#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:02:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346545.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_4346545
loop_
_publ_author_name
'Fuertes, Sara'
'Chueca, Andrés J'
'Sicilia, Violeta'
_publ_section_title
;
 Exploring the Transphobia Effect on Heteroleptic NHC Cycloplatinated
 Complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9885
_journal_page_last               9895
_journal_paper_doi               10.1021/acs.inorgchem.5b01655
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '(C37 H32 F6 N3 P3 Pt), (C H2 Cl2)'
_chemical_formula_sum            'C38 H34 Cl2 F6 N3 P3 Pt'
_chemical_formula_weight         1005.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.470(5)
_cell_angle_beta                 108.302(5)
_cell_angle_gamma                96.727(5)
_cell_formula_units_Z            2
_cell_length_a                   10.450(5)
_cell_length_b                   13.925(5)
_cell_length_c                   14.213(5)
_cell_measurement_reflns_used    20279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1840
_cell_measurement_theta_min      4.3150
_cell_volume                     1897.0(13)
_computing_cell_refinement
;
'Sat May 30 06:56:38 2015'
;
_computing_data_collection
;
'Sat May 30 06:56:38 2015'
;
_computing_data_reduction
;
'Sat May 30 06:56:38 2015'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41123
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         4.27
_exptl_absorpt_coefficient_mu    4.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.241
_refine_diff_density_min         -2.861
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+7.5077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                8503
_reflns_number_total             9197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01655_si_002.cif
_cod_data_source_block           compound12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4346545
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.995805(15) 0.195678(11) 0.848473(11) 0.01802(6) Uani 1 1 d . . .
P2 P 0.87673(12) 0.17393(8) 0.67573(8) 0.0208(2) Uani 1 1 d . . .
P1 P 1.16281(11) 0.28669(8) 0.81245(8) 0.0179(2) Uani 1 1 d . . .
P3 P 1.28525(13) -0.13367(9) 0.74399(10) 0.0285(3) Uani 1 1 d . . .
F4 F 1.3886(4) -0.0520(3) 0.8405(3) 0.0489(9) Uani 1 1 d . . .
C32 C 1.0232(6) 0.5453(4) 0.8607(5) 0.0373(12) Uani 1 1 d . . .
H32 H 0.9611 0.5684 0.8899 0.045 Uiso 1 1 calc R . .
C41 C 0.9073(5) -0.0200(3) 0.6358(4) 0.0263(9) Uani 1 1 d . . .
H41 H 0.9915 0.0040 0.6878 0.032 Uiso 1 1 calc R . .
C20 C 1.3414(4) 0.2837(3) 0.8780(3) 0.0195(8) Uani 1 1 d . . .
C1 C 0.8633(4) 0.1071(3) 0.8917(3) 0.0206(8) Uani 1 1 d . . .
C21 C 1.4453(5) 0.3672(3) 0.9169(4) 0.0265(9) Uani 1 1 d . . .
H21 H 1.4250 0.4294 0.9102 0.032 Uiso 1 1 calc R . .
C34 C 1.1806(5) 0.5718(4) 0.7726(4) 0.0332(11) Uani 1 1 d . . .
H34 H 1.2253 0.6130 0.7434 0.040 Uiso 1 1 calc R . .
N1 N 0.9155(4) 0.1005(3) 0.9915(3) 0.0212(7) Uani 1 1 d . . .
N2 N 0.7419(4) 0.0444(3) 0.8542(3) 0.0257(8) Uani 1 1 d . . .
C43 C 0.7432(5) -0.1567(4) 0.5129(4) 0.0285(10) Uani 1 1 d . . .
H43 H 0.7164 -0.2244 0.4832 0.034 Uiso 1 1 calc R . .
F3 F 1.3064(7) -0.0678(4) 0.6714(4) 0.0985(19) Uani 1 1 d . . .
C53 C 0.5354(6) 0.3570(4) 0.6042(5) 0.0419(13) Uani 1 1 d . . .
H53 H 0.4704 0.3977 0.5911 0.050 Uiso 1 1 calc R . .
C40 C 0.8196(5) 0.0454(3) 0.6045(3) 0.0238(9) Uani 1 1 d . . .
C6 C 1.1030(4) 0.2195(3) 1.0037(3) 0.0180(8) Uani 1 1 d . . .
C8 C 1.2838(5) 0.2883(3) 1.1675(3) 0.0250(9) Uani 1 1 d . . .
C9 C 1.2226(5) 0.2260(4) 1.2139(4) 0.0296(10) Uani 1 1 d . . .
H9 H 1.2643 0.2270 1.2824 0.035 Uiso 1 1 calc R . .
