#------------------------------------------------------------------------------
#$Date: 2021-09-07 10:10:04 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564561.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_1564561
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 H34 O22 Pt2 Yb2, 2(C2 H4 O2)'
_chemical_formula_sum            'C24 H42 O26 Pt2 Yb2'
_chemical_formula_weight         1482.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.942(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7371(6)
_cell_length_b                   19.3417(13)
_cell_length_c                   11.5868(8)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.90
_cell_volume                     1957.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38542
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.947
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0092P)²+2.5164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0335
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5628
_reflns_number_total             6016
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-1196318.cif
_cod_data_source_block           8
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564561
_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   0.199
_shelx_estimated_absorpt_t_max   0.586
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_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 0.50936(2) 0.32323(2) 0.80576(2) 0.01419(3) Uani 1 1 d . . . . .
Yb1 Yb 0.57239(2) 0.44027(2) 0.63170(2) 0.01021(3) Uani 1 1 d . . . . .
O1 O 0.79178(19) 0.47307(9) 0.53887(15) 0.0181(4) Uani 1 1 d . . . . .
H1A H 0.828253 0.462085 0.463030 0.027 Uiso 1 1 d R U . . .
H1B H 0.839103 0.497445 0.583710 0.027 Uiso 1 1 d R U . . .
O11 O 0.6015(2) 0.25321(9) 0.70026(16) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.6671(3) 0.27467(12) 0.6088(2) 0.0142(4) Uani 1 1 d . . . . .
O12 O 0.6692(2) 0.33617(9) 0.57583(15) 0.0163(3) Uani 1 1 d . . . . .
C12 C 0.7466(3) 0.22044(13) 0.5397(2) 0.0189(5) Uani 1 1 d . . . . .
H12A H 0.714297 0.224097 0.458553 0.028 Uiso 1 1 calc R U . . .
H12B H 0.720001 0.174571 0.569181 0.028 Uiso 1 1 calc R U . . .
H12C H 0.857583 0.227167 0.546232 0.028 Uiso 1 1 calc R U . . .
O21 O 0.3010(2) 0.30709(9) 0.73622(16) 0.0191(4) Uani 1 1 d . . . . .
C21 C 0.2628(3) 0.34021(13) 0.6441(2) 0.0192(5) Uani 1 1 d . . . . .
O22 O 0.3443(2) 0.38396(9) 0.59570(15) 0.0186(4) Uani 1 1 d . . . . .
C22 C 0.1087(3) 0.32187(19) 0.5937(3) 0.0360(8) Uani 1 1 d . . . . .
H22A H 0.050561 0.364257 0.578016 0.054 Uiso 1 1 calc R U . . .
H22B H 0.052974 0.293149 0.648638 0.054 Uiso 1 1 calc R U . . .
H22C H 0.121966 0.296216 0.521649 0.054 Uiso 1 1 calc R U . . .
O31 O 0.4183(2) 0.39035(9) 0.91664(15) 0.0181(4) Uani 1 1 d . . . . .
C31 C 0.3871(3) 0.45140(12) 0.8802(2) 0.0149(4) Uani 1 1 d . . . . .
O32 O 0.41800(19) 0.47386(9) 0.78238(15) 0.0162(3) Uani 1 1 d . . . . .
C32 C 0.3076(3) 0.49727(14) 0.9649(2) 0.0217(5) Uani 1 1 d . . . . .
H32A H 0.357844 0.542559 0.967097 0.033 Uiso 1 1 calc R U . . .
H32B H 0.312854 0.476215 1.041777 0.033 Uiso 1 1 calc R U . . .
H32C H 0.200194 0.502968 0.941048 0.033 Uiso 1 1 calc R U . . .
O41 O 0.7158(2) 0.33327(10) 0.88208(16) 0.0223(4) Uani 1 1 d . . . . .
C41 C 0.8013(3) 0.38166(13) 0.8445(2) 0.0182(5) Uani 1 1 d . . . . .
O42 O 0.7641(2) 0.42442(9) 0.76938(15) 0.0180(4) Uani 1 1 d . . . . .
C42 C 0.9594(3) 0.38492(17) 0.8975(3) 0.0306(7) Uani 1 1 d . . . . .
H42A H 0.992170 0.433266 0.903237 0.046 Uiso 1 1 calc R U . . .
H42B H 1.030684 0.359311 0.849010 0.046 Uiso 1 1 calc R U . . .
H42C H 0.958327 0.364298 0.974726 0.046 Uiso 1 1 calc R U . . .
