#------------------------------------------------------------------------------
#$Date: 2021-09-07 10:15:57 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564565.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_1564565
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 Ni2 O26 Pt2, 2(C2 H4 O2)'
_chemical_formula_sum            'C28 H48 Ni2 O30 Pt2'
_chemical_formula_weight         1372.26
_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                113.515(6)
_cell_angle_beta                 102.247(11)
_cell_angle_gamma                92.457(17)
_cell_formula_units_Z            1
_cell_length_a                   8.5290(17)
_cell_length_b                   11.974(2)
_cell_length_c                   12.244(3)
_cell_measurement_reflns_used    5138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.950
_cell_measurement_theta_min      3.931
_cell_volume                     1109.1(4)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MarCCD (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12524
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        34.950
_diffrn_reflns_theta_max         34.950
_diffrn_reflns_theta_min         3.931
_exptl_absorpt_coefficient_mu    11.014
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.532
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0353
_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)+(0.0395P)²+12.3102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.1120
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3408
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-11963112.cif
_cod_data_source_block           12
_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               1564565
_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   0.289
_shelx_estimated_absorpt_t_max   0.406
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 0.18210(4) 0.51552(3) 0.55866(3) 0.02070(14) Uani 1 1 d . . . . .
Ni1 Ni 0.01351(12) 0.22663(9) 0.35004(9) 0.0236(2) Uani 1 1 d . . . . .
O1 O -0.0130(7) 0.3857(5) 0.4765(5) 0.0254(12) Uani 1 1 d . . . . .
O11 O 0.3589(7) 0.4175(5) 0.5879(5) 0.0293(13) Uani 1 1 d . . . . .
C11 C 0.3478(9) 0.2989(8) 0.5309(7) 0.0236(17) Uani 1 1 d . . . . .
O12 O 0.2298(7) 0.2239(5) 0.4573(5) 0.0303(13) Uani 1 1 d . . . . .
C12 C 0.5087(9) 0.2501(8) 0.5607(8) 0.0277(18) Uani 1 1 d . . . . .
H12A H 0.595152 0.293335 0.544595 0.042 Uiso 1 1 calc R U . . .
H12B H 0.496712 0.161698 0.508846 0.042 Uiso 1 1 calc R U . . .
H12C H 0.536463 0.264264 0.647477 0.042 Uiso 1 1 calc R U . . .
O21 O 0.1215(7) 0.5240(5) 0.7132(5) 0.0257(12) Uani 1 1 d . . . . .
C21 C 0.2204(10) 0.5550(8) 0.8166(8) 0.0303(19) Uani 1 1 d . . . . .
O22 O 0.3651(7) 0.6006(6) 0.8448(6) 0.0406(16) Uani 1 1 d . . . . .
C22 C 0.1507(11) 0.5312(9) 0.9117(8) 0.036(2) Uani 1 1 d . . . . .
H22A H 0.040148 0.487137 0.872964 0.054 Uiso 1 1 calc R U . . .
H22B H 0.148793 0.609860 0.979550 0.054 Uiso 1 1 calc R U . . .
H22C H 0.218432 0.481408 0.943444 0.054 Uiso 1 1 calc R U . . .
O31 O 0.3691(6) 0.6594(5) 0.6421(5) 0.0247(12) Uani 1 1 d . . . . .
C31 C 0.3533(11) 0.7596(9) 0.7268(8) 0.033(2) Uani 1 1 d . . . . .
O32 O 0.2234(6) 0.7904(5) 0.7584(5) 0.0298(13) Uani 1 1 d . . . . .
C32 C 0.5087(10) 0.8488(8) 0.7975(9) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.589612 0.827949 0.749113 0.053 Uiso 1 1 calc R U . . .
H32B H 0.550006 0.843403 0.876011 0.053 Uiso 1 1 calc R U . . .
H32C H 0.486794 0.932827 0.813135 0.053 Uiso 1 1 calc R U . . .
O41 O 0.2383(6) 0.5057(5) 0.4048(5) 0.0244(12) Uani 1 1 d . . . . .
C41 C 0.2079(8) 0.4116(7) 0.2970(7) 0.0217(16) Uani 1 1 d . . . . .
O42 O 0.1333(6) 0.3072(5) 0.2668(5) 0.0239(12) Uani 1 1 d . . . . .
C42 C 0.2739(10) 0.4409(8) 0.2059(8) 0.032(2) Uani 1 1 d . . . . .
H42A H 0.239894 0.517969 0.205608 0.048 Uiso 1 1 calc R U . . .
H42B H 0.232441 0.374145 0.123689 0.048 Uiso 1 1 calc R U . . .
