Intermolecular interactions boost aggregation induced emission in carbazole Schiff base derivatives.
Gan, Xiaoping; Liu, Guangjin; Chu, Mingjie; Xi, Wengang; Ren, Zili; Zhang, Xiuli; Tian, Yupeng; Zhou, Hongping; Organic & biomolecular chemistry 15 (2016) 256–264; doi:10.1039/c6ob02181f

data_7155371
_publ_section_title
;
 Intermolecular interactions boost aggregation induced emission in
 carbazole Schiff base derivatives.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              256
_journal_page_last               264
_journal_paper_doi               10.1039/c6ob02181f
_journal_volume                  15
_journal_year                    2016
_chemical_formula_moiety         'C25 H25 N O7 S'
_chemical_formula_sum            'C25 H25 N O7 S'
_chemical_formula_weight         483.52
_chemical_name_common
;
(<i>2E</i>)-1-(2-aminophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one
;
_chemical_name_systematic
;
(<i>2E</i>)-1-(2-aminophenyl)-3-(4-ethoxyphenyl)-2-propen-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc13y35b
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-23 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                94.6420(18)
_cell_angle_beta                 93.0310(17)
_cell_angle_gamma                114.9200(15)
_cell_formula_units_Z            2
_cell_length_a                   7.9273(5)
_cell_length_b                   9.3159(6)
_cell_length_c                   18.0174(12)
_cell_measurement_reflns_used    4641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.28
_cell_volume                     1197.16(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0741P)^2^+0.4319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                3713
_reflns_number_total             4641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ob02181f2.cif
_cod_data_source_block           tknm6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7155369--7155373.cif.
;
_cod_database_code               7155371