#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:29:06 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/21/7062138.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_7062138
loop_
_publ_author_name
'Maity, Lakshmikanta'
'Barik, Sahadev'
'Kisan, Hemanta K.'
'Jana, Abhimanyu'
'Isab, Anvarhusein A.'
'Dinda, Joydev'
_publ_section_title
;
 ‘Optimized route’ to synthesize isoelectronic and
 isostructural Au(iii)- and Pt(ii)-NHC complexes: synthesis, structure,
 spectral properties, electrochemistry, and molecular docking studies
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              284
_journal_page_last               296
_journal_paper_doi               10.1039/D2NJ03661D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C30 H29 F12 N7 P2 Pt'
_chemical_formula_weight         972.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.347(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3168(16)
_cell_length_b                   20.207(2)
_cell_length_c                   12.3606(14)
_cell_measurement_reflns_used    42953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.747
_cell_measurement_theta_min      7.304
_cell_volume                     3479.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            42953
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.747
_diffrn_reflns_theta_min         7.304
_exptl_absorpt_coefficient_mu    9.320
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_correction_T_min  0.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0382
_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)+(0.0583P)²+14.3473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3187
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03661d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062137--7062138.cif.'
_cod_original_cell_volume        3479.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062138
_shelx_shelxl_version_number     2018/3
_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_min   0.154
_shelx_estimated_absorpt_t_max   0.245
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.250000 0.250000 0.000000 0.02312(12) Uani 1 2 d S . P . .
P1 P 0.87069(7) 0.38392(5) 0.89235(8) 0.0300(2) Uani 1 1 d . . . . .
F1 F 0.8049(2) 0.33928(17) 0.9507(3) 0.0611(9) Uani 1 1 d . . . . .
F2 F 0.7827(2) 0.43364(16) 0.8483(3) 0.0555(8) Uani 1 1 d . . . . .
F3 F 0.8400(2) 0.34002(16) 0.7835(2) 0.0595(8) Uani 1 1 d . . . . .
F4 F 0.95917(19) 0.33643(13) 0.9394(3) 0.0503(7) Uani 1 1 d . . . . .
F5 F 0.9009(3) 0.42894(15) 1.0016(2) 0.0586(8) Uani 1 1 d . . . . .
F6 F 0.9356(2) 0.42863(14) 0.8340(3) 0.0484(7) Uani 1 1 d . . . . .
N1 N 0.0971(2) 0.15361(15) 0.0558(3) 0.0262(7) Uani 1 1 d . . . . .
N2 N 0.2320(2) 0.10880(15) 0.0539(3) 0.0256(7) Uani 1 1 d . . . . .
N3 N 0.3046(2) 0.19069(15) -0.1031(3) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.000000 0.0936(5) 0.750000 0.194(10) Uani 1 2 d S T P . .
C1 C 0.2146(3) -0.0099(2) 0.1129(4) 0.0357(9) Uani 1 1 d . . . . .
H1A H 0.163161 -0.037010 0.130254 0.054 Uiso 1 1 calc R U . . .
H1B H 0.268560 -0.007871 0.178038 0.054 Uiso 1 1 calc R U . . .
H1C H 0.236027 -0.029627 0.050371 0.054 Uiso 1 1 calc R U . . .
C2 C 0.0042(3) 0.0624(2) 0.1079(4) 0.0341(9) Uani 1 1 d . . . . .
H2 H -0.001044 0.017605 0.128870 0.041 Uiso 1 1 calc R U . . .
C3 C -0.0704(3) 0.1041(2) 0.1008(4) 0.0390(10) Uani 1 1 d . . . . .
H3 H -0.128077 0.088711 0.117652 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0632(3) 0.1715(2) 0.0679(4) 0.0368(9) Uani 1 1 d . . . . .
H4 H -0.116992 0.199996 0.061405 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0180(3) 0.1954(2) 0.0459(3) 0.0314(8) Uani 1 1 d . . . . .
H5 H 0.021534 0.240192 0.023927 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0908(3) 0.08588(19) 0.0841(3) 0.0280(8) Uani 1 1 d . . . . .
C7 C 0.1779(3) 0.05823(19) 0.0825(3) 0.0278(8) Uani 1 1 d . . . . .
C8 C 0.3313(3) 0.10445(19) 0.0405(3) 0.0289(8) Uani 1 1 d . . . . .
H8A H 0.353285 0.057892 0.049687 0.035 Uiso 1 1 calc R U . . .
H8B H 0.373861 0.131205 0.098851 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3381(3) 0.12899(19) -0.0718(3) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.3778(3) 0.0903(2) -0.1423(4) 0.0329(9) Uani 1 1 d . . . . .
H10 H 0.402825 0.047823 -0.118807 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3810(3) 0.1133(2) -0.2461(4) 0.0356(9) Uani 1 1 d . . . . .
