Synthesis of two novel indolo[3,2-b]carbazole derivatives with aggregation-enhanced emission property
Wen-bin Jia; Hao-wei Wang; Long-mei Yang; Hong-bo Lu; Lin Kong; Yu-peng Tian; Xu-tang Tao; Jia-xiang Yang; Journal of Materials Chemistry C 1 (2012) 7092–7101; doi:10.1039/C3TC31590H

data_7233550
_publ_section_title
;
 Synthesis of two novel indolo[3,2-b]carbazole derivatives with
 aggregation-enhanced emission property
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7092
_journal_page_last               7101
_journal_paper_doi               10.1039/C3TC31590H
_journal_volume                  1
_journal_year                    2012
_chemical_formula_sum            'C52 H48 N6'
_chemical_formula_weight         757.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.828(2)
_cell_angle_beta                 89.103(2)
_cell_angle_gamma                72.210(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2346(14)
_cell_length_b                   10.1144(15)
_cell_length_c                   24.687(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2159.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15177
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2902
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-7092.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         23.66
_cod_original_formula_units_Z            64
_cod_original_cell_volume        2159.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C1.63 H1.50 N0.19'
_cod_database_code               7233550