Persistent room-temperature phosphorescence or high-contrast phosphorescent mechanochromism: polymorphism-dependent different emission characteristics from a single gold(I) complex.
Wang, Xiao-Yan; Yin, Ya; Yin, Jun; Chen, Zhao; Liu, Sheng Hua; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7744–7749; doi:10.1039/d1dt00959a

data_7707261
_publ_section_title
;
 Persistent room-temperature phosphorescence or high-contrast
 phosphorescent mechanochromism: polymorphism-dependent different emission
 characteristics from a single gold(I) complex.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7744
_journal_page_last               7749
_journal_paper_doi               10.1039/d1dt00959a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C19 H16 Au Cl F5 N O3'
_chemical_formula_sum            'C19 H16 Au Cl F5 N O3'
_chemical_formula_weight         633.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2020-06-06 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.174(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7449(7)
_cell_length_b                   10.8014(16)
_cell_length_c                   39.937(6)
_cell_measurement_reflns_used    8147
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.43
_cell_volume                     2043.7(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9874
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15922
_diffrn_reflns_theta_full        26.6959
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.395
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0977 before and 0.0479 after correction. The Ratio of minimum to maximum transmission is 0.5863. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0596
_exptl_crystal_description       block
_exptl_crystal_F_000             1202.2815
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.4647
_refine_diff_density_min         -4.0818
_refine_diff_density_rms         0.2054
_refine_ls_d_res_high            0.7910
_refine_ls_d_res_low             10.4257
_refine_ls_goodness_of_fit_ref   1.0568
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0568
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+20.5973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              -4
_reflns_number_gt                3831
_reflns_number_total             4238
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00959a4.cif
_cod_data_source_block           mo_191114B_0m
_cod_depositor_comments
'Adding full bibliography for 7707260--7707261.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7707261
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,
 H18b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C9(H9), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'