#------------------------------------------------------------------------------
#$Date: 2021-09-07 09:57:42 +0300 (Tue, 07 Sep 2021) $
#$Revision: 268998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564555.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_1564555
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 Er2 O22 Pt2, 2(C2 H4 O2)'
_chemical_formula_sum            'C24 H42 Er2 O26 Pt2'
_chemical_formula_weight         1471.27
_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                 90.993(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7980(18)
_cell_length_b                   19.483(4)
_cell_length_c                   11.688(2)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.58
_cell_measurement_theta_min      2.77
_cell_volume                     2003.2(7)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96989
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34817
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        34.995
_diffrn_reflns_theta_max         34.995
_diffrn_reflns_theta_min         2.774
_exptl_absorpt_coefficient_mu    19.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.012
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0265
_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)+(0.0311P)²+5.9334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3086
_reflns_number_total             3429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-1196312.cif
_cod_data_source_block           2
_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               1564555
_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   0.226
_shelx_estimated_absorpt_t_max   0.513
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
Er1 Er 0.42834(3) 0.43994(2) 0.36793(2) 0.02720(10) Uani 1 1 d . . . . .
Pt1 Pt 0.49164(3) 0.32317(2) 0.19460(2) 0.03209(11) Uani 1 1 d . . . . .
O1 O 0.2077(5) 0.4734(2) 0.4616(4) 0.0364(10) Uani 1 1 d . . . . .
H1B H 0.162(10) 0.463(4) 0.533(8) 0.07(3) Uiso 1 1 d . . . . .
H1A H 0.143(8) 0.500(4) 0.433(6) 0.038(19) Uiso 1 1 d . . . . .
O11 O 0.4006(5) 0.2529(2) 0.2998(3) 0.0379(10) Uani 1 1 d . . . . .
C11 C 0.3332(7) 0.2739(3) 0.3899(5) 0.0325(13) Uani 1 1 d . . . . .
O12 O 0.3288(5) 0.33509(19) 0.4233(4) 0.0341(9) Uani 1 1 d . . . . .
C12 C 0.2549(7) 0.2193(3) 0.4581(6) 0.0370(14) Uani 1 1 d . . . . .
H12A H 0.145035 0.221636 0.443380 0.056 Uiso 1 1 calc R U . . .
H12B H 0.275887 0.226606 0.539850 0.056 Uiso 1 1 calc R U . . .
H12C H 0.292731 0.174030 0.435639 0.056 Uiso 1 1 calc R U . . .
O21 O 0.6997(5) 0.3069(2) 0.2626(4) 0.0373(10) Uani 1 1 d . . . . .
C21 C 0.7385(7) 0.3394(3) 0.3545(5) 0.0369(14) Uani 1 1 d . . . . .
O22 O 0.6580(4) 0.3828(2) 0.4042(3) 0.0355(9) Uani 1 1 d . . . . .
C22 C 0.8939(8) 0.3213(4) 0.4047(7) 0.0539(19) Uani 1 1 d . . . . .
H22A H 0.954813 0.363169 0.413215 0.081 Uiso 1 1 calc R U . . .
H22B H 0.945365 0.289361 0.353427 0.081 Uiso 1 1 calc R U . . .
H22C H 0.881760 0.299749 0.479704 0.081 Uiso 1 1 calc R U . . .
O31 O 0.5818(5) 0.39046(19) 0.0834(3) 0.0354(9) Uani 1 1 d . . . . .
C31 C 0.6149(7) 0.4514(3) 0.1190(5) 0.0316(13) Uani 1 1 d . . . . .
O32 O 0.5844(4) 0.4740(2) 0.2167(3) 0.0323(9) Uani 1 1 d . . . . .
C32 C 0.6932(7) 0.4962(3) 0.0341(6) 0.0395(15) Uani 1 1 d . . . . .
H32A H 0.646652 0.541878 0.034015 0.059 Uiso 1 1 calc R U . . .
H32B H 0.683025 0.475912 -0.042365 0.059 Uiso 1 1 calc R U . . .
H32C H 0.801168 0.500072 0.055192 0.059 Uiso 1 1 calc R U . . .
O41 O 0.2856(5) 0.3329(2) 0.1193(4) 0.0420(11) Uani 1 1 d . . . . .
C41 C 0.1977(7) 0.3812(3) 0.1544(5) 0.0376(14) Uani 1 1 d . . . . .
