#------------------------------------------------------------------------------
#$Date: 2021-09-07 10:01:49 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564557.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_1564557
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 Nd2 O22 Pt2, 2(C2 H4 O2)'
_chemical_formula_sum            'C24 H42 Nd2 O26 Pt2'
_chemical_formula_weight         1425.23
_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                 90.927(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8040(18)
_cell_length_b                   19.738(3)
_cell_length_c                   11.8400(16)
_cell_measurement_reflns_used    8034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.50
_cell_measurement_theta_min      2.74
_cell_volume                     2057.2(6)
_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 0.997
_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     0.96989
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20082
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        35.587
_diffrn_reflns_theta_max         38.498
_diffrn_reflns_theta_min         2.738
_exptl_absorpt_coefficient_mu    15.308
_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    2.301
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00045(6)
_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   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+6.5698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3628
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-1196314.cif
_cod_data_source_block           4
_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               1564557
_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   0.150
_shelx_estimated_absorpt_t_max   0.374
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 0.49735(3) 0.32233(2) 0.19260(2) 0.03020(10) Uani 1 1 d . . . . .
Nd1 Nd 0.43326(3) 0.43819(2) 0.36470(2) 0.02594(10) Uani 1 1 d . . . . .
O1 O 0.2032(5) 0.4742(2) 0.4619(4) 0.0383(11) Uani 1 1 d D . . . .
H1A H 0.163(7) 0.461(3) 0.512(5) 0.037(19) Uiso 1 1 d D . . . .
H1B H 0.154(9) 0.501(4) 0.438(7) 0.07(3) Uiso 1 1 d D . . . .
O11 O 0.4087(5) 0.25144(19) 0.2953(3) 0.0344(9) Uani 1 1 d . . . . .
C11 C 0.3380(6) 0.2699(3) 0.3842(5) 0.0312(12) Uani 1 1 d . . . . .
O12 O 0.3264(5) 0.33035(19) 0.4183(3) 0.0345(9) Uani 1 1 d . . . . .
C12 C 0.2598(7) 0.2146(3) 0.4486(5) 0.0357(13) Uani 1 1 d . . . . .
H12A H 0.270982 0.223157 0.529824 0.053 Uiso 1 1 calc R U . . .
H12B H 0.305802 0.170839 0.430283 0.053 Uiso 1 1 calc R U . . .
H12C H 0.151719 0.213865 0.427559 0.053 Uiso 1 1 calc R U . . .
O21 O 0.7066(5) 0.30598(19) 0.2576(3) 0.0348(9) Uani 1 1 d . . . . .
C21 C 0.7484(7) 0.3357(3) 0.3496(5) 0.0334(13) Uani 1 1 d . . . . .
O22 O 0.6700(4) 0.3772(2) 0.4019(3) 0.0348(9) Uani 1 1 d . . . . .
C22 C 0.9042(8) 0.3159(4) 0.3956(6) 0.0554(19) Uani 1 1 d . . . . .
H22A H 0.966445 0.356642 0.405886 0.083 Uiso 1 1 calc R U . . .
H22B H 0.953404 0.285322 0.342173 0.083 Uiso 1 1 calc R U . . .
H22C H 0.893257 0.292897 0.468374 0.083 Uiso 1 1 calc R U . . .
O31 O 0.5852(5) 0.38860(19) 0.0816(3) 0.0354(9) Uani 1 1 d . . . . .
C31 C 0.6199(6) 0.4489(3) 0.1132(5) 0.0311(13) Uani 1 1 d . . . . .
O32 O 0.5971(4) 0.47217(19) 0.2103(3) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.6949(7) 0.4920(3) 0.0249(5) 0.0412(15) Uani 1 1 d . . . . .
H32A H 0.804418 0.494315 0.040710 0.062 Uiso 1 1 calc R U . . .
H32B H 0.651905 0.537806 0.026416 0.062 Uiso 1 1 calc R U . . .
H32C H 0.677214 0.471982 -0.049920 0.062 Uiso 1 1 calc R U . . .
O41 O 0.2926(5) 0.3307(2) 0.1179(3) 0.0379(10) Uani 1 1 d . . . . .
C41 C 0.2009(7) 0.3783(3) 0.1489(5) 0.0356(14) Uani 1 1 d . . . . .
O42 O 0.2339(4) 0.4224(2) 0.2205(3) 0.0362(9) Uani 1 1 d . . . . .
C42 C 0.0455(7) 0.3780(4) 0.0941(6) 0.0513(17) Uani 1 1 d . . . . .
