Novel isoindigo compound with aggregation-induced emission: Br-Br bonding joint restriction of intramolecular motion and cell imaging properties.
Zhang, Zhenyu; Sun, Yu; Zhao, Xu; Jin, Nanxi; Xi, Gaolei; Zhang, Xuedong; Cao, Jingjin; Wu, Jia; Fan, Xia; Qin, Wenping; Soft matter 17 (2021) 9866–9870; doi:10.1039/d1sm00935d

data_1565089
_publ_section_title
;
 Novel isoindigo compound with aggregation-induced emission: Br-Br bonding
 joint restriction of intramolecular motion and cell imaging properties.
;
_journal_issue                   43
_journal_name_full               'Soft matter'
_journal_page_first              9866
_journal_page_last               9870
_journal_paper_doi               10.1039/d1sm00935d
_journal_volume                  17
_journal_year                    2021
_chemical_formula_sum            'C26 H24 Br2 N2 O6'
_chemical_formula_weight         620.29
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-09 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                67.308(7)
_cell_angle_beta                 75.384(6)
_cell_angle_gamma                85.216(5)
_cell_formula_units_Z            1
_cell_length_a                   6.1484(3)
_cell_length_b                   10.5215(7)
_cell_length_c                   11.0081(9)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1360
_cell_measurement_theta_min      4.4770
_cell_volume                     635.66(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4603
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.388
_diffrn_reflns_theta_min         4.484
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50449
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             312
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0378
_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^)+(0.1158P)^2^+0.3840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1916
_reflns_number_total             2366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sm00935d2.cif
_cod_data_source_block           jt1_a
_cod_depositor_comments          'Adding full bibliography for 1565089.cif.'
_cod_database_code               1565089
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53056
_shelx_hkl_checksum              88996