Two routes to platinum-based carboxylate-bridged heterometallics
Yakushev, Ilya A.; Stolarov, Igor P.; Cherkashina, Natalia V.; Churakov, Andrei V.; Zubavichus, Yan V.; Markov, Alexander A.; Gekhman, Alexander E.; Vargaftik, Michael N.; Inorganica Chimica Acta 508 (2020) 119631–; doi:10.1016/j.ica.2020.119631

data_1564557
_publ_section_title
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 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       \f
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0294P)^2^+6.5698P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.150
_shelx_estimated_absorpt_t_max   0.374
_shelx_res_checksum              51319
_shelx_hkl_checksum              59760