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_7061855
_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         'C20 H26 Cl2 N2 O Ru S'
_chemical_formula_sum            'C20 H26 Cl2 N2 O Ru S'
_chemical_formula_weight         514.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-26 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.256(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3700(7)
_cell_length_b                   14.7014(7)
_cell_length_c                   12.4251(6)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    297.04(14)
_cell_measurement_theta_max      28.6590
_cell_measurement_theta_min      4.5260
_cell_volume                     2226.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.04(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -36.00  18.00   1.00    1.00    --   19.93 -57.00 -90.00   54
  2  \w    -18.00  18.00   1.00    1.00    --  -17.59 -99.00-120.00   36
  3  \w    -12.00  32.00   1.00    1.00    --   19.93 -99.00  30.00   44
  4  \w      0.00  83.00   1.00    1.00    --   19.93  57.00-150.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402836000
_diffrn_orient_matrix_UB_12      -0.0345974000
_diffrn_orient_matrix_UB_13      -0.0221170000
_diffrn_orient_matrix_UB_21      0.0413018000
_diffrn_orient_matrix_UB_22      -0.0319214000
_diffrn_orient_matrix_UB_23      0.0043605000
_diffrn_orient_matrix_UB_31      0.0072600000
_diffrn_orient_matrix_UB_32      -0.0107564000
_diffrn_orient_matrix_UB_33      0.0584015000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8636
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.236
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       plank
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0288P)^2^+0.8456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3963
_reflns_number_total             4516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03108f2.cif
_cod_data_source_block           ld-sa2
_cod_depositor_comments
'Adding full bibliography for 7061852--7061867.cif.'
_cod_database_code               7061855
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         C20H26N2SRuCl2O
_reflns_odcompleteness_completeness 99.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C8(H8), C15(H15), C16(H16), C9(H9), C7(H7), C10(H10)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              30940
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.800