#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:23:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711997.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711997
loop_
_publ_author_name
'Kaur, Mandeep'
'Thakare, Ritesh'
'Bhattacherya, Arindom'
'Murugan, Prem Anand'
'Kaul, Grace'
'Shukla, Manjulika'
'Singh, Alok Kr'
'Matheshwaran, Saravanan'
'Chopra, Sidharth'
'Bera, Jitendra K.'
_publ_section_title
;
 Antimicrobial efficacy of a hemilabile Pt(II)-NHC compound against
 drug-resistant S. aureus and Enterococcus.
;
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.0317P)²+0.5283P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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 119Å³ 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
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.39466(3) 0.33393(2) 0.33206(2) 0.02297(7) Uani 1 1 d . . . . .
Cl1 Cl 0.1705(2) 0.32554(13) 0.46019(11) 0.0357(3) Uani 1 1 d . . . . .
P1 P 0.12566(19) 0.17209(12) -0.10032(12) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.0832(5) 0.0279(3) -0.1806(4) 0.0674(12) Uani 1 1 d . . . . .
F3 F 0.1223(5) 0.2028(4) -0.2150(3) 0.0475(9) Uani 1 1 d . . . . .
F4 F -0.1236(4) 0.1545(3) -0.1187(3) 0.0315(6) Uani 1 1 d . . . . .
F6 F 0.1270(6) 0.1470(4) 0.0162(4) 0.0680(13) Uani 1 1 d . . . . .
F1 F 0.3760(4) 0.1915(3) -0.0816(3) 0.0442(8) Uani 1 1 d . . . . .
F5 F 0.1699(5) 0.3193(3) -0.0213(3) 0.0479(9) Uani 1 1 d . . . . .
N3 N 0.3264(6) 0.4880(4) 0.3110(3) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.5468(8) 0.2124(5) 0.3862(5) 0.0337(12) Uani 1 1 d . . . . .
H7A H 0.696761 0.237868 0.400295 0.040 Uiso 1 1 calc R U . . .
H7B H 0.481005 0.236349 0.450741 0.040 Uiso 1 1 calc R U . . .
C6 C 0.4254(8) 0.1411(5) 0.2730(5) 0.0336(12) Uani 1 1 d . . . . .
H6 H 0.295848 0.078310 0.269260 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5126(8) 0.0978(5) 0.1642(5) 0.0322(11) Uani 1 1 d . . . . .
H5A H 0.405842 0.088894 0.095236 0.039 Uiso 1 1 calc R U . . .
H5B H 0.528828 0.013174 0.149823 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7218(8) 0.1802(5) 0.1672(5) 0.0315(11) Uani 1 1 d . . . . .
H4A H 0.828963 0.195638 0.238863 0.038 Uiso 1 1 calc R U . . .
H4B H 0.772089 0.136819 0.096355 0.038 Uiso 1 1 calc R U . . .
N1 N 0.6972(6) 0.3001(4) 0.1691(4) 0.0287(9) Uani 1 1 d . . . . .
C3 C 0.7814(8) 0.3649(5) 0.1054(4) 0.0352(12) Uani 1 1 d . . . . .
H3 H 0.875237 0.342004 0.055886 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7077(8) 0.4649(5) 0.1259(4) 0.0314(11) Uani 1 1 d . . . . .
H2 H 0.738283 0.526207 0.094230 0.038 Uiso 1 1 calc R U . . .
N2 N 0.5765(6) 0.4610(4) 0.2033(3) 0.0257(9) Uani 1 1 d . . . . .
C1 C 0.5732(7) 0.3593(4) 0.2285(4) 0.0243(10) Uani 1 1 d . . . . .
C8 C 0.4410(7) 0.5329(4) 0.2463(4) 0.0244(10) Uani 1 1 d . . . . .
C12 C 0.1851(8) 0.5471(5) 0.3543(4) 0.0299(11) Uani 1 1 d . . . . .
H12 H 0.102241 0.516360 0.399102 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1562(9) 0.6502(5) 0.3361(4) 0.0350(12) Uani 1 1 d . . . . .
H11 H 0.054203 0.689530 0.367018 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2797(9) 0.6960(5) 0.2713(4) 0.0358(12) Uani 1 1 d . . . . .
H10 H 0.264763 0.768093 0.258731 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4232(8) 0.6356(5) 0.2257(4) 0.0306(11) Uani 1 1 d . . . . .
H9 H 0.508076 0.664892 0.180878 0.037 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pt1 Cl1 94.69(11) . . ?
N3 Pt1 C7 163.98(17) . . ?
N3 Pt1 C6 155.90(18) . . ?
C7 Pt1 Cl1 89.24(15) . . ?
C7 Pt1 C6 36.45(19) . . ?
C6 Pt1 Cl1 99.41(15) . . ?
C1 Pt1 Cl1 173.32(14) . . ?
C1 Pt1 N3 78.71(18) . . ?
C1 Pt1 C7 96.8(2) . . ?
C1 Pt1 C6 87.2(2) . . ?
F2 P1 F3 90.1(2) . . ?
F2 P1 F4 90.33(17) . . ?
F2 P1 F6 92.1(3) . . ?
F2 P1 F1 90.30(19) . . ?
F2 P1 F5 178.7(2) . . ?
F3 P1 F4 90.14(16) . . ?
F3 P1 F1 89.58(18) . . ?
F3 P1 F5 88.6(2) . . ?
F4 P1 F1 179.31(18) . . ?
F4 P1 F5 89.95(17) . . ?
