#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:21:38 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236508.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_7236508
loop_
_publ_author_name
'Henwood, Adam F.'
'Webster, James'
'Cordes, David'
'Slawin, Alexandra M. Z.'
'Jacquemin, Denis'
'Zysman-Colman, Eli'
_publ_section_title
;
 Phosphorescent platinum(ii) complexes bearing pentafluorosulfanyl
 substituted cyclometalating ligands
;
_journal_issue                   41
_journal_name_full               'RSC Advances'
_journal_page_first              25566
_journal_paper_doi               10.1039/C7RA03190D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C22 H26 F5 N O2 Pt S'
_chemical_formula_sum            'C22 H26 F5 N O2 Pt S'
_chemical_formula_weight         658.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-02-15
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.385(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.916(4)
_cell_length_b                   6.8394(18)
_cell_length_c                   14.546(5)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      1.70
_cell_volume                     1188.1(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22880
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.798
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.027
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         6.31
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1178P)²+3.9824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1889
_reflns_number_total             2373
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7ra03190d2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7236508
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,-1/2-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
Pt1 Pt 0.10228(6) 0.2500 0.10583(5) 0.0472(3) Uani 1 2 d S TU P
S1 S 0.3168(6) 0.2500 -0.1752(6) 0.104(3) Uani 1 2 d S T P
F1 F 0.2675(10) 0.088(3) -0.2586(9) 0.127(5) Uani 1 1 d . . .
F2 F 0.3749(9) 0.085(3) -0.0969(8) 0.121(5) Uani 1 1 d . . .
F3 F 0.4268(14) 0.2500 -0.2018(13) 0.151(11) Uani 1 2 d S T P
O15 O 0.0835(11) 0.2500 0.2430(9) 0.050(3) Uani 1 2 d S T P
O17 O 0.2692(10) 0.2500 0.1758(11) 0.073(5) Uani 1 2 d S T P
N1 N -0.0617(12) 0.2500 0.0261(13) 0.050(4) Uani 1 2 d S T P
C2 C -0.0923(17) 0.2500 -0.0734(19) 0.063(6) Uani 1 2 d S T P
C3 C -0.202(2) 0.2500 -0.134(2) 0.075(7) Uani 1 2 d S T P
H3 H -0.2229 0.2500 -0.2042 0.090 Uiso 1 2 calc R U P
C4 C -0.282(2) 0.2500 -0.093(3) 0.108(11) Uani 1 2 d S T P
H4 H -0.3591 0.2500 -0.1353 0.129 Uiso 1 2 calc R U P
C5 C -0.251(2) 0.2500 0.006(3) 0.103(10) Uani 1 2 d S T P
H5 H -0.3068 0.2500 0.0345 0.124 Uiso 1 2 calc R U P
C6 C -0.1378(15) 0.2500 0.068(2) 0.066(6) Uani 1 2 d S T P
H6 H -0.1150 0.2500 0.1380 0.079 Uiso 1 2 calc R U P
C7 C 0.0040(15) 0.2500 -0.1070(14) 0.053(4) Uani 1 2 d DS TU P
C8 C 0.1065(12) 0.2500 -0.0263(14) 0.051(3) Uani 1 2 d DS TU P
C9 C 0.2035(15) 0.2500 -0.0469(16) 0.060(5) Uani 1 2 d DS TU P
H9 H 0.2755 0.2500 0.0052 0.072 Uiso 1 2 calc R U P
C10 C 0.1912(17) 0.2500 -0.1489(16) 0.065(6) Uani 1 2 d S T P
C11 C 0.089(2) 0.2500 -0.2235(18) 0.068(6) Uani 1 2 d S T P
H11 H 0.0831 0.2500 -0.2905 0.082 Uiso 1 2 calc R U P
C12 C -0.0059(18) 0.2500 -0.2047(15) 0.057(5) Uani 1 2 d S T P
H12 H -0.0774 0.2500 -0.2575 0.068 Uiso 1 2 calc R U P
C13 C 0.000(2) 0.2500 0.380(2) 0.085(8) Uani 1 2 d S T P
H13A H -0.0293 0.3706 0.3423 0.102 Uiso 0.5 1 calc R U P
H13B H -0.0297 0.1370 0.3359 0.102 Uiso 0.5 1 calc R U P
H13C H -0.0233 0.2423 0.4362 0.102 Uiso 0.5 2 calc R U P
C14 C 0.130(2) 0.2500 0.4178(16) 0.070(6) Uani 1 2 d DS T P
C15 C 0.163(2) 0.2500 0.3252(14) 0.069(6) Uani 1 2 d DS T P
C16 C 0.274(2) 0.2500 0.3394(19) 0.102(12) Uani 1 2 d S T P
H16 H 0.3252 0.2500 0.4067 0.122 Uiso 1 2 calc R U P
C17 C 0.3211(18) 0.2500 0.2695(16) 0.098(11) Uani 1 2 d DS T P
C18 C 0.451(2) 0.2500 0.302(2) 0.17(3) Uani 1 2 d DS T P
C19 C 0.496(2) 0.055(8) 0.361(2) 0.26(3) Uani 1 1 d . . .