O42 O 0.2363(5) 0.4245(2) 0.2295(4) 0.0374(10) Uani 1 1 d . . . . .
C42 C 0.0421(7) 0.3840(4) 0.1009(6) 0.0477(17) Uani 1 1 d . . . . .
H42A H -0.024091 0.351027 0.139200 0.072 Uiso 1 1 calc R U . . .
H42B H 0.048098 0.372308 0.019572 0.072 Uiso 1 1 calc R U . . .
H42C H 0.000502 0.430328 0.109010 0.072 Uiso 1 1 calc R U . . .
O51 O 0.3394(5) 0.55134(19) 0.2931(3) 0.0325(9) Uani 1 1 d . . . . .
C51 C 0.4261(6) 0.5871(3) 0.3568(5) 0.0307(13) Uani 1 1 d . . . . .
O52 O 0.5138(4) 0.55523(17) 0.4286(3) 0.0291(9) Uani 1 1 d . . . . .
C52 C 0.4301(7) 0.6642(3) 0.3469(6) 0.0382(15) Uani 1 1 d . . . . .
H52A H 0.488323 0.683362 0.411596 0.057 Uiso 1 1 calc R U . . .
H52B H 0.326166 0.682201 0.347440 0.057 Uiso 1 1 calc R U . . .
H52C H 0.478570 0.677104 0.275143 0.057 Uiso 1 1 calc R U . . .
O61 O 0.0717(5) 0.5857(2) 0.1962(4) 0.0387(10) Uani 1 1 d D . . . .
C61 C -0.0273(6) 0.5907(3) 0.2778(5) 0.0321(13) Uani 1 1 d . . . . .
O62 O -0.0057(5) 0.5691(3) 0.3745(4) 0.0510(13) Uani 1 1 d . . . . .
C62 C -0.1743(7) 0.6262(3) 0.2423(6) 0.0407(15) Uani 1 1 d . . . . .
H62A H -0.168538 0.640595 0.162210 0.061 Uiso 1 1 calc R U . . .
H62B H -0.189774 0.666513 0.290872 0.061 Uiso 1 1 calc R U . . .
H62C H -0.259497 0.594320 0.251082 0.061 Uiso 1 1 calc R U . . .
H61 H 0.159(5) 0.574(5) 0.218(8) 0.08(3) 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'
Er Er -1.1871 8.2999 '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 -7.5264 8.5949 '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
O12 Er1 O1 78.14(15) . .
O12 Er1 O42 78.93(15) . .
O1 Er1 O42 76.36(16) . .
O12 Er1 O22 81.88(14) . .
O1 Er1 O22 140.30(16) . .
O42 Er1 O22 132.47(14) . .
O12 Er1 O32 133.33(14) . .
O1 Er1 O32 140.65(15) . .
O42 Er1 O32 86.58(14) . .
O22 Er1 O32 75.94(14) . .
O12 Er1 O52 80.46(13) . 3_666
O1 Er1 O52 72.07(15) . 3_666
O42 Er1 O52 145.14(14) . 3_666
O22 Er1 O52 71.01(13) . 3_666
O32 Er1 O52 127.62(13) . 3_666
O12 Er1 O51 139.14(14) . .
O1 Er1 O51 70.07(15) . .
O42 Er1 O51 69.29(14) . .
O22 Er1 O51 138.79(14) . .
O32 Er1 O51 70.76(13) . .
O52 Er1 O51 111.98(12) 3_666 .
O12 Er1 O52 146.68(14) . .
O1 Er1 O52 82.11(14) . .
O42 Er1 O52 121.93(13) . .
O22 Er1 O52 97.10(13) . .
O32 Er1 O52 77.33(13) . .
O52 Er1 O52 67.98(14) 3_666 .
O51 Er1 O52 52.68(14) . .
O12 Er1 Pt1 67.01(10) . .
O1 Er1 Pt1 132.07(11) . .
O42 Er1 Pt1 65.75(10) . .
O22 Er1 Pt1 66.73(10) . .
O32 Er1 Pt1 66.58(10) . .
O52 Er1 Pt1 129.17(8) 3_666 .
O51 Er1 Pt1 118.27(10) . .
O52 Er1 Pt1 142.89(9) . .
O21 Pt1 O41 175.62(16) . .
O21 Pt1 O11 91.19(17) . .
O41 Pt1 O11 88.07(18) . .
O21 Pt1 O31 89.52(17) . .
