#------------------------------------------------------------------------------
#$Date: 2019-11-23 19:24:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/52/7125253.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_7125253
loop_
_publ_author_name
'Hattori, Yohei'
'Kusamoto, Tetsuro'
'Sato, Tohru'
'Nishihara, Hiroshi'
_publ_section_title
;
 Synergistic luminescence enhancement of a pyridyl-substituted
 triarylmethyl radical based on fluorine substitution and coordination to
 gold.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13393
_journal_page_last               13396
_journal_paper_doi               10.1039/c6cc07898b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C39 H21 Au Cl7 F2 N O4 P'
_chemical_formula_sum            'C39 H21 Au Cl7 F2 N O4 P'
_chemical_formula_weight         1081.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-07-16 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.822(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.7297(6)
_cell_length_b                   28.9112(15)
_cell_length_c                   15.5735(12)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     3816.7(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30181
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.453
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100.00
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane, hexane'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8723
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0451P)²+13.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                6973
_reflns_number_total             8723
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6cc07898b2.cif
_cod_data_source_block           160105AuFCH2Cl2hexane
_cod_original_cell_volume        3816.7(5)
_cod_database_code               7125253
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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
Au1 Au 0.31490(3) 0.330740(8) 0.389251(15) 0.03362(9) Uani 1.0 4 d .
Cl1 Cl 0.83703(17) 0.32262(5) 0.46074(10) 0.0314(3) Uani 1.0 4 d .
Cl2 Cl 0.3507(3) 0.45667(7) 0.91128(13) 0.0532(5) Uani 1.0 4 d .
Cl3 Cl 0.5063(2) 0.34895(6) 0.81868(13) 0.0478(5) Uani 1.0 4 d .
Cl4 Cl 0.4458(3) 0.52215(8) 0.60019(13) 0.0595(6) Uani 1.0 4 d .
Cl5 Cl 1.0651(3) 0.39610(9) 1.02687(12) 0.0632(6) Uani 1.0 4 d .
Cl6 Cl 0.7567(3) 0.51912(7) 0.79595(17) 0.0690(7) Uani 1.0 4 d .
Cl7 Cl 0.0718(3) 0.61188(8) 0.76834(19) 0.0804(8) Uani 1.0 4 d .
P1 P 0.29108(18) 0.28922(5) 0.26493(10) 0.0262(3) Uani 1.0 4 d .
F1 F 0.7035(5) 0.42208(19) 0.6450(4) 0.0677(15) Uani 1.0 4 d .
F2 F 0.1776(6) 0.41609(19) 0.6670(3) 0.0661(14) Uani 1.0 4 d .
O1 O 0.7443(6) 0.29822(18) 0.5123(3) 0.0441(12) Uani 1.0 4 d .
O2 O 0.7488(6) 0.32433(18) 0.3700(4) 0.0461(13) Uani 1.0 4 d .
O3 O 0.9842(6) 0.29908(18) 0.4674(4) 0.0481(13) Uani 1.0 4 d .
O4 O 0.8673(6) 0.36881(17) 0.4947(4) 0.0473(13) Uani 1.0 4 d .
N1 N 0.3627(7) 0.36957(18) 0.5068(4) 0.0329(12) Uani 1.0 4 d .
C1 C 0.3960(7) 0.2349(2) 0.2868(4) 0.0278(13) Uani 1.0 4 d .
C2 C 0.0922(7) 0.27460(19) 0.2089(4) 0.0267(12) Uani 1.0 4 d .
C3 C 0.5033(8) 0.3677(3) 0.0644(5) 0.0374(15) Uani 1.0 4 d .
C4 C 0.3779(7) 0.3196(2) 0.1860(4) 0.0286(13) Uani 1.0 4 d .
C5 C 0.3592(8) 0.1975(2) 0.2288(4) 0.0319(14) Uani 1.0 4 d .
C6 C 0.4431(8) 0.4212(3) 0.6640(4) 0.0342(14) Uani 1.0 4 d .
C7 C -0.2092(8) 0.2422(3) 0.1284(5) 0.0381(15) Uani 1.0 4 d .
C8 C 0.4918(8) 0.3204(3) 0.0596(5) 0.0351(15) Uani 1.0 4 d .
C9 C 0.4299(7) 0.2959(3) 0.1204(4) 0.0312(13) Uani 1.0 4 d .