C51 C 0.5729(3) 0.58662(12) 0.6424(2) 0.0133(4) Uani 1 1 d . . . . .
O51 O 0.48419(18) 0.55485(8) 0.57165(14) 0.0124(3) Uani 1 1 d . . . . .
O52 O 0.66049(19) 0.55107(9) 0.70618(15) 0.0150(3) Uani 1 1 d . . . . .
C52 C 0.5696(3) 0.66370(12) 0.6540(2) 0.0192(5) Uani 1 1 d . . . . .
H52A H 0.514614 0.683748 0.587664 0.029 Uiso 1 1 calc R U . . .
H52B H 0.674626 0.681484 0.656786 0.029 Uiso 1 1 calc R U . . .
H52C H 0.517438 0.676314 0.725241 0.029 Uiso 1 1 calc R U . . .
O61 O 0.9259(2) 0.58604(10) 0.80440(16) 0.0200(4) Uani 1 1 d . . . . .
H61 H 0.858(5) 0.574(2) 0.777(3) 0.045(12) Uiso 1 1 d . . . . .
C61 C 1.0281(3) 0.59046(13) 0.7233(2) 0.0175(5) Uani 1 1 d . . . . .
O62 O 1.0066(2) 0.56772(12) 0.62648(18) 0.0321(5) Uani 1 1 d . . . . .
C62 C 1.1730(3) 0.62650(14) 0.7577(2) 0.0219(5) Uani 1 1 d . . . . .
H62A H 1.259794 0.595040 0.747956 0.033 Uiso 1 1 calc R U . . .
H62B H 1.167727 0.640683 0.838754 0.033 Uiso 1 1 calc R U . . .
H62C H 1.186659 0.667405 0.709055 0.033 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 0.0033 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
O31 Pt1 O11 177.59(7) . .
O31 Pt1 O21 89.49(8) . .
O11 Pt1 O21 91.19(8) . .
O31 Pt1 O41 91.04(8) . .
O11 Pt1 O41 88.11(8) . .
O21 Pt1 O41 175.92(7) . .
O31 Pt1 Yb1 91.19(5) . .
O11 Pt1 Yb1 91.11(5) . .
O21 Pt1 Yb1 91.27(5) . .
O41 Pt1 Yb1 92.76(5) . .
O12 Yb1 O1 78.19(6) . .
O12 Yb1 O22 81.66(6) . .
O1 Yb1 O22 140.37(6) . .
O12 Yb1 O42 79.12(6) . .
O1 Yb1 O42 76.11(6) . .
O22 Yb1 O42 132.56(6) . .
O12 Yb1 O32 133.18(6) . .
O1 Yb1 O32 140.74(6) . .
O22 Yb1 O32 75.89(6) . .
O42 Yb1 O32 86.64(6) . .
O12 Yb1 O51 80.07(6) . 3_666
O1 Yb1 O51 71.96(6) . 3_666
O22 Yb1 O51 71.17(6) . 3_666
O42 Yb1 O51 144.74(6) . 3_666
O32 Yb1 O51 127.98(6) . 3_666
O12 Yb1 O52 139.65(6) . .
O1 Yb1 O52 70.23(6) . .
O22 Yb1 O52 138.53(6) . .
O42 Yb1 O52 69.56(6) . .
O32 Yb1 O52 70.74(6) . .
O51 Yb1 O52 111.88(6) 3_666 .
O12 Yb1 O51 146.73(6) . .
O1 Yb1 O51 83.00(6) . .
O22 Yb1 O51 96.28(6) . .
O42 Yb1 O51 122.52(6) . .
O32 Yb1 O51 77.02(6) . .
O51 Yb1 O51 68.05(6) 3_666 .
O52 Yb1 O51 52.99(5) . .
O12 Yb1 Pt1 66.99(4) . .
O1 Yb1 Pt1 131.76(5) . .
O22 Yb1 Pt1 66.95(4) . .
O42 Yb1 Pt1 65.63(4) . .
O32 Yb1 Pt1 66.49(4) . .
O51 Yb1 Pt1 129.32(4) 3_666 .
O52 Yb1 Pt1 118.26(4) . .
O51 Yb1 Pt1 142.39(4) . .
O12 Yb1 Yb1 113.93(4) . 3_666
O1 Yb1 Yb1 74.97(5) . 3_666
O22 Yb1 Yb1 82.74(4) . 3_666
O42 Yb1 Yb1 144.63(4) . 3_666
O32 Yb1 Yb1 103.38(4) . 3_666
O51 Yb1 Yb1 34.36(4) 3_666 3_666
O52 Yb1 Yb1 81.75(4) . 3_666
O51 Yb1 Yb1 33.69(4) . 3_666
Pt1 Yb1 Yb1 149.428(5) . 3_666
C11 O11 Pt1 118.38(15) . .