H19A H 0.5756 0.0700 0.4021 0.310 Uiso 1 1 calc R U .
H19B H 0.4858 -0.0526 0.3139 0.310 Uiso 1 1 calc R U .
H19C H 0.4543 0.0274 0.4033 0.310 Uiso 1 1 calc R U .
C20 C 0.175(2) 0.063(4) 0.4752(14) 0.103(7) Uani 1 1 d . . .
H20A H 0.1481 -0.0493 0.4306 0.123 Uiso 1 1 calc R U .
H20B H 0.1477 0.0521 0.5296 0.123 Uiso 1 1 calc R U .
H20C H 0.2565 0.0657 0.5026 0.123 Uiso 1 1 calc R U .
C21 C 0.4822(19) 0.2500 0.209(2) 0.141(19) Uani 1 2 d S T P
H21A H 0.5639 0.2500 0.2307 0.170 Uiso 1 2 calc R U P
H21B H 0.4514 0.1330 0.1694 0.170 Uiso 0.5 1 calc R U P
H21C H 0.4514 0.3670 0.1694 0.170 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
C8 Pt1 N1 81.3(7) . .
C8 Pt1 O17 94.1(6) . .
N1 Pt1 O17 175.4(7) . .
C8 Pt1 O15 175.4(6) . .
N1 Pt1 O15 94.1(6) . .
O17 Pt1 O15 90.5(6) . .
F2 S1 F2 91.7(12) 4_565 .
F2 S1 F1 89.6(8) 4_565 4_565
F2 S1 F1 174.2(8) . 4_565
F2 S1 F1 174.2(8) 4_565 .
F2 S1 F1 89.6(8) . .
F1 S1 F1 88.6(12) 4_565 .
F2 S1 F3 87.3(6) 4_565 .
F2 S1 F3 87.3(6) . .
F1 S1 F3 87.1(7) 4_565 .
F1 S1 F3 87.1(7) . .
F2 S1 C10 93.8(7) 4_565 .
F2 S1 C10 93.8(7) . .
F1 S1 C10 91.8(7) 4_565 .
F1 S1 C10 91.8(7) . .
F3 S1 C10 178.4(11) . .
C15 O15 Pt1 124.2(13) . .
C17 O17 Pt1 124.9(14) . .
C6 N1 C2 121.4(18) . .
C6 N1 Pt1 122.6(15) . .
C2 N1 Pt1 116.0(14) . .
N1 C2 C3 121(2) . .
N1 C2 C7 114.1(16) . .
C3 C2 C7 125(2) . .
C2 C3 C4 119(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 120(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
N1 C6 C5 119(3) . .
N1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C12 C7 C8 123.5(19) . .
C12 C7 C2 125.0(17) . .
C8 C7 C2 111.5(17) . .
C9 C8 C7 117.6(18) . .
C9 C8 Pt1 125.3(14) . .
C7 C8 Pt1 117.1(13) . .
C8 C9 C10 117.9(18) . .
C8 C9 H9 121.0 . .
C10 C9 H9 121.0 . .
C11 C10 C9 121(2) . .
C11 C10 S1 121.0(18) . .
C9 C10 S1 117.8(15) . .
C12 C11 C10 121(2) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 118.3(19) . .
C11 C12 H12 120.9 . .
C7 C12 H12 120.9 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C20 C14 C20 115(2) . 4_565
C20 C14 C13 109.2(14) . .
C20 C14 C13 109.2(14) 4_565 .
C20 C14 C15 107.8(12) . .
C20 C14 C15 107.8(12) 4_565 .
C13 C14 C15 108(2) . .
O15 C15 C16 125.3(18) . .
O15 C15 C14 116(2) . .
C16 C15 C14 119(2) . .
C15 C16 C17 129(2) . .
C15 C16 H16 115.7 . .
C17 C16 H16 115.7 . .
O17 C17 C16 126(2) . .
O17 C17 C18 113(2) . .
C16 C17 C18 121(2) . .
C21 C18 C17 110(2) . .
C21 C18 C19 108.1(16) . .
C17 C18 C19 107.2(17) . .
