Antimicrobial efficacy of a hemilabile Pt(II)-NHC compound against drug-resistant <i>S. aureus</i> and <i>Enterococcus</i>.
Kaur, Mandeep; Thakare, Ritesh; Bhattacherya, Arindom; Murugan, Prem Anand; Kaul, Grace; Shukla, Manjulika; Singh, Alok Kr; Matheshwaran, Saravanan; Chopra, Sidharth; Bera, Jitendra K.; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1876–1884; doi:10.1039/d2dt03365h

data_7711997
_publ_section_title
;
 Antimicrobial efficacy of a hemilabile Pt(II)-NHC compound against
 drug-resistant <i>S. aureus</i> and <i>Enterococcus</i>.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1876
_journal_page_last               1884
_journal_paper_doi               10.1039/d2dt03365h
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C12 H13 Cl N3 Pt, F6 P'
_chemical_formula_sum            'C12 H13 Cl F6 N3 P Pt'
_chemical_formula_weight         574.76
_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
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-06-24 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                111.4410(10)
_cell_angle_beta                 98.2170(10)
_cell_angle_gamma                102.0040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6487(5)
_cell_length_b                   11.9212(8)
_cell_length_c                   12.4491(8)
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.13
_cell_volume                     871.99(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         1.913
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.349
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.6438.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.068
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3773
_reflns_number_total             4323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03365h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7711997--7711999.cif.'
_cod_database_code               7711997
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.273
_shelx_estimated_absorpt_t_min   0.250
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C12(H12), C11(H11), C10(H10), C9(H9)
2.d X=CH2 refined with riding coordinates:
 C7(H7A,H7B)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 0 electrons were 
found in a volume of 119\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 20 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              76018
_shelx_hkl_checksum              56555
_shelx_fab_checksum              61095
_olex2_submission_special_instructions 'No special instructions were received'