F6 F 1.1825(5) -0.2156(4) 0.6497(3) 0.0877(17) Uani 1 1 d . . .
C10 C 1.0981(5) 0.1621(4) 1.1567(3) 0.0264(9) Uani 1 1 d . . .
H10 H 1.0540 0.1211 1.1864 0.032 Uiso 1 1 calc R . .
C16 C 1.1402(5) 0.2356(3) 0.6786(3) 0.0228(8) Uani 1 1 d . . .
H16A H 1.1994 0.2783 0.6563 0.027 Uiso 1 1 calc R . .
H16B H 1.1640 0.1700 0.6706 0.027 Uiso 1 1 calc R . .
C42 C 0.8693(5) -0.1209(4) 0.5895(4) 0.0285(10) Uani 1 1 d . . .
H42 H 0.9282 -0.1642 0.6099 0.034 Uiso 1 1 calc R . .
C24 C 1.5062(5) 0.1820(4) 0.9375(4) 0.0310(10) Uani 1 1 d . . .
H24 H 1.5267 0.1199 0.9447 0.037 Uiso 1 1 calc R . .
C44 C 0.6571(5) -0.0922(4) 0.4802(4) 0.0306(10) Uani 1 1 d . . .
H44 H 0.5733 -0.1167 0.4280 0.037 Uiso 1 1 calc R . .
F2 F 1.1663(5) -0.0774(6) 0.7593(3) 0.104(2) Uani 1 1 d . . .
C52 C 0.5792(6) 0.3132(4) 0.5265(4) 0.0364(12) Uani 1 1 d . . .
H52 H 0.5414 0.3231 0.4612 0.044 Uiso 1 1 calc R . .
N3 N 1.5068(5) 0.4162(4) 1.2746(4) 0.0394(10) Uani 1 1 d . . .
C55 C 0.6876(5) 0.2816(4) 0.7209(4) 0.0319(10) Uani 1 1 d . . .
H55 H 0.7233 0.2708 0.7860 0.038 Uiso 1 1 calc R . .
C11 C 1.4097(5) 0.3590(4) 1.2275(4) 0.0293(10) Uani 1 1 d . . .
C25 C 1.3730(5) 0.1903(3) 0.8883(4) 0.0263(9) Uani 1 1 d . . .
H25 H 1.3042 0.1340 0.8619 0.032 Uiso 1 1 calc R . .
F1 F 1.4069(6) -0.1801(6) 0.7297(5) 0.142(4) Uani 1 1 d . . .
C3 C 0.8255(5) 0.0344(3) 1.0141(4) 0.0266(9) Uani 1 1 d . . .
H3 H 0.8378 0.0176 1.0764 0.032 Uiso 1 1 calc R . .
C50 C 0.7337(5) 0.2391(3) 0.6440(3) 0.0250(9) Uani 1 1 d . . .
C4 C 0.6425(5) 0.0252(5) 0.7522(4) 0.0386(12) Uani 1 1 d . . .
H4A H 0.6545 0.0813 0.7232 0.058 Uiso 1 1 calc R . .
H4B H 0.5515 0.0144 0.7551 0.058 Uiso 1 1 calc R . .
H4C H 0.6554 -0.0328 0.7107 0.058 Uiso 1 1 calc R . .
C5 C 1.0419(5) 0.1616(3) 1.0540(3) 0.0224(8) Uani 1 1 d . . .
C15 C 0.9907(5) 0.2292(3) 0.6151(3) 0.0251(9) Uani 1 1 d . . .
H15A H 0.9711 0.1887 0.5472 0.030 Uiso 1 1 calc R . .
H15B H 0.9738 0.2952 0.6089 0.030 Uiso 1 1 calc R . .
C45 C 0.6949(5) 0.0091(4) 0.5250(3) 0.0277(9) Uani 1 1 d . . .
H45 H 0.6373 0.0524 0.5021 0.033 Uiso 1 1 calc R . .
C30 C 1.1425(4) 0.4148(3) 0.8180(3) 0.0212(8) Uani 1 1 d . . .
C23 C 1.6103(5) 0.2652(4) 0.9764(4) 0.0302(10) Uani 1 1 d . . .
H23 H 1.7001 0.2590 1.0093 0.036 Uiso 1 1 calc R . .
C35 C 1.2074(5) 0.4765(3) 0.7730(3) 0.0254(9) Uani 1 1 d . . .
H35 H 1.2689 0.4537 0.7431 0.030 Uiso 1 1 calc R . .
C51 C 0.6785(5) 0.2552(4) 0.5461(4) 0.0290(10) Uani 1 1 d . . .