H42A H -0.030843 0.367590 0.150859 0.077 Uiso 1 1 calc R U . . .
H42B H 0.041778 0.343583 0.034463 0.077 Uiso 1 1 calc R U . . .
H42C H 0.024308 0.422654 0.061180 0.077 Uiso 1 1 calc R U . . .
O51 O 0.3381(4) 0.55308(18) 0.2896(3) 0.0303(8) Uani 1 1 d . . . . .
C51 C 0.4217(6) 0.5887(3) 0.3555(4) 0.0285(12) Uani 1 1 d . . . . .
C52 C 0.4200(7) 0.6647(3) 0.3471(5) 0.0383(14) Uani 1 1 d . . . . .
H52A H 0.474837 0.684046 0.412138 0.057 Uiso 1 1 calc R U . . .
H52B H 0.314717 0.680802 0.346432 0.057 Uiso 1 1 calc R U . . .
H52C H 0.469319 0.678680 0.277267 0.057 Uiso 1 1 calc R U . . .
O52 O 0.5091(4) 0.55890(18) 0.4275(3) 0.0291(8) Uani 1 1 d . . . . .
O61 O 0.0672(5) 0.5838(2) 0.1997(4) 0.0373(9) Uani 1 1 d . . . . .
H61 H 0.149(9) 0.568(4) 0.232(7) 0.07(3) Uiso 1 1 d . . . . .
C61 C -0.0305(6) 0.5916(3) 0.2822(5) 0.0322(13) Uani 1 1 d . . . . .
O62 O -0.0013(5) 0.5736(2) 0.3794(4) 0.0436(11) Uani 1 1 d . . . . .
C62 C -0.1777(7) 0.6239(3) 0.2485(6) 0.0410(14) Uani 1 1 d . . . . .
H62A H -0.168953 0.643746 0.173041 0.062 Uiso 1 1 calc R U . . .
H62B H -0.202550 0.659533 0.302839 0.062 Uiso 1 1 calc R U . . .
H62C H -0.258311 0.589646 0.247607 0.062 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'
Nd Nd -0.0599 5.1466 '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
O41 Pt1 O21 174.32(16) . .
O41 Pt1 O31 90.63(17) . .
O21 Pt1 O31 89.72(16) . .
O41 Pt1 O11 88.22(17) . .
O21 Pt1 O11 91.07(16) . .
O31 Pt1 O11 176.17(16) . .
O41 Pt1 Nd1 93.27(12) . .
O21 Pt1 Nd1 92.39(11) . .
O31 Pt1 Nd1 91.47(11) . .
O11 Pt1 Nd1 92.24(11) . .
O12 Nd1 O32 132.53(13) . .
O12 Nd1 O22 81.55(14) . .
O32 Nd1 O22 75.96(13) . .
O12 Nd1 O42 78.05(14) . .
O32 Nd1 O42 86.47(13) . .
O22 Nd1 O42 131.54(13) . .
O12 Nd1 O1 78.68(14) . .
O32 Nd1 O1 140.80(14) . .
O22 Nd1 O1 140.19(14) . .
O42 Nd1 O1 77.04(15) . .
O12 Nd1 O52 80.56(13) . 3_666
O32 Nd1 O52 128.08(13) . 3_666
O22 Nd1 O52 71.07(12) . 3_666
O42 Nd1 O52 145.01(13) . 3_666
O1 Nd1 O52 71.82(14) . 3_666
O12 Nd1 O51 137.87(13) . .
O32 Nd1 O51 72.06(12) . .
O22 Nd1 O51 140.35(13) . .
O42 Nd1 O51 69.23(13) . .
O1 Nd1 O51 68.87(14) . .
O52 Nd1 O51 112.27(12) 3_666 .
O12 Nd1 O52 146.92(12) . .
O32 Nd1 O52 78.97(12) . .
O22 Nd1 O52 100.79(13) . .
O42 Nd1 O52 119.85(12) . .
O1 Nd1 O52 79.01(14) . .
O52 Nd1 O52 69.43(13) 3_666 .
O51 Nd1 O52 50.70(12) . .
O12 Nd1 Pt1 66.49(9) . .
O32 Nd1 Pt1 66.23(9) . .
O22 Nd1 Pt1 66.00(9) . .
O42 Nd1 Pt1 65.57(9) . .
O1 Nd1 Pt1 132.72(12) . .
O52 Nd1 Pt1 128.49(8) 3_666 .
O51 Nd1 Pt1 118.81(8) . .
O52 Nd1 Pt1 144.68(8) . .