C10 C 0.7821(8) 0.3782(3) 0.9173(4) 0.0357(15) Uani 1.0 4 d .
C11 C 0.6296(8) 0.4350(3) 0.8147(4) 0.0327(14) Uani 1.0 4 d .
C12 C 0.6497(7) 0.3908(3) 0.8516(5) 0.0343(14) Uani 1.0 4 d .
C13 C 0.3870(8) 0.3676(3) 0.1889(4) 0.0348(14) Uani 1.0 4 d .
C14 C 0.6159(8) 0.1921(3) 0.3750(5) 0.0362(15) Uani 1.0 4 d .
C15 C 0.4540(8) 0.1576(3) 0.2421(5) 0.0374(15) Uani 1.0 4 d .
C16 C 0.3920(8) 0.4899(2) 0.7542(5) 0.0370(15) Uani 1.0 4 d .
C17 C -0.0192(8) 0.2663(3) 0.2578(5) 0.0328(14) Uani 1.0 4 d .
C18 C 0.4507(8) 0.3912(3) 0.1283(5) 0.0413(16) Uani 1.0 4 d .
C19 C 0.5783(7) 0.1569(3) 0.3168(5) 0.0418(18) Uani 1.0 4 d .
C20 C 0.5232(7) 0.2315(3) 0.3599(4) 0.0334(14) Uani 1.0 4 d .
C21 C 0.2925(8) 0.4061(3) 0.6263(5) 0.0391(16) Uani 1.0 4 d .
C22 C 0.8870(9) 0.4543(3) 0.9089(5) 0.0456(18) Uani 1.0 4 d .
C23 C 0.8986(8) 0.4107(3) 0.9471(5) 0.0414(17) Uani 1.0 4 d .
C24 C -0.1673(8) 0.2504(3) 0.2181(5) 0.0382(15) Uani 1.0 4 d .
C25 C 0.0467(7) 0.2683(3) 0.1172(4) 0.0341(14) Uani 1.0 4 d .
C26 C 0.2521(8) 0.3807(3) 0.5491(4) 0.0355(15) Uani 1.0 4 d .
C27 C -0.1025(8) 0.2521(3) 0.0782(5) 0.0394(16) Uani 1.0 4 d .
C28 C 0.2618(9) 0.5619(3) 0.6921(5) 0.0452(17) Uani 1.0 4 d .
C29 C 0.5528(8) 0.4079(3) 0.6165(5) 0.0399(16) Uani 1.0 4 d .
C30 C 0.3579(9) 0.5241(3) 0.6894(5) 0.0420(16) Uani 1.0 4 d .
C31 C 0.7546(9) 0.4649(3) 0.8446(5) 0.0399(16) Uani 1.0 4 d .
C32 C 0.1936(9) 0.5653(3) 0.7627(6) 0.0487(19) Uani 1.0 4 d .
C33 C 0.2243(9) 0.5335(3) 0.8303(5) 0.0464(18) Uani 1.0 4 d .
C34 C 0.4842(12) 0.4475(3) 0.7480(6) 0.073(4) Uani 1.0 4 d .
C35 C 0.5125(8) 0.3828(3) 0.5398(5) 0.0379(15) Uani 1.0 4 d .
C36 C 0.3224(9) 0.4967(3) 0.8257(5) 0.0415(16) Uani 1.0 4 d .
C37 C 0.5481(15) 0.0061(5) 0.9772(9) 0.085(4) Uiso 1.0 4 d .
C38 C 0.6466(9) 0.0275(3) 0.9150(5) 0.0469(18) Uiso 1.0 4 d .
C39 C 0.449(3) 0.0110(7) 1.0528(13) 0.145(8) Uiso 1.0 4 d .