F6 P1 F3 177.6(2) . . ?
F6 P1 F4 89.00(18) . . ?
F6 P1 F1 91.25(19) . . ?
F6 P1 F5 89.2(2) . . ?
F1 P1 F5 89.42(18) . . ?
C8 N3 Pt1 114.7(3) . . ?
C12 N3 Pt1 127.7(3) . . ?
C12 N3 C8 117.6(4) . . ?
Pt1 C7 H7A 113.4 . . ?
Pt1 C7 H7B 83.7 . . ?
H7A C7 H7B 120.0 . . ?
C6 C7 Pt1 73.2(3) . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
Pt1 C6 H6 113.2 . . ?
C7 C6 Pt1 70.3(3) . . ?
C7 C6 H6 113.2 . . ?
C7 C6 C5 124.5(5) . . ?
C5 C6 Pt1 115.4(3) . . ?
C5 C6 H6 113.2 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C6 C5 C4 117.1(4) . . ?
H5A C5 H5B 107.3 . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C4 C5 110.2(4) . . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 N1 C4 127.6(4) . . ?
C1 N1 C4 123.0(4) . . ?
C1 N1 C3 109.2(4) . . ?
N1 C3 H3 125.9 . . ?
C2 C3 N1 108.3(4) . . ?
C2 C3 H3 125.9 . . ?
C3 C2 H2 127.0 . . ?
C3 C2 N2 106.0(5) . . ?
N2 C2 H2 127.0 . . ?
C2 N2 C8 132.0(4) . . ?
C1 N2 C2 109.5(4) . . ?
C1 N2 C8 118.1(4) . . ?
N1 C1 Pt1 136.7(4) . . ?
N1 C1 N2 107.0(4) . . ?
N2 C1 Pt1 116.3(3) . . ?
N3 C8 N2 112.0(4) . . ?
N3 C8 C9 123.3(5) . . ?
C9 C8 N2 124.7(4) . . ?
N3 C12 H12 118.8 . . ?
N3 C12 C11 122.5(5) . . ?
C11 C12 H12 118.8 . . ?
C12 C11 H11 120.7 . . ?
C12 C11 C10 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3475(12) . ?
Pt1 N3 2.077(4) . ?
Pt1 C7 2.169(5) . ?
Pt1 C6 2.206(5) . ?
Pt1 C1 1.934(5) . ?
P1 F2 1.580(4) . ?
P1 F3 1.596(3) . ?
P1 F4 1.599(3) . ?
P1 F6 1.584(4) . ?
P1 F1 1.603(3) . ?
P1 F5 1.605(3) . ?
N3 C8 1.355(6) . ?
N3 C12 1.346(6) . ?
C7 H7A 0.9500 . ?
C7 H7B 0.9500 . ?
C7 C6 1.369(7) . ?
C6 H6 1.0000 . ?
C6 C5 1.508(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.514(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 N1 1.465(6) . ?
N1 C3 1.390(7) . ?
N1 C1 1.326(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.335(8) . ?
C2 H2 0.9500 . ?
C2 N2 1.395(6) . ?
N2 C1 1.355(6) . ?
N2 C8 1.399(6) . ?
C8 C9 1.364(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.396(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.375(8) . ?
C9 H9 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 N3 C8 N2 2.4(5) . . . . ?
Pt1 N3 C8 C9 -178.0(4) . . . . ?
Pt1 N3 C12 C11 178.8(4) . . . . ?
Pt1 C7 C6 C5 107.8(5) . . . . ?
Pt1 C6 C5 C4 53.8(5) . . . . ?
N3 C8 C9 C10 -1.0(7) . . . . ?
N3 C12 C11 C10 -0.7(8) . . . . ?
C7 C6 C5 C4 -28.9(7) . . . . ?
C6 C5 C4 N1 -67.0(6) . . . . ?
C5 C4 N1 C3 -137.6(5) . . . . ?
C5 C4 N1 C1 37.3(6) . . . . ?
C4 N1 C3 C2 175.3(4) . . . . ?
C4 N1 C1 Pt1 2.4(7) . . . . ?
C4 N1 C1 N2 -175.5(4) . . . . ?
N1 C3 C2 N2 0.0(6) . . . . ?
C3 N1 C1 Pt1 178.2(4) . . . . ?
C3 N1 C1 N2 0.2(5) . . . . ?
C3 C2 N2 C1 0.1(5) . . . . ?
C3 C2 N2 C8 -172.8(5) . . . . ?
C2 N2 C1 Pt1 -178.6(3) . . . . ?
C2 N2 C1 N1 -0.2(5) . . . . ?
C2 N2 C8 N3 173.7(4) . . . . ?
C2 N2 C8 C9 -5.9(8) . . . . ?
N2 C8 C9 C10 178.5(4) . . . . ?
C1 N1 C3 C2 -0.1(6) . . . . ?
C1 N2 C8 N3 1.2(6) . . . . ?
C1 N2 C8 C9 -178.3(4) . . . . ?
C8 N3 C12 C11 -0.7(7) . . . . ?
C8 N2 C1 Pt1 -4.6(5) . . . . ?
C8 N2 C1 N1 173.9(4) . . . . ?
C12 N3 C8 N2 -178.0(4) . . . . ?
C12 N3 C8 C9 1.5(7) . . . . ?
C12 C11 C10 C9 1.2(7) . . . . ?
C11 C10 C9 C8 -0.4(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.764 0.000 0.500 119.1 0.0 '2 water'
