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_7123829
_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            'C68 H42 F16 N10 O2'
_chemical_formula_weight         1335.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 99.147(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5164(10)
_cell_length_b                   29.4938(10)
_cell_length_c                   10.7214(4)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.53
_cell_measurement_theta_min      3.25
_cell_volume                     8590.4(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32028
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.786
_diffrn_reflns_theta_max         66.786
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+6.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6218
_reflns_number_total             7570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03932e3.cif
_cod_data_source_block           P108D_XW143_sq
_cod_database_code               7123829
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              37643
_shelx_fab_checksum              22149