Mesogenic gold complexes showing aggregation-induced enhancement of phosphorescence in both crystalline and liquid-crystalline phases.
Yamada, Shigeyuki; Rokusha, Yuki; Kawano, Ryo; Fujisawa, Kaori; Tsutsumi, Osamu; Faraday discussions 196 (2017) 269–283; doi:10.1039/c6fd00157b

data_1543716
_publ_section_title
;
 Mesogenic gold complexes showing aggregation-induced enhancement of
 phosphorescence in both crystalline and liquid-crystalline phases.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              269
_journal_page_last               283
_journal_paper_doi               10.1039/c6fd00157b
_journal_volume                  196
_journal_year                    2017
_chemical_formula_sum            'C17 H17 Au Cl N O'
_chemical_formula_weight         483.73
_chemical_melting_point          170
_chemical_name_systematic
'(4-Butoxy-4'-isocyano-1,1'-biphenyl)gold(I) chloride'
_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
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                61.4760(10)
_cell_angle_beta                 71.000(2)
_cell_angle_gamma                69.885(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2724(5)
_cell_length_b                   13.7308(7)
_cell_length_c                   14.1704(7)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      28.5981
_cell_measurement_theta_min      2.4387
_cell_volume                     1617.15(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.0(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    9.260
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             920
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.478
_refine_ls_extinction_coef       0.0157(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                4548
_reflns_number_total             5539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6fd00157b2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1543715--1543720.cif.'
_cod_database_code               1543716
_shelx_res_checksum              27938
_solvent_exptl_crystal_recrystallization_method hexane/dichloromethane