H42C H 0.392544 0.449833 0.228877 0.048 Uiso 1 1 calc R U . . .
O51 O 0.0442(7) 0.0575(5) 0.2231(5) 0.0311(13) Uani 1 1 d . . . . .
C51 C -0.0426(10) -0.0195(7) 0.1292(8) 0.0276(18) Uani 1 1 d . . . . .
O52 O -0.1905(8) -0.0068(6) 0.0786(6) 0.0416(16) Uani 1 1 d . . . . .
H52 H -0.216(13) 0.068(11) 0.122(10) 0.04(3) Uiso 1 1 d . . . . .
C52 C 0.0085(13) -0.1432(8) 0.0582(8) 0.039(2) Uani 1 1 d . . . . .
H52A H -0.033923 -0.168224 -0.030298 0.059 Uiso 1 1 calc R U . . .
H52B H -0.034728 -0.205266 0.081561 0.059 Uiso 1 1 calc R U . . .
H52C H 0.127110 -0.135666 0.077791 0.059 Uiso 1 1 calc R U . . .
O61 O -0.1041(7) 0.1309(5) 0.4310(5) 0.0279(13) Uani 1 1 d . . . . .
C61 C -0.1110(10) 0.1659(8) 0.5389(8) 0.0282(18) Uani 1 1 d . . . . .
O62 O -0.0698(7) 0.2802(5) 0.6205(5) 0.0292(13) Uani 1 1 d D . . . .
H62 H -0.057(18) 0.335(10) 0.581(12) 0.09(5) Uiso 1 1 d D . . . .
C62 C -0.1682(11) 0.0797(8) 0.5888(8) 0.0325(19) Uani 1 1 d . . . . .
H62A H -0.211888 0.125841 0.659179 0.049 Uiso 1 1 calc R U . . .
H62B H -0.076891 0.041629 0.615271 0.049 Uiso 1 1 calc R U . . .
H62C H -0.252926 0.015601 0.524564 0.049 Uiso 1 1 calc R U . . .
O71 O 0.5917(8) 0.6929(8) 1.0502(6) 0.0532(19) Uani 1 1 d D . . . .
H71 H 0.495(8) 0.656(10) 0.981(7) 0.06(3) Uiso 1 1 d D . . . .
C71 C 0.5568(16) 0.7734(11) 1.1470(10) 0.056(3) Uani 1 1 d . . . . .
O72 O 0.4208(14) 0.7975(11) 1.1519(9) 0.095(3) Uani 1 1 d . . . . .
C72 C 0.7003(19) 0.8333(15) 1.2552(11) 0.090(6) Uani 1 1 d . . . . .
H72A H 0.773681 0.772924 1.256970 0.136 Uiso 1 1 calc R U . . .
H72B H 0.663565 0.864255 1.331197 0.136 Uiso 1 1 calc R U . . .
H72C H 0.757529 0.901892 1.248110 0.136 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 0.0076 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'
Ni Ni 0.1409 1.9207 '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 85.9(2) 2_566 .
O1 Pt1 O1 79.4(2) 2_566 .
O41 Pt1 O1 96.8(2) . .
O1 Pt1 O11 176.9(2) 2_566 .
O41 Pt1 O11 91.2(2) . .
O1 Pt1 O11 101.9(2) . .
O1 Pt1 O21 93.7(2) 2_566 .
O41 Pt1 O21 179.1(2) . .
O1 Pt1 O21 82.3(2) . .
O11 Pt1 O21 89.3(2) . .
O1 Pt1 O31 95.7(2) 2_566 .
O41 Pt1 O31 83.2(2) . .
O1 Pt1 O31 175.1(2) . .
O11 Pt1 O31 83.0(2) . .
O21 Pt1 O31 97.7(2) . .
O1 Pt1 Pt1 39.90(15) 2_566 2_566
O41 Pt1 Pt1 91.77(15) . 2_566
O1 Pt1 Pt1 39.53(17) . 2_566
O11 Pt1 Pt1 141.34(15) . 2_566
O21 Pt1 Pt1 87.39(16) . 2_566
O31 Pt1 Pt1 135.57(16) . 2_566
O1 Ni1 O12 91.7(2) . .
O1 Ni1 O42 93.6(2) . .
O12 Ni1 O42 89.5(2) . .
O1 Ni1 O51 177.7(2) . .
O12 Ni1 O51 86.7(2) . .
O42 Ni1 O51 88.0(2) . .
O1 Ni1 O32 91.2(2) . 2_566
O12 Ni1 O32 172.6(2) . 2_566
O42 Ni1 O32 97.1(2) . 2_566
O51 Ni1 O32 90.2(2) . 2_566
O1 Ni1 O61 90.3(2) . .
