Solvation-Dependent Switching of Solid-state Luminescence of a Fluorinated Aromatic Tetrapyrazole
Zhang, Zhenglin; Lieu, Thien; Wu, Chia-Hua; Wang, Xiqu; Wu, Judy I-Chia; Daugulis, Olafs; Miljanic, Ognjen Š.; Chemical Communications  (2019) –; doi:10.1039/C9CC03932E

data_7123830
_publ_section_title
;
 Solvation-Dependent Switching of Solid-state Luminescence of a
 Fluorinated Aromatic Tetrapyrazole
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03932E
_journal_year                    2019
_chemical_formula_sum            'C74 H56 F16 N12 O4'
_chemical_formula_weight         1481.30
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-11 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                88.9760(10)
_cell_angle_beta                 72.8050(10)
_cell_angle_gamma                70.2550(10)
_cell_formula_units_Z            4
_cell_length_a                   17.4361(3)
_cell_length_b                   20.2383(4)
_cell_length_c                   21.2515(4)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      2.83
_cell_volume                     6714.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60699
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.667
_diffrn_reflns_theta_max         66.667
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.752819
_exptl_absorpt_correction_T_min  0.564543
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2135
_refine_ls_number_reflns         60699
_refine_ls_number_restraints     1507
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1049P)^2^+2.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45299
_reflns_number_total             60699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03932e3.cif
_cod_data_source_block           P8-6_XW147
_cod_database_code               7123830
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              45691