Single-component gold(i)-containing highly white-emissive crystals based on a polymorph doping strategy
Dong, Yubao; Zhu, Fei; Chen, Zhao; Yin, Jun; Liu, Sheng Hua; Materials Chemistry Frontiers 3 (2019) 1866–; doi:10.1039/C9QM00274J

data_1554663
_publ_section_title
;
 Single-component gold(i)-containing highly white-emissive crystals based
 on a polymorph doping strategy
;
_journal_issue                   9
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1866
_journal_paper_doi               10.1039/C9QM00274J
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C18 H15 Au F5 N O'
_chemical_formula_weight         553.28
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-13 deposited with the CCDC.	2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2889(4)
_cell_length_b                   19.8254(10)
_cell_length_c                   11.9641(6)
_cell_measurement_reflns_used    6860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.81
_cell_volume                     1721.47(15)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18008
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.496
_diffrn_reflns_theta_min         1.994
_exptl_absorpt_coefficient_mu    8.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.2866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4419
_reflns_number_total             5219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00274j2.cif
_cod_data_source_block           mo_171031H_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554663
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.480
_shelx_estimated_absorpt_t_max   0.546
_shelx_res_checksum              57338
_shelx_hkl_checksum              27211