H3A H 0.5477 0.3842 0.0235 0.0449 Uiso 1.0 4 calc R
H5 H 0.2698 0.1990 0.1801 0.0383 Uiso 1.0 4 calc R
H7 H -0.3100 0.2298 0.1014 0.0457 Uiso 1.0 4 calc R
H8 H 0.5264 0.3043 0.0145 0.0421 Uiso 1.0 4 calc R
H9 H 0.4232 0.2631 0.1172 0.0374 Uiso 1.0 4 calc R
H10 H 0.7918 0.3478 0.9410 0.0428 Uiso 1.0 4 calc R
H13 H 0.3494 0.3842 0.2324 0.0417 Uiso 1.0 4 calc R
H14 H 0.7032 0.1898 0.4247 0.0434 Uiso 1.0 4 calc R
H15 H 0.4339 0.1324 0.2019 0.0448 Uiso 1.0 4 calc R
H17 H 0.0077 0.2717 0.3198 0.0393 Uiso 1.0 4 calc R
H18 H 0.4581 0.4239 0.1310 0.0496 Uiso 1.0 4 calc R
H19 H 0.6413 0.1298 0.3276 0.0501 Uiso 1.0 4 calc R
H20 H 0.5468 0.2566 0.4002 0.0401 Uiso 1.0 4 calc R
H22 H 0.9691 0.4764 0.9268 0.0547 Uiso 1.0 4 calc R
H24 H -0.2416 0.2451 0.2527 0.0458 Uiso 1.0 4 calc R
H25 H 0.1186 0.2751 0.0817 0.0409 Uiso 1.0 4 calc R
H26 H 0.1460 0.3712 0.5263 0.0427 Uiso 1.0 4 calc R
H27 H -0.1323 0.2478 0.0160 0.0473 Uiso 1.0 4 calc R
H28 H 0.2436 0.5847 0.6469 0.0542 Uiso 1.0 4 calc R
H33 H 0.1786 0.5368 0.8795 0.0556 Uiso 1.0 4 calc R
H35 H 0.5914 0.3747 0.5097 0.0455 Uiso 1.0 4 calc R
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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Au Au -2.0133 8.8022
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Au1 N1 174.02(16) yes . .
O1 Cl1 O2 108.7(3) yes . .
O1 Cl1 O3 109.7(3) yes . .
O1 Cl1 O4 109.0(4) yes . .
O2 Cl1 O3 110.3(4) yes . .
O2 Cl1 O4 109.7(3) yes . .
O3 Cl1 O4 109.3(3) yes . .
Au1 P1 C1 111.32(19) yes . .
Au1 P1 C2 115.1(3) yes . .
Au1 P1 C4 111.0(2) yes . .
C1 P1 C2 105.9(3) yes . .
C1 P1 C4 105.8(3) yes . .
C2 P1 C4 107.2(3) yes . .
Au1 N1 C26 122.9(4) yes . .
Au1 N1 C35 117.3(5) yes . .
C26 N1 C35 119.8(6) yes . .
P1 C1 C5 121.5(4) yes . .
P1 C1 C20 119.0(5) yes . .
C5 C1 C20 119.4(6) yes . .
P1 C2 C17 119.7(5) yes . .
P1 C2 C25 122.1(5) yes . .
C17 C2 C25 118.1(6) yes . .
C8 C3 C18 120.0(7) yes . .
P1 C4 C9 121.4(5) yes . .
P1 C4 C13 119.4(5) yes . .
C9 C4 C13 119.2(6) yes . .
C1 C5 C15 120.2(6) yes . .
C21 C6 C29 113.1(6) yes . .
C21 C6 C34 123.0(8) yes . .
C29 C6 C34 123.8(7) yes . .
C24 C7 C27 119.1(6) yes . .
C3 C8 C9 120.4(7) yes . .
C4 C9 C8 119.8(6) yes . .
C12 C10 C23 118.9(7) yes . .
C12 C11 C31 115.0(6) yes . .
C12 C11 C34 121.0(6) yes . .
C31 C11 C34 124.1(7) yes . .
Cl3 C12 C10 116.6(6) yes . .
Cl3 C12 C11 120.6(5) yes . .
C10 C12 C11 122.8(6) yes . .
C4 C13 C18 120.0(7) yes . .
C19 C14 C20 117.9(6) yes . .
C5 C15 C19 116.8(6) yes . .
C30 C16 C34 124.4(7) yes . .
C30 C16 C36 114.6(7) yes . .
C34 C16 C36 120.9(7) yes . .
C2 C17 C24 121.1(6) yes . .
C3 C18 C13 120.6(7) yes . .
C14 C19 C15 124.6(7) yes . .
C1 C20 C14 121.1(6) yes . .
F2 C21 C6 118.4(6) yes . .
F2 C21 C26 117.6(6) yes . .
C6 C21 C26 124.0(7) yes . .
C23 C22 C31 118.6(7) yes . .
Cl5 C23 C10 120.2(6) yes . .
Cl5 C23 C22 119.6(6) yes . .
C10 C23 C22 120.1(6) yes . .
