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_7060115
_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            'C52 H79 Cl6 N O3 P2 Pt Se Sn5'
_chemical_formula_weight         1908.30
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'Fourier differnce maps'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2020-11-10 downloaded from the CCDC.
;
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_cell_angle_gamma                97.212(2)
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_cell_length_c                   17.2666(9)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.57
_cell_volume                     3233.1(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.948
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    4.956
_exptl_absorpt_correction_T_max  0.745
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       BLOCK
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_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/[\s^2^(Fo^2^)+(0.0371P)^2^+25.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9213
_reflns_number_total             12602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04639f2.cif
_cod_data_source_block           ROHIT22
_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_database_code               7060115
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_shelx_estimated_absorpt_t_max   0.637
_shelxl_version_number           2014/6
_shelx_res_checksum              97565