Nd1 O1 H1A 133(5) . .
Nd1 O1 H1B 121(7) . .
H1A O1 H1B 105(9) . .
C11 O11 Pt1 119.7(4) . .
O12 C11 O11 124.8(5) . .
O12 C11 C12 118.9(5) . .
O11 C11 C12 116.3(5) . .
C11 O12 Nd1 135.6(3) . .
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 120.0(4) . .
O22 C21 O21 124.6(5) . .
O22 C21 C22 119.8(6) . .
O21 C21 C22 115.5(5) . .
C21 O22 Nd1 135.7(4) . .
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 120.2(3) . .
O32 C31 O31 124.4(5) . .
O32 C31 C32 120.4(5) . .
O31 C31 C32 115.2(5) . .
C31 O32 Nd1 133.6(4) . .
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 119.7(4) . .
O42 C41 O41 124.0(6) . .
O42 C41 C42 119.8(6) . .
O41 C41 C42 116.1(6) . .
C41 O42 Nd1 136.1(4) . .
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 Nd1 95.3(3) . .
O51 C51 O52 119.3(5) . .
O51 C51 C52 120.3(5) . .
O52 C51 C52 120.4(5) . .
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 . .
C51 O52 Nd1 138.8(3) . 3_666
C51 O52 Nd1 94.7(3) . .
Nd1 O52 Nd1 110.57(13) 3_666 .
C61 O61 H61 105(5) . .
O62 C61 O61 122.0(5) . .
O62 C61 C62 122.8(5) . .
O61 C61 C62 115.2(5) . .
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 O41 2.002(4) .
Pt1 O21 2.011(4) .
Pt1 O31 2.017(4) .
Pt1 O11 2.019(4) .
Pt1 Nd1 3.1205(5) .
Nd1 O12 2.416(4) .
Nd1 O32 2.441(4) .
Nd1 O22 2.441(4) .
Nd1 O42 2.449(4) .
Nd1 O1 2.451(4) .
Nd1 O52 2.505(4) 3_666
Nd1 O51 2.571(4) .
Nd1 O52 2.580(4) .
O1 H1A 0.74(5) .
O1 H1B 0.74(5) .
O11 C11 1.285(7) .
C11 O12 1.265(7) .
C11 C12 1.503(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O21 C21 1.286(7) .
C21 O22 1.242(7) .
C21 C22 1.518(9) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
O31 C31 1.283(7) .
C31 O32 1.257(7) .
C31 C32 1.509(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O41 C41 1.297(7) .
C41 O42 1.245(7) .
C41 C42 1.505(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
O51 C51 1.275(7) .
C51 O52 1.282(6) .
C51 C52 1.504(8) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O61 C61 1.321(7) .
O61 H61 0.87(8) .
C61 O62 1.228(7) .
C61 C62 1.493(8) .
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
_geom_hbond_publ_flag
O1 H1A O62 0.74(5) 2.05(5) 2.773(6) 164(7) 3_566 yes
O1 H1B O62 0.74(5) 2.09(5) 2.827(6) 175(10) . yes
O61 H61 O51 0.87(8) 1.82(8) 2.666(6) 167(8) . 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 -4.7(8) . . . .
Pt1 O11 C11 C12 173.0(4) . . . .
O11 C11 O12 Nd1 -7.5(9) . . . .
C12 C11 O12 Nd1 174.8(4) . . . .
Pt1 O21 C21 O22 -2.9(8) . . . .
Pt1 O21 C21 C22 175.8(4) . . . .
O21 C21 O22 Nd1 -9.9(9) . . . .
C22 C21 O22 Nd1 171.4(5) . . . .
Pt1 O31 C31 O32 -3.3(8) . . . .
Pt1 O31 C31 C32 175.8(4) . . . .
O31 C31 O32 Nd1 -18.5(9) . . . .
C32 C31 O32 Nd1 162.5(4) . . . .
Pt1 O41 C41 O42 3.2(7) . . . .
Pt1 O41 C41 C42 -176.0(4) . . . .
O41 C41 O42 Nd1 -14.8(9) . . . .
C42 C41 O42 Nd1 164.4(4) . . . .
Nd1 O51 C51 O52 -1.3(5) . . . .
Nd1 O51 C51 C52 177.5(4) . . . .
O51 C51 O52 Nd1 -127.7(5) . . . 3_666
C52 C51 O52 Nd1 53.5(7) . . . 3_666
O51 C51 O52 Nd1 1.3(5) . . . .
C52 C51 O52 Nd1 -177.5(4) . . . .
