Luminescent switching and structural transition through multiple external stimuli based on organic molecular polymorphs
Shao, Bo; Jin, Rihua; Li, Aisen; Liu, Yingjie; Li, Bao; Xu, Shuping; Xu, Weiqing; Xu, Bin; Tian, Wenjing; Journal of Materials Chemistry C 7 (2019) 3263–; doi:10.1039/C9TC00051H

data_7237705
_publ_section_title
;
 Luminescent switching and structural transition through multiple external
 stimuli based on organic molecular polymorphs
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3263
_journal_paper_doi               10.1039/C9TC00051H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C40 H34 Cl2 N2 O2'
_chemical_formula_sum            'C40 H34 Cl2 N2 O2'
_chemical_formula_weight         645.59
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-24 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.934(2)
_cell_angle_beta                 91.571(2)
_cell_angle_gamma                98.421(2)
_cell_formula_units_Z            1
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_cell_length_b                   8.1389(4)
_cell_length_c                   20.8828(10)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.45
_cell_measurement_theta_min      4.26
_cell_volume                     831.59(7)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_point_group_measured_fraction_max 0.978
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_diffrn_reflns_theta_max         68.439
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       slice
_exptl_crystal_F_000             338
_exptl_crystal_recrystallization_method 'Vapour deposition'
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_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2982
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0683P)^2^+0.3226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2204
_reflns_number_total             2982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00051h2.cif
_cod_data_source_block           cu_3sahcl_0m
_cod_database_code               7237705
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              24221
_shelx_hkl_checksum              68433