#------------------------------------------------------------------------------
#$Date: 2019-11-25 22:40:48 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/18/4131888.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_4131888
loop_
_publ_author_name
'Jin, Mingoo'
'Sumitani, Toshiki'
'Sato, Hiroyasu'
'Seki, Tomohiro'
'Ito, Hajime'
_publ_section_title
;
 Mechanical-Stimulation-Triggered and Solvent-Vapor-Induced Reverse
 Single-Crystal-to-Single-Crystal Phase Transitions with Alterations of
 the Luminescence Color.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2875
_journal_page_last               2879
_journal_paper_doi               10.1021/jacs.7b12455
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C24 H15 Au F3 N'
_chemical_formula_sum            'C24 H15 Au F3 N'
_chemical_formula_weight         571.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.876(2)
_cell_angle_beta                 81.512(2)
_cell_angle_gamma                82.835(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7329(2)
_cell_length_b                   9.2722(2)
_cell_length_c                   11.9521(3)
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.43
_cell_volume                     949.55(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 5.0rc6'
_computing_publication_material  'CrystalStructure 5.0rc6 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13475
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.301
_diffrn_reflns_theta_min         2.726
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.812
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544.00
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0173P)²+1.3589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4244
_reflns_number_total             4451
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b12455_si_002.cif
_cod_data_source_block           3Oscsc
_cod_database_code               4131888
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
Au1 Au 0.49414(2) 0.58872(2) 0.88263(2) 0.01614(4) Uani 1 1 d . .
F1 F 1.0781(3) 0.6887(3) 0.6826(2) 0.0536(7) Uani 1 1 d . .
N1 N 0.2236(3) 0.4194(3) 0.8340(2) 0.0195(5) Uani 1 1 d . .
F3 F 1.1724(2) 0.8251(3) 0.7846(3) 0.0615(8) Uani 1 1 d . .
C8 C 0.3270(3) 0.4746(3) 0.8540(2) 0.0199(6) Uani 1 1 d . .
F2 F 1.0362(3) 0.9193(3) 0.6640(3) 0.0766(11) Uani 1 1 d . .
C1 C 0.6573(3) 0.7221(3) 0.8991(2) 0.0173(5) Uani 1 1 d . .
C6 C 0.6342(3) 0.8303(3) 0.9810(2) 0.0212(6) Uani 1 1 d . .
H6 H 0.543120 0.836122 1.035782 0.025 Uiso 1 1 calc R U
C13 C -0.1681(3) 0.3082(3) 0.8680(3) 0.0231(6) Uani 1 1 d . .
H13 H -0.254941 0.301945 0.925329 0.028 Uiso 1 1 calc R U
C18 C 0.4853(4) 0.3257(4) 0.4343(3) 0.0246(6) Uani 1 1 d . .
H18 H 0.571779 0.328012 0.376078 0.030 Uiso 1 1 calc R U
C16 C 0.2233(4) 0.4167(3) 0.5175(3) 0.0233(6) Uani 1 1 d . .
H16 H 0.132079 0.483176 0.513598 0.028 Uiso 1 1 calc R U
C2 C 0.7943(3) 0.7160(3) 0.8213(2) 0.0184(6) Uani 1 1 d . .
H2 H 0.814547 0.643693 0.765002 0.022 Uiso 1 1 calc R U
C23 C 0.3777(3) 0.1163(3) 0.7035(2) 0.0194(6) Uani 1 1 d . .
H23 H 0.292652 0.112405 0.762669 0.023 Uiso 1 1 calc R U
C17 C 0.3520(4) 0.4182(4) 0.4293(3) 0.0269(7) Uani 1 1 d . .
H17 H 0.344998 0.483709 0.366760 0.032 Uiso 1 1 calc R U
C9 C 0.0923(3) 0.3617(3) 0.8085(3) 0.0198(6) Uani 1 1 d . .
C5 C 0.7407(4) 0.9295(3) 0.9843(3) 0.0234(6) Uani 1 1 d . .
H5 H 0.721037 1.002010 1.040528 0.028 Uiso 1 1 calc R U
C15 C 0.2281(3) 0.3220(3) 0.6075(2) 0.0200(6) Uani 1 1 d . .
C14 C -0.0336(3) 0.3551(3) 0.8941(3) 0.0206(6) Uani 1 1 d . .
H14 H -0.027167 0.382259 0.968977 0.025 Uiso 1 1 calc R U
C19 C 0.4943(3) 0.2264(4) 0.5267(2) 0.0219(6) Uani 1 1 d . .
C10 C 0.0900(3) 0.3207(3) 0.6964(3) 0.0217(6) Uani 1 1 d . .
