Influence of counterions on the formation of supramolecular platinum group metal complexes containing pyridyl thioamide derivatives: antioxidant and antimicrobial studies
Dkhar, Lincoln; Gupta, Hrishikesh; Poluri, Krishna Mohan; Gannon, Paige M.; Kaminsky, Werner; Kollipara, Mohan Rao; New Journal of Chemistry 46 (2022) 19241–19253; doi:10.1039/D2NJ03108F

data_7061863
_publ_section_title
;
 Influence of counterions on the formation of supramolecular platinum
 group metal complexes containing pyridyl thioamide derivatives:
 antioxidant and antimicrobial studies
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19241
_journal_page_last               19253
_journal_paper_doi               10.1039/D2NJ03108F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C40 H54 Cl2 N4 O2 Rh2 S2, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C43 H60 Cl2 F12 N4 O3 P2 Rh2 S2'
_chemical_formula_weight         1311.73
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2021-02-01T11:50:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.726(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0955(16)
_cell_length_b                   16.5036(16)
_cell_length_c                   14.8446(13)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.84
_cell_measurement_wavelength     0.71073
_cell_volume                     5300.2(8)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.056816
_diffrn_orient_matrix_UB_12      0.063886
_diffrn_orient_matrix_UB_13      0.001993
_diffrn_orient_matrix_UB_21      0.025746
_diffrn_orient_matrix_UB_22      0.016562
_diffrn_orient_matrix_UB_23      0.05328
_diffrn_orient_matrix_UB_31      0.043807
_diffrn_orient_matrix_UB_32      0.038084
_diffrn_orient_matrix_UB_33      -0.043482
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.464
_diffrn_reflns_theta_min         1.552
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+9.6312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.044
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0
_reflns_number_gt                6335
_reflns_number_total             6652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03108f2.cif
_cod_data_source_block           shelx_CCDC10
_cod_depositor_comments
'Adding full bibliography for 7061852--7061867.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061863
_shelx_estimated_absorpt_t_min   0.6
_shelx_estimated_absorpt_t_max   0.703
_shelx_res_checksum              1715