Highly emissive supramolecular gold(I)-BTD materials
Pinto, Andrea; Echeverri, Marcelo; Gomez-Lor, Berta; Rodriguez, Laura; Dalton Transactions  (2022) –; doi:10.1039/D2DT00950A

data_7710133
_publ_section_title
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 Highly emissive supramolecular gold(I)-BTD materials
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00950A
_journal_year                    2022
_chemical_formula_moiety         C42H44AuN4S
_chemical_formula_sum            'C42 H43 Au N4 O S'
_chemical_formula_weight         848.83
_chemical_name_common            'me114 pheni1mi_200K'
_chemical_name_systematic
'Au(4-ethynyl-7-(4-nonylphenyl)benzo[c][1,2,5]thiadiazole) (1,3-diethyl-1H-phenanthro[9,10-d]imidazol-3-ium)'
_chemical_properties_physical    Heat-sensitive
_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
_audit_update_record
;
2022-03-19 deposited with the CCDC.	2022-04-27 downloaded from the CCDC.
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_cell_angle_alpha                86.513(3)
_cell_angle_beta                 68.107(2)
_cell_angle_gamma                84.983(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1580(4)
_cell_length_b                   12.2292(5)
_cell_length_c                   14.6217(7)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      26.4041
_cell_measurement_theta_min      2.7145
_cell_volume                     1843.34(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62560
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             852
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/THF/hexane'
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0344P)^2^+1.9181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                6356
_reflns_number_total             6749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00950a2.cif
_cod_data_source_block           03157
_cod_database_code               7710133
_shelx_res_checksum              8665
_shelx_hkl_checksum              29437