C24 C 0.3653(3) 0.2228(3) 0.6145(2) 0.0195(6) Uani 1 1 d . .
C3 C 0.9017(3) 0.8149(3) 0.8252(3) 0.0200(6) Uani 1 1 d . .
C7 C 1.0445(4) 0.8110(4) 0.7391(3) 0.0266(7) Uani 1 1 d . .
C4 C 0.8752(4) 0.9231(3) 0.9063(3) 0.0233(6) Uani 1 1 d . .
H4 H 0.947856 0.990880 0.907801 0.028 Uiso 1 1 calc R U
C20 C 0.6281(4) 0.1245(4) 0.5326(3) 0.0243(6) Uani 1 1 d . .
H20 H 0.715141 0.126160 0.474729 0.029 Uiso 1 1 calc R U
C11 C -0.0486(4) 0.2762(4) 0.6734(3) 0.0266(7) Uani 1 1 d . .
H11 H -0.056206 0.249257 0.598631 0.032 Uiso 1 1 calc R U
C22 C 0.5088(4) 0.0204(4) 0.7052(3) 0.0257(7) Uani 1 1 d . .
H22 H 0.514283 -0.049424 0.765189 0.031 Uiso 1 1 calc R U
C21 C 0.6362(4) 0.0243(4) 0.6184(3) 0.0279(7) Uani 1 1 d . .
H21 H 0.727514 -0.042776 0.619696 0.033 Uiso 1 1 calc R U
C12 C -0.1762(4) 0.2704(4) 0.7578(3) 0.0290(7) Uani 1 1 d . .
H12 H -0.269618 0.240196 0.739832 0.035 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
_atom_type_scat_dispersion_source
C C 0.0030 0.0020 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
H H 0.0000 0.0000 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
Au Au -2.0130 8.8020 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
F F 0.0170 0.0100 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
N N 0.0060 0.0030 'International Tables Vol.C Table 6.1.1.4.'
'International Tables Vol.C Table 4.2.6.8.'
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_3
C8 Au1 C1 173.64(12) .
C8 Au1 Au1 88.04(9) 2_667
C1 Au1 Au1 97.96(8) 2_667
C8 N1 C9 176.0(3) .
N1 C8 Au1 174.1(3) .
C2 C1 C6 117.0(3) .
C2 C1 Au1 120.0(2) .
C6 C1 Au1 122.8(2) .
C5 C6 C1 122.0(3) .
C5 C6 H6 119.0 .
C1 C6 H6 119.0 .
C14 C13 C12 119.9(3) .
C14 C13 H13 120.0 .
C12 C13 H13 120.0 .
C17 C18 C19 119.7(3) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C15 C16 C17 121.4(3) .
C15 C16 H16 119.3 .
C17 C16 H16 119.3 .
C3 C2 C1 120.9(3) .
C3 C2 H2 119.5 .
C1 C2 H2 119.5 .
C22 C23 C24 121.4(3) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C18 C17 C16 120.3(3) .
C18 C17 H17 119.9 .
C16 C17 H17 119.9 .
C14 C9 N1 118.1(3) .
C14 C9 C10 123.0(3) .
N1 C9 C10 118.7(3) .
C4 C5 C6 120.3(3) .
C4 C5 H5 119.8 .
C6 C5 H5 119.8 .
C16 C15 C24 119.7(3) .
C16 C15 C10 120.0(3) .
C24 C15 C10 120.3(3) .
C13 C14 C9 118.7(3) .
C13 C14 H14 120.7 .
C9 C14 H14 120.7 .
C18 C19 C20 121.4(3) .
C18 C19 C24 120.5(3) .
C20 C19 C24 118.1(3) .
C11 C10 C9 116.4(3) .
C11 C10 C15 121.4(3) .
C9 C10 C15 122.2(3) .
C19 C24 C15 118.5(3) .
C19 C24 C23 118.3(3) .
C15 C24 C23 123.2(3) .
C4 C3 C2 121.1(3) .
C4 C3 C7 118.4(3) .
C2 C3 C7 120.5(3) .
F1 C7 F2 107.5(3) .
F1 C7 F3 105.0(3) .
F2 C7 F3 104.3(3) .
F1 C7 C3 113.9(3) .
F2 C7 C3 112.7(3) .
F3 C7 C3 112.7(3) .
C5 C4 C3 118.6(3) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
C21 C20 C19 122.2(3) .
C21 C20 H20 118.9 .
C19 C20 H20 118.9 .
C10 C11 C12 121.3(3) .
C10 C11 H11 119.4 .
