Aggregation-induced emission in precursors to porous molecular crystals
Zhang, Zhenglin; Hashim, Mohamed I.; Miljanic, Ognjen Š.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03814C

data_7120573
_publ_section_title
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 Aggregation-induced emission in precursors to porous molecular crystals
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03814C
_journal_year                    2017
_chemical_formula_sum            'C32.42 H9 F12 N9.35 O1.38'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
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_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-2013
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.374(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1610(7)
_cell_length_b                   34.1885(15)
_cell_length_c                   7.1304(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4378.8(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15731
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.444
_diffrn_reflns_theta_min         2.779
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.617
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1890P)^2^+4.8518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3013
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03814c2.cif
_cod_data_source_block           cu_NCFO3M_0m_a
_cod_database_code               7120573
_shelxl_version_number           2013-4
_shelx_res_checksum              9984