Low-Temperature-Selective Luminescent Mechanochromism of a Thienyl Gold Isocyanide Complex
Seki, Tomohiro; Kobayashi, Koh; Ito, Hajime; Chem. Commun.  (2017) –; doi:10.1039/C7CC03190D

data_7120101
_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        1RBlue
_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                103.379(4)
_cell_angle_beta                 99.477(5)
_cell_angle_gamma                95.776(5)
_cell_formula_units_Z            2
_cell_length_a                   5.7510(11)
_cell_length_b                   8.2449(13)
_cell_length_c                   11.8285(19)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.61
_cell_volume                     532.54(16)
_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      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         3.491
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.013
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.390
_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         2.53
_refine_diff_density_min         -5.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1453
_reflns_number_total             2423
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc03190d2.cif
_cod_data_source_block           KBY-108-01
_cod_original_cell_volume        532.54(15)
_cod_database_code               7120101
_shelx_res_checksum              95437