O12 Ni1 O61 88.9(2) . .
O42 Ni1 O61 175.9(2) . .
O51 Ni1 O61 88.1(2) . .
O32 Ni1 O61 84.3(2) 2_566 .
Ni1 O1 Pt1 122.1(3) . 2_566
Ni1 O1 Pt1 117.0(3) . .
Pt1 O1 Pt1 100.6(2) 2_566 .
C11 O11 Pt1 124.2(5) . .
O12 C11 O11 129.0(8) . .
O12 C11 C12 118.1(8) . .
O11 C11 C12 112.9(7) . .
C11 O12 Ni1 137.4(6) . .
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 124.9(5) . .
O22 C21 O21 125.8(8) . .
O22 C21 C22 119.4(8) . .
O21 C21 C22 114.8(7) . .
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 120.3(5) . .
O31 C31 O32 126.9(7) . .
O31 C31 C32 115.1(8) . .
O32 C31 C32 118.0(8) . .
C31 O32 Ni1 130.5(5) . 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 128.6(5) . .
O42 C41 O41 127.2(7) . .
O42 C41 C42 120.6(7) . .
O41 C41 C42 112.2(7) . .
C41 O42 Ni1 135.6(5) . .
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 Ni1 133.7(6) . .
O51 C51 O52 124.2(8) . .
O51 C51 C52 122.3(8) . .
O52 C51 C52 113.6(8) . .
C51 O52 H52 111(7) . .
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 Ni1 128.5(5) . .
O61 C61 O62 123.8(8) . .
O61 C61 C62 122.5(8) . .
O62 C61 C62 113.7(7) . .
C61 O62 H62 111(8) . .
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 111(7) . .
O72 C71 O71 123.9(11) . .
O72 C71 C72 122.3(12) . .
O71 C71 C72 113.8(12) . .
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 1.988(6) 2_566
Pt1 O41 2.001(5) .
Pt1 O1 2.004(5) .
Pt1 O11 2.010(6) .
Pt1 O21 2.031(5) .
Pt1 O31 2.055(5) .
Pt1 Pt1 3.0712(9) 2_566
Ni1 O1 1.977(6) .
Ni1 O12 2.035(6) .
Ni1 O42 2.038(5) .
Ni1 O51 2.072(6) .
Ni1 O32 2.121(6) 2_566
Ni1 O61 2.129(5) .
O11 C11 1.298(10) .
C11 O12 1.234(9) .
C11 C12 1.544(11) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O21 C21 1.264(10) .
C21 O22 1.246(10) .
C21 C22 1.528(12) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O31 C31 1.270(11) .
C31 O32 1.271(11) .
C31 C32 1.517(11) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O41 C41 1.312(9) .
C41 O42 1.253(9) .
C41 C42 1.498(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O51 C51 1.206(10) .
C51 O52 1.326(11) .
C51 C52 1.526(12) .
O52 H52 0.90(11) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O61 C61 1.231(10) .
C61 O62 1.309(10) .
C61 C62 1.505(12) .
O62 H62 0.98(2) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
O71 C71 1.298(13) .
O71 H71 0.98(2) .
C71 O72 1.215(16) .
C71 C72 1.498(17) .
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
O62 H62 O1 0.98(2) 1.72(6) 2.651(8) 159(13) . yes
O52 H52 O32 0.90(11) 1.76(11) 2.636(9) 163(10) 2_566 yes
O71 H71 O22 0.98(2) 1.65(4) 2.611(9) 165(11) . 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 -5.5(11) . . . .
Pt1 O11 C11 C12 173.2(5) . . . .
O11 C11 O12 Ni1 17.6(13) . . . .
C12 C11 O12 Ni1 -161.1(6) . . . .
Pt1 O21 C21 O22 10.2(13) . . . .
Pt1 O21 C21 C22 -169.1(5) . . . .
Pt1 O31 C31 O32 -10.0(12) . . . .
Pt1 O31 C31 C32 168.6(6) . . . .
O31 C31 O32 Ni1 -44.4(12) . . . 2_566
C32 C31 O32 Ni1 137.0(7) . . . 2_566
Pt1 O41 C41 O42 1.5(11) . . . .
Pt1 O41 C41 C42 -178.6(5) . . . .
O41 C41 O42 Ni1 3.9(12) . . . .
C42 C41 O42 Ni1 -176.0(6) . . . .
Ni1 O51 C51 O52 4.3(13) . . . .
Ni1 O51 C51 C52 -174.6(6) . . . .
Ni1 O61 C61 O62 13.0(12) . . . .
Ni1 O61 C61 C62 -166.9(6) . . . .
