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_7711998
_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         'C20 H27 N3 Pt, 2(F6 P), C H2 Cl2'
_chemical_formula_sum            'C21 H29 Cl2 F12 N3 P2 Pt'
_chemical_formula_weight         879.40
_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             2022-06-10
_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                72.190(4)
_cell_angle_beta                 89.773(4)
_cell_angle_gamma                85.898(4)
_cell_formula_units_Z            4
_cell_length_a                   13.328(2)
_cell_length_b                   14.393(2)
_cell_length_c                   15.469(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.71
_cell_volume                     2817.5(7)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       '\w and \f 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  0.0554
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9828
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.045
_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    5.383
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0870 before and 0.0491 after correction.
 The Ratio of minimum to maximum transmission is 0.59.
 
For component 2:
 wR2(int) was 0.1303 before and 0.0682 after correction.
 The Ratio of minimum to maximum transmission is 0.59.

Final HKLF 4 output contains 53445 reflections, Rint = 0.0650
 (25879 with I > 3sig(I), Rint = 0.0480)
;
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_refine_diff_density_max         2.732
_refine_diff_density_min         -2.215
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0278P)^2^+36.5005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8200
_reflns_number_total             9828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03365h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7711997--7711999.cif.'
_cod_original_cell_volume        2817.4(7)
_cod_database_code               7711998
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0(10)
 1(10)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(F027) = Uanis(P06) = Uanis(F2) = Uanis(F02A) = Uanis(F02B) = Uanis(F029)
= Uanis(F0) = Uanis(F028) = Uanis(F1)
4. Others
 Sof(F02B)=Sof(F0)=Sof(F1)=Sof(F2)=1-FVAR(1)
 Sof(F027)=Sof(F028)=Sof(F029)=Sof(F02A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C013(H013), C015(H015), C01D(H01Q), C01E(H01R), C01F(H01S), C01G(H01U),
 C01K(H01K), C01T(H01T)
5.b Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01C(H01O,H01P), C01I(H01V,H01W), C01L(H01Z,H), C01N(H01D,
 H01E), C01O(H01,HA), C01P(H1,HB), C01Q(H01F,H01G), C01R(H2,HC), C01U(H4,HD),
 C01V(H01I,H01J), C01Y(H01L,H01N), C021(H02M,H02N), C022(H02A,H02B), C023(H02C,
 H02D), C026(H02K,H02L)
5.c Aromatic/amide H refined with riding coordinates:
 C014(H014), C017(H017), C018(H018), C01B(H01C), C01H(H01H), C01J(H01Y),
 C01M(H01M), C01S(H3), C01W(H5), C01X(H01X), C01Z(H6), C020(H020)
5.d Idealised Me refined as rotating group:
 C024(H02H,H02I,H02J), C025(H02E,H02F,H02G)
;
_shelx_res_checksum              50161
_shelx_hkl_checksum              41196
_olex2_submission_special_instructions 'No special instructions were received'