A serendipitous isolation of cocrystallized platinum‒tin complexes: synthesis, structure and theoretical exploration
Chauhan, Rohit Singh; Singh, Saurabh Kumar; Tyagi, Adish; Golen, James A.; Rheingold, Arnold L.; New Journal of Chemistry 44 (2020) 20945–20955; doi:10.1039/D0NJ04639F

data_7060114
_publ_section_title
;
 A serendipitous isolation of cocrystallized platinum--tin complexes:
 synthesis, structure and theoretical exploration
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20945
_journal_page_last               20955
_journal_paper_doi               10.1039/D0NJ04639F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C45 H67 Cl5 N2 O4 P2 Pt Se Sn5'
_chemical_formula_weight         1806.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier difference maps'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-11-04 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.445(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1404(11)
_cell_length_b                   35.420(3)
_cell_length_c                   13.8364(11)
_cell_measurement_reflns_used    5586
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.40
_cell_volume                     5974.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21288
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
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_exptl_absorpt_coefficient_mu    5.316
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         1.725
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.408(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10234
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+31.3672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9423
_reflns_number_total             10234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04639f2.cif
_cod_data_source_block           rohit23b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060114--7060115.cif.
;
_cod_original_cell_volume        5974.4(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7060114
_shelx_estimated_absorpt_t_min   0.416
_shelx_estimated_absorpt_t_max   0.901
_shelxl_version_number           2014/6
_shelx_res_checksum              93851