O12 C11 O11 124.7(2) . .
O12 C11 C12 119.6(2) . .
O11 C11 C12 115.6(2) . .
C11 O12 Yb1 138.26(16) . .
C21 O21 Pt1 118.60(15) . .
O22 C21 O21 124.8(2) . .
O22 C21 C22 120.0(3) . .
O21 C21 C22 115.1(2) . .
C21 O22 Yb1 137.64(17) . .
C31 O31 Pt1 118.09(15) . .
O32 C31 O31 124.9(2) . .
O32 C31 C32 119.8(2) . .
O31 C31 C32 115.3(2) . .
C31 O32 Yb1 136.42(16) . .
C41 O41 Pt1 116.56(16) . .
O42 C41 O41 125.4(2) . .
O42 C41 C42 119.1(2) . .
O41 C41 C42 115.4(2) . .
C41 O42 Yb1 138.64(17) . .
O52 C51 O51 118.1(2) . .
O52 C51 C52 120.2(2) . .
O51 C51 C52 121.7(2) . .
C51 O51 Yb1 136.42(15) . 3_666
C51 O51 Yb1 93.92(14) . .
Yb1 O51 Yb1 111.95(6) 3_666 .
C51 O52 Yb1 95.00(14) . .
O62 C61 O61 122.8(2) . .
O62 C61 C62 122.2(2) . .
O61 C61 C62 115.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O31 2.0006(17) .
Pt1 O11 2.0021(17) .
Pt1 O21 2.0030(18) .
Pt1 O41 2.0052(19) .
Pt1 Yb1 3.08743(19) .
Yb1 O12 2.2816(17) .
Yb1 O1 2.3025(17) .
Yb1 O22 2.3034(17) .
Yb1 O42 2.3142(17) .
Yb1 O32 2.3168(16) .
Yb1 O51 2.4013(16) 3_666
Yb1 O52 2.4306(17) .
Yb1 O51 2.4437(16) .
Yb1 Yb1 4.0157(3) 3_666
O11 C11 1.282(3) .
C11 O12 1.249(3) .
C11 C12 1.497(3) .
O21 C21 1.284(3) .
C21 O22 1.245(3) .
C21 C22 1.501(4) .
O31 C31 1.282(3) .
C31 O32 1.247(3) .
C31 C32 1.502(3) .
O41 C41 1.278(3) .
C41 O42 1.240(3) .
C41 C42 1.504(4) .
C51 O52 1.259(3) .
C51 O51 1.276(3) .
C51 C52 1.497(3) .
O61 C61 1.309(3) .
C61 O62 1.216(3) .
C61 C62 1.494(3) .
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
O61 H61 O52 0.71(4) 1.95(4) 2.654(3) 174(4) . yes
O1 H1B O62 0.81 2.05 2.800(3) 153.5 . yes
O1 H1A O62 0.96 1.88 2.740(3) 147.0 3_766 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 -5.1(3) . . . .
Pt1 O11 C11 C12 174.31(16) . . . .
O11 C11 O12 Yb1 -2.7(4) . . . .
C12 C11 O12 Yb1 177.89(16) . . . .
Pt1 O21 C21 O22 -2.4(4) . . . .
Pt1 O21 C21 C22 176.4(2) . . . .
O21 C21 O22 Yb1 -7.2(4) . . . .
C22 C21 O22 Yb1 174.0(2) . . . .
Pt1 O31 C31 O32 -4.8(3) . . . .
Pt1 O31 C31 C32 175.31(16) . . . .
O31 C31 O32 Yb1 -14.3(4) . . . .
C32 C31 O32 Yb1 165.57(17) . . . .
Pt1 O41 C41 O42 3.7(3) . . . .
Pt1 O41 C41 C42 -175.91(18) . . . .
O41 C41 O42 Yb1 -13.6(4) . . . .
C42 C41 O42 Yb1 165.92(19) . . . .
O52 C51 O51 Yb1 -127.4(2) . . . 3_666
C52 C51 O51 Yb1 55.2(3) . . . 3_666
O52 C51 O51 Yb1 0.6(2) . . . .
C52 C51 O51 Yb1 -176.8(2) . . . .
O51 C51 O52 Yb1 -0.6(2) . . . .
C52 C51 O52 Yb1 176.86(19) . . . .