O41 Pt1 O31 91.04(18) . .
O11 Pt1 O31 177.39(16) . .
O21 Pt1 Er1 91.70(12) . .
O41 Pt1 Er1 92.63(12) . .
O11 Pt1 Er1 91.27(12) . .
O31 Pt1 Er1 91.22(11) . .
C11 O11 Pt1 118.5(4) . .
O12 C11 O11 125.1(5) . .
O12 C11 C12 119.3(5) . .
O11 C11 C12 115.6(5) . .
C11 O12 Er1 137.4(4) . .
C21 O21 Pt1 118.7(4) . .
O22 C21 O21 125.1(6) . .
O22 C21 C22 119.3(6) . .
O21 C21 C22 115.6(5) . .
C21 O22 Er1 137.0(4) . .
C31 O31 Pt1 118.6(4) . .
O32 C31 O31 124.4(5) . .
O32 C31 C32 120.3(5) . .
O31 C31 C32 115.3(5) . .
C31 O32 Er1 136.1(4) . .
C41 O41 Pt1 118.1(4) . .
O42 C41 O41 123.7(6) . .
O42 C41 C42 120.1(6) . .
O41 C41 C42 116.2(6) . .
C41 O42 Er1 138.7(4) . .
C51 O51 Er1 95.3(3) . .
O51 C51 O52 117.7(5) . .
O51 C51 C52 121.2(5) . .
O52 C51 C52 121.1(5) . .
C51 O52 Er1 137.1(3) . 3_666
C51 O52 Er1 94.3(3) . .
Er1 O52 Er1 112.02(14) 3_666 .
O62 C61 O61 123.8(5) . .
O62 C61 C62 121.9(5) . .
O61 C61 C62 114.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O12 2.319(4) .
Er1 O1 2.338(4) .
Er1 O42 2.339(4) .
Er1 O22 2.339(4) .
Er1 O32 2.352(4) .
Er1 O52 2.425(4) 3_666
Er1 O51 2.463(4) .
Er1 O52 2.469(4) .
Er1 Pt1 3.1031(5) .
Pt1 O21 2.008(4) .
Pt1 O41 2.011(5) .
Pt1 O11 2.015(4) .
Pt1 O31 2.018(4) .
O11 C11 1.285(7) .
C11 O12 1.255(7) .
C11 C12 1.504(8) .
O21 C21 1.287(8) .
C21 O22 1.252(7) .
C21 C22 1.520(9) .
O31 C31 1.289(7) .
C31 O32 1.258(7) .
C31 C32 1.498(8) .
O41 C41 1.290(8) .
C41 O42 1.259(8) .
C41 C42 1.496(9) .
O51 C51 1.267(7) .
C51 O52 1.290(7) .
C51 C52 1.506(8) .
O61 C61 1.306(7) .
C61 O62 1.218(7) .
C61 C62 1.518(8) .
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
O1 H1A O62 0.83(7) 2.00(7) 2.824(6) 175(7) . yes
O1 H1B O62 0.95(9) 1.88(9) 2.763(6) 154(7) 3_566 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 -5.7(8) . . . .
Pt1 O11 C11 C12 174.2(4) . . . .
O11 C11 O12 Er1 -3.4(10) . . . .
C12 C11 O12 Er1 176.7(4) . . . .
Pt1 O21 C21 O22 -2.5(8) . . . .
Pt1 O21 C21 C22 176.6(4) . . . .
O21 C21 O22 Er1 -7.9(10) . . . .
C22 C21 O22 Er1 173.1(5) . . . .
Pt1 O31 C31 O32 -5.7(8) . . . .
Pt1 O31 C31 C32 175.1(4) . . . .
O31 C31 O32 Er1 -13.9(9) . . . .
C32 C31 O32 Er1 165.3(4) . . . .
Pt1 O41 C41 O42 3.3(8) . . . .
Pt1 O41 C41 C42 -176.4(4) . . . .
O41 C41 O42 Er1 -14.3(9) . . . .
C42 C41 O42 Er1 165.5(4) . . . .
Er1 O51 C51 O52 -1.3(5) . . . .
Er1 O51 C51 C52 177.0(5) . . . .
O51 C51 O52 Er1 -128.1(5) . . . 3_666
C52 C51 O52 Er1 53.6(8) . . . 3_666
O51 C51 O52 Er1 1.3(5) . . . .
C52 C51 O52 Er1 -177.0(5) . . . .