H11 H 0.408552 0.087197 -0.294662 0.043 Uiso 1 1 calc R U . . .
C12 C 0.3429(3) 0.1755(2) -0.2786(4) 0.0355(9) Uani 1 1 d . . . . .
H12 H 0.342708 0.191987 -0.350693 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3061(3) 0.2125(2) -0.2066(3) 0.0322(9) Uani 1 1 d . . . . .
H13 H 0.280655 0.255047 -0.229386 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1850(3) 0.16756(19) 0.0382(3) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.000000 0.2190(4) 0.750000 0.069(3) Uani 1 2 d S T P . .
H15A H -0.007185 0.235211 0.822389 0.103 Uiso 0.5 1 calc R U P . .
H15B H -0.053511 0.235211 0.691525 0.103 Uiso 0.5 1 calc R U P . .
H15C H 0.060696 0.235211 0.736086 0.103 Uiso 0.5 1 calc R U P . .
C16 C 0.000000 0.1490(4) 0.750000 0.086(4) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
C14 Pt1 C14 180.0 7 . ?
C14 Pt1 N3 94.30(14) 7 . ?
C14 Pt1 N3 85.70(14) . . ?
C14 Pt1 N3 85.71(14) 7 7 ?
C14 Pt1 N3 94.30(14) . 7 ?
N3 Pt1 N3 180.0 . 7 ?
F6 P1 F3 90.58(17) . . ?
F6 P1 F4 90.50(17) . . ?
F3 P1 F4 90.80(18) . . ?
F6 P1 F1 179.68(18) . . ?
F3 P1 F1 89.42(19) . . ?
F4 P1 F1 89.82(17) . . ?
F6 P1 F5 89.28(18) . . ?
F3 P1 F5 179.3(2) . . ?
F4 P1 F5 89.85(17) . . ?
F1 P1 F5 90.7(2) . . ?
F6 P1 F2 89.19(16) . . ?
F3 P1 F2 91.16(19) . . ?
F4 P1 F2 178.02(19) . . ?
F1 P1 F2 90.49(16) . . ?
F5 P1 F2 88.19(18) . . ?
C14 N1 C5 128.7(3) . . ?
C14 N1 C6 110.7(3) . . ?
C5 N1 C6 120.6(3) . . ?
C14 N2 C7 113.3(3) . . ?
C14 N2 C8 119.8(3) . . ?
C7 N2 C8 126.9(3) . . ?
C13 N3 C9 119.0(3) . . ?
C13 N3 Pt1 119.4(3) . . ?
C9 N3 Pt1 121.6(3) . . ?
C3 C2 C6 119.6(4) . . ?
C2 C3 C4 120.4(4) . . ?
C5 C4 C3 121.4(4) . . ?
C4 C5 N1 119.2(4) . . ?
C7 C6 C2 135.0(4) . . ?
C7 C6 N1 106.2(3) . . ?
C2 C6 N1 118.7(4) . . ?
C6 C7 N2 105.6(3) . . ?
C6 C7 C1 129.9(4) . . ?
N2 C7 C1 124.4(4) . . ?
N2 C8 C9 110.8(3) . . ?
N3 C9 C10 120.5(4) . . ?
N3 C9 C8 118.2(3) . . ?
C10 C9 C8 121.3(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 118.6(4) . . ?
C13 C12 C11 119.6(4) . . ?
N3 C13 C12 122.1(4) . . ?
N1 C14 N2 104.1(3) . . ?
N1 C14 Pt1 134.9(3) . . ?
N2 C14 Pt1 121.0(3) . . ?
N4 C16 C15 180.0 . . ?
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 C14 2.017(4) 7 ?
Pt1 C14 2.017(4) . ?
Pt1 N3 2.033(3) . ?
Pt1 N3 2.033(3) 7 ?
P1 F6 1.584(3) . ?
P1 F3 1.586(3) . ?
P1 F4 1.589(3) . ?
P1 F1 1.592(3) . ?
P1 F5 1.603(3) . ?
P1 F2 1.605(3) . ?
N1 C14 1.355(5) . ?
N1 C5 1.395(5) . ?
N1 C6 1.421(5) . ?
N2 C14 1.357(5) . ?
N2 C7 1.377(5) . ?
N2 C8 1.471(5) . ?
N3 C13 1.358(6) . ?
N3 C9 1.359(5) . ?
N4 C16 1.120(13) . ?
C1 C7 1.490(5) . ?
C2 C3 1.347(6) . ?
C2 C6 1.420(6) . ?
C3 C4 1.433(7) . ?
C4 C5 1.342(6) . ?
C6 C7 1.371(6) . ?
C8 C9 1.499(6) . ?
C9 C10 1.385(6) . ?
C10 C11 1.375(7) . ?
C11 C12 1.393(7) . ?
C12 C13 1.359(6) . ?
C15 C16 1.416(12) . ?