H51 H 0.7086 0.2268 0.4944 0.035 Uiso 1 1 calc R . .
C22 C 1.5795(5) 0.3581(4) 0.9659(4) 0.0313(10) Uani 1 1 d . . .
H22 H 1.6489 0.4141 0.9916 0.038 Uiso 1 1 calc R . .
C7 C 1.2247(5) 0.2849(3) 1.0637(3) 0.0235(9) Uani 1 1 d . . .
H7 H 1.2674 0.3271 1.0342 0.028 Uiso 1 1 calc R . .
C31 C 1.0505(5) 0.4496(3) 0.8630(4) 0.0273(9) Uani 1 1 d . . .
H31 H 1.0078 0.4095 0.8943 0.033 Uiso 1 1 calc R . .
C2 C 0.7178(5) -0.0004(3) 0.9283(4) 0.0275(9) Uani 1 1 d . . .
H2 H 0.6405 -0.0463 0.9197 0.033 Uiso 1 1 calc R . .
C54 C 0.5878(6) 0.3404(4) 0.6999(4) 0.0403(13) Uani 1 1 d . . .
H54 H 0.5565 0.3686 0.7511 0.048 Uiso 1 1 calc R . .
C33 C 1.0877(6) 0.6056(4) 0.8156(4) 0.0364(12) Uani 1 1 d . . .
H33 H 1.0687 0.6690 0.8141 0.044 Uiso 1 1 calc R . .
F5 F 1.2633(9) -0.1959(4) 0.8202(4) 0.133(3) Uani 1 1 d . . .
Cl1 Cl 0.2840(12) 0.4479(6) 0.4019(11) 0.172(4) Uani 0.70 1 d PD A 1
Cl2 Cl 0.0865(5) 0.3940(3) 0.4809(3) 0.1101(13) Uani 0.70 1 d PD A 1
C90 C 0.190(3) 0.4985(6) 0.475(2) 0.198(14) Uani 0.70 1 d PD A 1
H20A H 0.2505 0.5350 0.5419 0.238 Uiso 0.70 1 calc PR A 1
H20B H 0.1356 0.5424 0.4415 0.238 Uiso 0.70 1 calc PR A 1
Cl2B Cl 0.0600(11) 0.5085(8) 0.4842(8) 0.1101(13) Uani 0.30 1 d PD . 2
C90B C 0.076(3) 0.4022(19) 0.405(3) 0.198(14) Uani 0.30 1 d PD B 2
H90A H 0.0462 0.3425 0.4240 0.238 Uiso 0.30 1 calc PR B 2
H90B H 0.0231 0.3979 0.3341 0.238 Uiso 0.30 1 calc PR B 2
Cl1B Cl 0.252(3) 0.418(2) 0.424(3) 0.172(4) Uani 0.30 1 d PD B 2
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'
N N 0.0061 0.0033 '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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 C6 79.05(17) .
C1 Pt1 P1 173.27(12) .
C6 Pt1 P1 96.00(12) .
C1 Pt1 P2 101.91(13) .
C6 Pt1 P2 178.39(11) .
P1 Pt1 P2 83.15(5) .
C50 P2 C40 108.8(2) .
C50 P2 C15 102.3(2) .
C40 P2 C15 104.4(2) .
C50 P2 Pt1 115.59(15) .
C40 P2 Pt1 114.94(15) .
C15 P2 Pt1 109.49(15) .
C20 P1 C30 109.1(2) .
C20 P1 C16 102.8(2) .
C30 P1 C16 104.5(2) .
C20 P1 Pt1 119.40(14) .
C30 P1 Pt1 112.60(15) .
C16 P1 Pt1 106.92(15) .
F1 P3 F3 87.2(5) .
F1 P3 F5 94.5(5) .
F3 P3 F5 177.5(4) .
F1 P3 F6 90.0(3) .
F3 P3 F6 90.1(3) .
F5 P3 F6 91.7(3) .
F1 P3 F4 90.1(2) .
F3 P3 F4 90.9(3) .
F5 P3 F4 87.3(2) .
F6 P3 F4 179.0(3) .
F1 P3 F2 175.5(4) .
F3 P3 F2 89.4(4) .
F5 P3 F2 88.7(4) .
F6 P3 F2 93.0(3) .
F4 P3 F2 87.0(2) .
C33 C32 C31 120.5(5) .
C42 C41 C40 120.3(4) .
C21 C20 C25 119.5(4) .
C21 C20 P1 124.0(3) .
C25 C20 P1 116.5(3) .
N2 C1 N1 104.2(4) .
