#------------------------------------------------------------------------------
#$Date: 2017-05-10 02:58:37 +0200 (Wed 10 de May de 2017) $
#$Revision: 196603 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/01/7120102.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_7120102
loop_
_publ_author_name
'Seki, Tomohiro'
'Kobayashi, Koh'
'Ito, Hajime'
_publ_section_title
;
 Low-Temperature-Selective Luminescent Mechanochromism of a Thienyl Gold
 Isocyanide Complex
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03190D
_journal_year                    2017
_chemical_formula_moiety         'C11 H8 Au N S'
_chemical_formula_sum            'C11 H8 Au N S'
_chemical_formula_weight         383.22
_chemical_name_systematic        1R
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.488(10)
_cell_angle_beta                 99.645(9)
_cell_angle_gamma                96.731(9)
_cell_formula_units_Z            2
_cell_length_a                   5.850(3)
_cell_length_b                   8.472(4)
_cell_length_c                   11.703(6)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.42
_cell_volume                     551.1(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.3'
_computing_publication_material  'CrystalStructure 4.2.3 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5278
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.424
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.540
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             352.00
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2496
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1144
_reflns_number_total             2496
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c7cc03190d2.cif
_cod_data_source_block           KBY-108-02
_cod_database_code               7120102
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.96760(12) 0.73212(10) 0.61127(7) 0.0754(4) Uani 1 1 d . . . . .
N8 N 0.578(3) 0.8001(17) 0.4239(14) 0.073(4) Uani 1 1 d . . . . .
C7 C 0.728(4) 0.778(2) 0.4933(18) 0.080(6) Uani 1 1 d . . . . .
C9 C 0.386(3) 0.8187(19) 0.3346(15) 0.061(4) Uani 1 1 d . . . . .
C10 C 0.176(3) 0.7178(19) 0.3092(18) 0.077(5) Uani 1 1 d . . . . .
H10 H 0.1526 0.6323 0.3463 0.092 Uiso 1 1 calc R U . . .
C11 C 0.003(3) 0.746(3) 0.228(2) 0.088(6) Uani 1 1 d . . . . .
H11 H -0.1460 0.6855 0.2155 0.106 Uiso 1 1 calc R U . . .
C12 C 0.035(3) 0.861(2) 0.1629(16) 0.077(5) Uani 1 1 d . . . . .
H12 H -0.0836 0.8728 0.1033 0.092 Uiso 1 1 calc R U . . .
C13 C 0.252(3) 0.957(2) 0.1899(19) 0.082(5) Uani 1 1 d . . . . .
H13 H 0.2769 1.0408 0.1509 0.099 Uiso 1 1 calc R U . . .
C14 C 0.435(3) 0.935(2) 0.2727(17) 0.074(5) Uani 1 1 d . . . . .
H14 H 0.5843 0.9951 0.2861 0.089 Uiso 1 1 calc R U . . .
C2 C 1.209(3) 0.686(2) 0.7323(14) 0.071(4) Uani 1 1 d D U . . .
