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_7061852
_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         'C21 H28 Cl2 N2 Ru S'
_chemical_formula_sum            'C21 H28 Cl2 N2 Ru S'
_chemical_formula_weight         512.48
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_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.9790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5100(2)
_cell_length_b                   14.7339(3)
_cell_length_c                   12.8760(3)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     2244.30(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.01145
_diffrn_orient_matrix_UB_12      -0.027189
_diffrn_orient_matrix_UB_13      -0.073996
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_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.014936
_diffrn_orient_matrix_UB_31      -0.005006
_diffrn_orient_matrix_UB_32      0.062187
_diffrn_orient_matrix_UB_33      -0.032352
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9829
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  -0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack 2008'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0
_reflns_number_gt                4056
_reflns_number_total             5512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03108f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061852--7061867.cif.'
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7061852
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.86
_shelx_res_checksum              5886