Guest-activated Quaternary Ammonium Salt Hosts Emit Room Temperature Phosphorescence
Xu, Xinyue; Chen, Zehang; Lei, yunxiang; Sun, Xinyu; Liu, Miaochang; Wu, Huayue; Huang, Xiaobo; Chemical Communications  (2022) –; doi:10.1039/D2CC04521D

data_7130681
_publ_section_title
;
 Guest-activated Quaternary Ammonium Salt Hosts Emit Room Temperature
 Phosphorescence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04521D
_journal_year                    2022
_chemical_formula_sum            'C15 H16 Cl2 N2 O2'
_chemical_formula_weight         327.20
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                84.087(7)
_cell_angle_beta                 87.255(7)
_cell_angle_gamma                83.055(7)
_cell_formula_units_Z            1
_cell_length_a                   4.8117(14)
_cell_length_b                   5.7830(18)
_cell_length_c                   13.449(4)
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      3.05
_cell_volume                     369.27(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6283
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.136
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       Block
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0305P)^2^+0.0433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                1945
_reflns_number_total             2413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc04521d2.cif
_cod_data_source_block           1_a
_cod_database_code               7130681
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              99760
_shelx_hkl_checksum              88923