N2 C1 Pt1 141.9(3) .
N1 C1 Pt1 113.7(3) .
C22 C21 C20 120.2(4) .
C33 C34 C35 120.2(5) .
C1 N1 C3 111.0(4) .
C1 N1 C5 118.2(4) .
C3 N1 C5 130.8(4) .
C1 N2 C2 111.0(4) .
C1 N2 C4 127.0(4) .
C2 N2 C4 122.0(4) .
C44 C43 C42 120.3(4) .
C54 C53 C52 120.2(5) .
C45 C40 C41 119.5(4) .
C45 C40 P2 124.4(4) .
C41 C40 P2 116.0(3) .
C7 C6 C5 116.2(4) .
C7 C6 Pt1 129.4(3) .
C5 C6 Pt1 114.4(3) .
C9 C8 C7 120.9(4) .
C9 C8 C11 119.9(4) .
C7 C8 C11 119.2(4) .
C10 C9 C8 119.4(4) .
C9 C10 C5 118.0(4) .
C15 C16 P1 108.1(3) .
C41 C42 C43 119.7(5) .
C23 C24 C25 120.7(4) .
C45 C44 C43 120.5(4) .
C51 C52 C53 120.2(5) .
C50 C55 C54 119.7(5) .
N3 C11 C8 178.4(5) .
C24 C25 C20 119.9(4) .
C2 C3 N1 106.1(4) .
C55 C50 C51 119.7(4) .
C55 C50 P2 119.1(4) .
C51 C50 P2 120.9(4) .
C10 C5 C6 124.3(4) .
C10 C5 N1 121.5(4) .
C6 C5 N1 114.2(4) .
C16 C15 P2 110.2(3) .
C44 C45 C40 119.6(4) .
C31 C30 C35 119.5(4) .
C31 C30 P1 117.9(3) .
C35 C30 P1 122.4(3) .
C24 C23 C22 119.6(4) .
C34 C35 C30 120.3(5) .
C52 C51 C50 119.9(5) .
C21 C22 C23 120.1(4) .
C6 C7 C8 121.1(4) .
C30 C31 C32 119.5(5) .
C3 C2 N2 107.8(4) .
C53 C54 C55 120.4(5) .
C32 C33 C34 120.0(4) .
Cl2 C90 Cl1 103.2(4) .
Cl2B Cl2B C90B 112.5(13) 2_566
Cl1B C90B Cl2B 104.2(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.055(4) .
Pt1 C6 2.080(4) .
Pt1 P1 2.2787(13) .
Pt1 P2 2.3218(13) .
P2 C50 1.818(5) .
P2 C40 1.816(5) .
P2 C15 1.851(5) .
P1 C20 1.814(4) .
P1 C30 1.811(4) .
P1 C16 1.836(4) .
P3 F1 1.544(5) .
P3 F3 1.547(4) .
P3 F5 1.559(5) .
P3 F6 1.583(4) .
P3 F4 1.599(4) .
P3 F2 1.595(5) .
C32 C33 1.381(8) .
C32 C31 1.399(7) .
C41 C42 1.390(7) .
C41 C40 1.398(6) .
C20 C21 1.390(6) .
C20 C25 1.401(6) .
C1 N2 1.343(6) .
C1 N1 1.376(6) .
C21 C22 1.389(7) .
C34 C33 1.383(8) .
C34 C35 1.388(7) .
N1 C3 1.388(6) .
N1 C5 1.408(6) .
N2 C2 1.390(6) .
N2 C4 1.449(6) .
C43 C44 1.381(7) .
C43 C42 1.385(7) .
C53 C54 1.371(9) .
C53 C52 1.393(8) .
C40 C45 1.394(6) .
C6 C7 1.393(6) .
C6 C5 1.394(6) .
C8 C9 1.393(7) .
C8 C7 1.399(6) .
C8 C11 1.455(7) .
C9 C10 1.395(7) .
C10 C5 1.391(6) .
C16 C15 1.522(6) .
C24 C23 1.388(7) .
C24 C25 1.377(7) .
C44 C45 1.392(7) .
C52 C51 1.380(7) .
N3 C11 1.141(7) .
C55 C50 1.393(7) .
C55 C54 1.393(7) .
C3 C2 1.335(7) .
C50 C51 1.399(6) .
C30 C31 1.396(6) .
C30 C35 1.394(6) .
C23 C22 1.391(7) .
Cl1 C90 1.747(5) .
Cl2 C90 1.743(5) .
Cl2B Cl2B 1.47(2) 2_566
Cl2B C90B 1.751(5) .
C90B Cl1B 1.746(5) .
