 Pt1 176.68(7) . .
O22 Cu1 Pt1 82.50(5) . .
O42 Cu1 Pt1 82.42(5) . .
Cu1 O1 H5 113(3) . .
Cu1 O1 H6 111(3) . .
H5 O1 H6 117(4) . .
C11 O11 Pt1 116.84(16) . .
C11 O12 Cu1 123.56(17) . .
O12 C11 O11 125.3(2) . .
O12 C11 C12 118.7(2) . .
O11 C11 C12 115.9(2) . .
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 122.28(16) . .
C21 O22 Cu1 118.69(17) . .
O22 C21 O21 124.6(2) . .
O22 C21 C22 120.5(2) . .
O21 C21 C22 114.9(2) . .
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 117.35(16) . .
C31 O32 Cu1 123.36(17) . .
O32 C31 O31 125.1(2) . .
O32 C31 C32 119.1(2) . .
O31 C31 C32 115.8(2) . .
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 122.68(17) . .
C41 O42 Cu1 117.86(16) . .
O42 C41 O41 124.7(2) . .
O42 C41 C42 120.2(2) . .
O41 C41 C42 115.1(2) . .
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 H51 109(3) . .
O52 C51 O51 122.7(3) . .
O52 C51 C52 123.2(3) . .
O51 C51 C52 114.0(3) . .
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 H61 113(3) . .
O62 C61 O61 123.2(3) . .
O62 C61 C62 123.0(3) . .
O61 C61 C62 113.8(2) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O21 2.0017(18) .
Pt1 O11 2.0045(18) .
Pt1 O31 2.0055(18) .
Pt1 O41 2.0066(18) .
Pt1 Cu1 2.4522(3) .
Pt1 Pt1 3.1677(2) 2_665
Cu1 O32 1.9526(18) .
Cu1 O12 1.9559(18) .
Cu1 O1 1.966(2) .
Cu1 O22 2.2921(18) .
Cu1 O42 2.3186(19) .
O1 H5 0.70(4) .
O1 H6 0.72(4) .
O11 C11 1.279(3) .
O12 C11 1.252(3) .
C11 C12 1.499(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O21 C21 1.283(3) .
O22 C21 1.244(3) .
C21 C22 1.506(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O31 C31 1.282(3) .
O32 C31 1.256(3) .
C31 C32 1.499(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O41 C41 1.280(3) .
O42 C41 1.246(3) .
C41 C42 1.505(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O51 C51 1.318(4) .
O51 H51 0.74(4) .
O52 C51 1.202(4) .
C51 C52 1.488(4) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O61 C61 1.311(3) .
O61 H61 0.77(4) .
O62 C61 1.213(3) .
C61 C62 1.490(4) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 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
O1 H5 O52 0.70(4) 1.98(4) 2.678(3) 177(4) .
O1 H6 O62 0.72(4) 1.97(4) 2.688(3) 174(4) .
O51 H51 O42 0.74(4) 1.92(4) 2.659(3) 171(4) .
O61 H61 O22 0.77(4) 1.88(4) 2.648(3) 174(4) .
