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_1543715
_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            'C16 H15 Au Cl N O'
_chemical_formula_weight         469.71
_chemical_melting_point          218
_chemical_name_systematic
'(4-Isocyano-4'-propoxy-1,1'-biphenyl)gold(I) chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 93.2347(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0233(6)
_cell_length_b                   7.3836(5)
_cell_length_c                   20.4729(13)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    296.0(2)
_cell_measurement_theta_max      33.9844
_cell_measurement_theta_min      2.7671
_cell_volume                     1512.75(17)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8255
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    9.896
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.035
_refine_diff_density_min         -1.330
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0527P)^2^+7.2146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                2388
_reflns_number_total             2648
_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               1543715
_shelx_res_checksum              82455
_solvent_exptl_crystal_recrystallization_method hexane/dichloromethane