S3 S 1.191(3) 0.741(3) 0.8775(13) 0.086(4) Uani 0.573(16) 1 d D U P A 1
C4 C 1.445(7) 0.670(8) 0.922(4) 0.084(7) Uani 0.573(16) 1 d D U P A 1
H4 H 1.5080 0.6772 1.0017 0.101 Uiso 0.573(16) 1 calc R U P A 1
C5 C 1.545(9) 0.603(7) 0.831(3) 0.082(6) Uani 0.573(16) 1 d D U P A 1
H5 H 1.6868 0.5636 0.8384 0.098 Uiso 0.573(16) 1 calc R U P A 1
C6 C 1.396(8) 0.603(8) 0.724(5) 0.077(8) Uani 0.573(16) 1 d D U P A 1
H6 H 1.4227 0.5499 0.6499 0.093 Uiso 0.573(16) 1 calc R U P A 1
S3B S 1.450(3) 0.604(3) 0.7158(17) 0.075(4) Uani 0.427(16) 1 d D U P A 2
C4B C 1.539(11) 0.618(9) 0.866(2) 0.076(7) Uani 0.427(16) 1 d D U P A 2
H4B H 1.6744 0.5784 0.8929 0.091 Uiso 0.427(16) 1 calc R U P A 2
C5B C 1.411(10) 0.685(10) 0.944(5) 0.080(7) Uani 0.427(16) 1 d D U P A 2
H5B H 1.4320 0.6977 1.0257 0.097 Uiso 0.427(16) 1 calc R U P A 2
C6B C 1.239(14) 0.732(14) 0.865(7) 0.076(8) Uani 0.427(16) 1 d D U P A 2
H6B H 1.1356 0.7955 0.8982 0.091 Uiso 0.427(16) 1 calc R U P A 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 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)
;
Au Au -2.0133 8.8022
;
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)
;
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
C7 Au1 C2 179.5(8)
C7 N8 C9 177.2(17)
N8 C7 Au1 176.6(16)
C10 C9 C14 122.9(16)
C10 C9 N8 120.9(14)
C14 C9 N8 116.0(14)
C11 C10 C9 117.4(16)
C11 C10 H10 121.3
C9 C10 H10 121.3
C10 C11 C12 123.2(18)
C10 C11 H11 118.4
C12 C11 H11 118.4
C11 C12 C13 116.9(17)
C11 C12 H12 121.6
C13 C12 H12 121.6
C12 C13 C14 122.2(16)
C12 C13 H13 118.9
C14 C13 H13 118.9
C9 C14 C13 116.8(15)
C9 C14 H14 121.6
C13 C14 H14 121.6
C6B C2 S3B 101(3)
C6 C2 S3 108(2)
C6 C2 Au1 132(2)
C6B C2 Au1 129(3)
S3B C2 Au1 129.5(11)
S3 C2 Au1 119.2(10)
C2 S3 C4 92.3(18)
C5 C4 S3 114(4)
C5 C4 H4 123.1
S3 C4 H4 123.1
C4 C5 C6 108(5)
C4 C5 H5 126.0
C6 C5 H5 126.0
C2 C6 C5 117(4)
C2 C6 H6 121.6
C5 C6 H6 121.6
C2 S3B C4B 94(2)
C5B C4B S3B 120(5)
C5B C4B H4B 120.1
S3B C4B H4B 120.1
C4B C5B C6B 100(7)
C4B C5B H5B 130.1
C6B C5B H5B 130.1
C5B C6B C2 124(7)
C5B C6B H6B 117.9
C2 C6B H6B 117.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C7 1.932(19)
Au1 C2 1.964(16)
N8 C7 1.15(2)
N8 C9 1.45(2)
C9 C10 1.36(2)
C9 C14 1.37(2)
C10 C11 1.35(2)
C10 H10 0.9300
C11 C12 1.37(3)
C11 H11 0.9300
C12 C13 1.37(3)
C12 H12 0.9300
C13 C14 1.38(2)
C13 H13 0.9300
C14 H14 0.9300
C2 C6 1.37(2)
C2 C6B 1.50(8)
C2 S3B 1.66(2)
C2 S3 1.686(16)
S3 C4 1.707(18)
C4 C5 1.349(19)
C4 H4 0.9300
C5 C6 1.41(2)
C5 H5 0.9300
C6 H6 0.9300
S3B C4B 1.717(19)
C4B C5B 1.35(2)
C4B H4B 0.9300
C5B C6B 1.40(2)
C5B H5B 0.9300
C6B H6B 0.9300
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
C14 C9 C10 C11 -7(3)
N8 C9 C10 C11 177.7(17)
C9 C10 C11 C12 6(3)
C10 C11 C12 C13 -5(3)
C11 C12 C13 C14 4(3)
C10 C9 C14 C13 7(3)
N8 C9 C14 C13 -178.1(16)
C12 C13 C14 C9 -5(3)
C6 C2 S3 C4 5(5)
Au1 C2 S3 C4 -179(3)
C2 S3 C4 C5 -1(5)
S3 C4 C5 C6 -4(6)
S3 C2 C6 C5 -9(7)
Au1 C2 C6 C5 176(4)
C4 C5 C6 C2 8(8)
C6B C2 S3B C4B 5(6)
Au1 C2 S3B C4B 179(3)
C2 S3B C4B C5B -2(6)
S3B C4B C5B C6B -3(9)
C4B C5B C6B C2 8(12)
S3B C2 C6B C5B -9(12)
Au1 C2 C6B C5B 177(7)