C21 C18 C19 108.1(17) . 4_565
C17 C18 C19 107.2(17) . 4_565
C19 C18 C19 116(4) . 4_565
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C14 C20 H20A 109.5 . .
C14 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C14 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C8 1.944(19) .
Pt1 N1 1.990(15) .
Pt1 O17 2.003(12) .
Pt1 O15 2.100(11) .
S1 F2 1.577(16) 4_565
S1 F2 1.577(16) .
S1 F1 1.587(15) 4_565
S1 F1 1.587(15) .
S1 F3 1.608(16) .
S1 C10 1.80(2) .
O15 C15 1.24(3) .
O17 C17 1.27(3) .
N1 C6 1.34(3) .
N1 C2 1.35(3) .
C2 C3 1.35(3) .
C2 C7 1.50(3) .
C3 C4 1.38(4) .
C3 H3 0.9500 .
C4 C5 1.35(5) .
C4 H4 0.9500 .
C5 C6 1.40(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.38(3) .
C7 C8 1.395(17) .
C8 C9 1.394(17) .
C9 C10 1.43(3) .
C9 H9 0.9500 .
C10 C11 1.36(3) .
C11 C12 1.35(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.56(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C20 1.52(3) .
C14 C20 1.52(3) 4_565
C14 C15 1.558(18) .
C15 C16 1.37(3) .
C16 C17 1.37(3) .
C16 H16 0.9500 .
C17 C18 1.558(19) .
C18 C21 1.54(4) .
C18 C19 1.57(4) .
C18 C19 1.57(4) 4_565
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
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_4
C6 N1 C2 C3 0.000(2) . .
Pt1 N1 C2 C3 180.000(2) . .
C6 N1 C2 C7 180.000(1) . .
Pt1 N1 C2 C7 0.000(1) . .
N1 C2 C3 C4 0.000(2) . .
C7 C2 C3 C4 180.000(1) . .
C2 C3 C4 C5 0.000(2) . .
C3 C4 C5 C6 0.000(2) . .
C2 N1 C6 C5 0.000(2) . .
Pt1 N1 C6 C5 180.000(1) . .
C4 C5 C6 N1 0.000(1) . .
N1 C2 C7 C12 180.000(2) . .
C3 C2 C7 C12 0.000(2) . .
N1 C2 C7 C8 0.000(1) . .
C3 C2 C7 C8 180.000(1) . .
C12 C7 C8 C9 0.000(2) . .
C2 C7 C8 C9 180.000(1) . .
C12 C7 C8 Pt1 180.000(2) . .
C2 C7 C8 Pt1 0.000(1) . .
C7 C8 C9 C10 0.000(2) . .
Pt1 C8 C9 C10 180.000(2) . .
C8 C9 C10 C11 0.000(2) . .
C8 C9 C10 S1 180.000(1) . .
F2 S1 C10 C11 134.0(6) 4_565 .
F2 S1 C10 C11 -134.0(6) . .
F1 S1 C10 C11 44.3(6) 4_565 .
F1 S1 C10 C11 -44.3(6) . .
F2 S1 C10 C9 -46.0(6) 4_565 .
F2 S1 C10 C9 46.0(6) . .
F1 S1 C10 C9 -135.7(6) 4_565 .
F1 S1 C10 C9 135.7(6) . .
C9 C10 C11 C12 0.000(3) . .
S1 C10 C11 C12 180.000(2) . .
C10 C11 C12 C7 0.000(3) . .
C8 C7 C12 C11 0.000(3) . .
C2 C7 C12 C11 180.000(2) . .
Pt1 O15 C15 C16 0.000(6) . .
Pt1 O15 C15 C14 180.000(4) . .
C20 C14 C15 O15 117.6(16) . .
C20 C14 C15 O15 -117.6(16) 4_565 .
C13 C14 C15 O15 0.000(5) . .
C20 C14 C15 C16 -62.4(16) . .
C20 C14 C15 C16 62.4(16) 4_565 .
C13 C14 C15 C16 180.000(5) . .
O15 C15 C16 C17 0.000(7) . .
C14 C15 C16 C17 180.000(5) . .
Pt1 O17 C17 C16 0.000(5) . .
Pt1 O17 C17 C18 180.000(3) . .
C15 C16 C17 O17 0.000(6) . .
C15 C16 C17 C18 180.000(6) . .
O17 C17 C18 C21 0.000(3) . .
C16 C17 C18 C21 180.000(3) . .
O17 C17 C18 C19 -118(2) . .
C16 C17 C18 C19 62(2) . .
O17 C17 C18 C19 118(2) . 4_565
C16 C17 C18 C19 -62(2) . 4_565
