Polymorphic mechanoresponsive luminescent material based on fluorene-phenanthroimidazole hybrid by modulation of intramolecular conformation and intermolecular interaction
Chen, Guowei; Chen, Wen-Cheng; Ji, Shaomin; Zhou, Peiqi; CAI, Ning; zhan, yingying; Liang, Hui; Tan, Jihua; Pan, Chengqiang; Huo, Yanping; CrystEngComm  (2020) –; doi:10.1039/D0CE00006J

data_7239939
_publ_section_title
;
 Polymorphic mechanoresponsive luminescent material based on
 fluorene-phenanthroimidazole hybrid by modulation of intramolecular
 conformation and intermolecular interaction
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00006J
_journal_year                    2020
_chemical_formula_sum            'C53 H35 Cl2 N2'
_chemical_formula_weight         770.73
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
;
2018-06-02 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                77.628(4)
_cell_angle_beta                 86.612(4)
_cell_angle_gamma                68.539(6)
_cell_formula_units_Z            2
_cell_length_a                   11.8562(8)
_cell_length_b                   13.4286(9)
_cell_length_c                   13.4659(5)
_cell_measurement_reflns_used    4052
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.1250
_cell_measurement_theta_min      3.3360
_cell_volume                     1948.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11971
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         3.361
_exptl_absorpt_coefficient_mu    1.808
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1254
_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^)+(0.0021P)^2^+16.3240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4001
_reflns_number_total             6591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00006j2.cif
_cod_data_source_block           ww
_cod_database_code               7239939
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              61568