C12 C11 H11 119.4 .
C23 C22 C21 120.2(3) .
C23 C22 H22 119.9 .
C21 C22 H22 119.9 .
C20 C21 C22 119.8(3) .
C20 C21 H21 120.1 .
C22 C21 H21 120.1 .
C13 C12 C11 120.6(3) .
C13 C12 H12 119.7 .
C11 C12 H12 119.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C8 1.981(3) .
Au1 C1 2.034(3) .
Au1 Au1 3.2078(2) 2_667
F1 C7 1.320(4) .
N1 C8 1.150(4) .
N1 C9 1.401(4) .
F3 C7 1.334(4) .
F2 C7 1.324(4) .
C1 C2 1.399(4) .
C1 C6 1.403(4) .
C6 C5 1.393(4) .
C6 H6 0.9500 .
C13 C14 1.383(4) .
C13 C12 1.390(5) .
C13 H13 0.9500 .
C18 C17 1.364(5) .
C18 C19 1.416(5) .
C18 H18 0.9500 .
C16 C15 1.366(5) .
C16 C17 1.423(5) .
C16 H16 0.9500 .
C2 C3 1.398(4) .
C2 H2 0.9500 .
C23 C22 1.361(4) .
C23 C24 1.431(4) .
C23 H23 0.9500 .
C17 H17 0.9500 .
C9 C14 1.393(4) .
C9 C10 1.409(4) .
C5 C4 1.384(4) .
C5 H5 0.9500 .
C15 C24 1.427(4) .
C15 C10 1.487(4) .
C14 H14 0.9500 .
C19 C20 1.417(5) .
C19 C24 1.425(4) .
C10 C11 1.394(4) .
C3 C4 1.395(4) .
C3 C7 1.493(4) .
C4 H4 0.9500 .
C20 C21 1.362(5) .
C20 H20 0.9500 .
C11 C12 1.394(5) .
C11 H11 0.9500 .
C22 C21 1.408(5) .
C22 H22 0.9500 .
C21 H21 0.9500 .
C12 H12 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
C2 C1 C6 C5 1.1(4)
Au1 C1 C6 C5 -173.9(2)
C6 C1 C2 C3 -0.6(4)
Au1 C1 C2 C3 174.5(2)
C19 C18 C17 C16 1.1(5)
C15 C16 C17 C18 -1.3(5)
C1 C6 C5 C4 -0.6(5)
C17 C16 C15 C24 0.6(4)
C17 C16 C15 C10 -178.3(3)
C12 C13 C14 C9 -0.7(5)
N1 C9 C14 C13 175.4(3)
C10 C9 C14 C13 -1.0(5)
C17 C18 C19 C20 177.3(3)
C17 C18 C19 C24 -0.3(4)
C14 C9 C10 C11 1.9(5)
N1 C9 C10 C11 -174.5(3)
C14 C9 C10 C15 -177.1(3)
N1 C9 C10 C15 6.6(4)
C16 C15 C10 C11 67.0(4)
C24 C15 C10 C11 -112.0(3)
C16 C15 C10 C9 -114.2(3)
C24 C15 C10 C9 66.9(4)
C18 C19 C24 C15 -0.4(4)
C20 C19 C24 C15 -178.1(3)
C18 C19 C24 C23 177.4(3)
C20 C19 C24 C23 -0.3(4)
C16 C15 C24 C19 0.2(4)
C10 C15 C24 C19 179.2(3)
C16 C15 C24 C23 -177.5(3)
C10 C15 C24 C23 1.5(4)
C22 C23 C24 C19 0.1(4)
C22 C23 C24 C15 177.8(3)
C1 C2 C3 C4 -0.4(5)
C1 C2 C3 C7 -177.6(3)
C4 C3 C7 F1 165.8(3)
C2 C3 C7 F1 -16.9(4)
C4 C3 C7 F2 -71.4(4)
C2 C3 C7 F2 105.9(4)
C4 C3 C7 F3 46.4(4)
C2 C3 C7 F3 -136.3(3)
C6 C5 C4 C3 -0.5(5)
C2 C3 C4 C5 1.0(5)
C7 C3 C4 C5 178.2(3)
C18 C19 C20 C21 -177.3(3)
C24 C19 C20 C21 0.4(4)
C9 C10 C11 C12 -1.2(5)
C15 C10 C11 C12 177.8(3)
C24 C23 C22 C21 0.0(5)
C19 C20 C21 C22 -0.3(5)
C23 C22 C21 C20 0.1(5)
C14 C13 C12 C11 1.3(5)
C10 C11 C12 C13 -0.4(5)