C7 C24 C17 120.6(7) yes . .
C2 C25 C27 120.0(7) yes . .
N1 C26 C21 119.6(6) yes . .
C7 C27 C25 121.0(6) yes . .
C30 C28 C32 117.5(7) yes . .
F1 C29 C6 118.8(6) yes . .
F1 C29 C35 118.4(7) yes . .
C6 C29 C35 122.8(6) yes . .
Cl4 C30 C16 119.7(6) yes . .
Cl4 C30 C28 115.9(6) yes . .
C16 C30 C28 124.3(8) yes . .
Cl6 C31 C11 120.3(5) yes . .
Cl6 C31 C22 115.1(6) yes . .
C11 C31 C22 124.5(7) yes . .
Cl7 C32 C28 118.9(6) yes . .
Cl7 C32 C33 119.4(7) yes . .
C28 C32 C33 121.6(8) yes . .
C32 C33 C36 119.1(8) yes . .
C6 C34 C11 118.7(8) yes . .
C6 C34 C16 117.5(7) yes . .
C11 C34 C16 122.9(7) yes . .
N1 C35 C29 120.6(7) yes . .
Cl2 C36 C16 120.3(5) yes . .
Cl2 C36 C33 116.7(7) yes . .
C16 C36 C33 122.9(7) yes . .
C37 C37 C38 170.7(13) yes 3_657 .
C37 C37 C39 23.5(10) yes 3_657 .
C37 C37 C39 109(3) yes 3_657 3_657
C38 C37 C39 151.5(13) yes . .
C38 C37 C39 75(3) yes . 3_657
C39 C37 C39 132(3) yes . 3_657
C37 C38 C39 25.4(10) yes . 3_657
C37 C39 C37 48(2) yes . 3_657
C37 C39 C38 126.6(15) yes . 3_657
C37 C39 C38 79(3) yes 3_657 3_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Au1 P1 2.2451(16) yes .
Au1 N1 2.102(5) yes .
Cl1 O1 1.452(6) yes .
Cl1 O2 1.440(5) yes .
Cl1 O3 1.436(6) yes .
Cl1 O4 1.438(6) yes .
Cl2 C36 1.739(8) yes .
Cl3 C12 1.729(7) yes .
Cl4 C30 1.741(9) yes .
Cl5 C23 1.724(7) yes .
Cl6 C31 1.743(7) yes .
Cl7 C32 1.732(8) yes .
P1 C1 1.810(7) yes .
P1 C2 1.797(6) yes .
P1 C4 1.816(7) yes .
F1 C29 1.347(8) yes .
F2 C21 1.340(9) yes .
N1 C26 1.332(10) yes .
N1 C35 1.342(9) yes .
C1 C5 1.397(9) yes .
C1 C20 1.391(8) yes .
C2 C17 1.392(10) yes .
C2 C25 1.401(9) yes .
C3 C8 1.372(10) yes .
C3 C18 1.371(11) yes .
C4 C9 1.394(10) yes .
C4 C13 1.391(9) yes .
C5 C15 1.404(9) yes .
C6 C21 1.377(9) yes .
C6 C29 1.397(11) yes .
C6 C34 1.482(11) yes .
C7 C24 1.378(10) yes .
C7 C27 1.381(11) yes .
C8 C9 1.391(10) yes .
C10 C12 1.397(8) yes .
C10 C23 1.380(10) yes .
C11 C12 1.395(10) yes .
C11 C31 1.383(9) yes .
C11 C34 1.480(10) yes .
C13 C18 1.383(11) yes .
C14 C19 1.349(10) yes .
C14 C20 1.385(10) yes .
C15 C19 1.389(9) yes .
C16 C30 1.395(10) yes .
C16 C34 1.482(12) yes .
C16 C36 1.403(11) yes .
C17 C24 1.372(9) yes .
C21 C26 1.381(10) yes .
C22 C23 1.389(11) yes .
C22 C31 1.370(10) yes .
C25 C27 1.380(9) yes .
C28 C30 1.384(11) yes .
C28 C32 1.372(13) yes .
C29 C35 1.370(10) yes .
C32 C33 1.374(11) yes .
C33 C36 1.377(11) yes .
C37 C37 1.27(3) yes 3_657
C37 C38 1.568(18) yes .
C37 C39 1.63(3) yes .
C37 C39 0.68(3) yes 3_657
C38 C39 1.54(3) yes 3_657
