An arch-bridge-type fluorophore for bridging the gap between aggregation-caused quenching (ACQ) and aggregation-induced emission (AIE)
Huang, Manna; Yu, Ruina; Xu, Ke; Ye, Shuxian; Kuang, Shi; Zhu, Xinhai; Wan, Yiqian; Chem. Sci. 7 (2016) 4485–; doi:10.1039/C6SC01254J

data_1542965
_publ_section_title
;
 An arch-bridge-type fluorophore for bridging the gap between
 aggregation-caused quenching (ACQ) and aggregation-induced emission (AIE)
;
_journal_issue                   7
_journal_name_full               'Chem. Sci.'
_journal_page_first              4485
_journal_paper_doi               10.1039/C6SC01254J
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         C23H17ClN2OS2
_chemical_formula_sum            'C25 H25 Cl N2 O3 S2'
_chemical_formula_weight         501.04
_chemical_name_systematic
4-(8-(2-chlorophenyl)-6-isopropylthiazolo[5,4-b]thieno[3,2-e]pyridin-2-yl)phenol
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-11-08 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.086(4)
_cell_angle_beta                 105.393(5)
_cell_angle_gamma                93.456(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3113(5)
_cell_length_b                   12.1970(6)
_cell_length_c                   12.7574(7)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5350
_cell_measurement_theta_min      3.6520
_cell_volume                     1215.10(12)
_computing_cell_refinement
; 
'Wed Aug 05 11:56:07 2015' 
;
_computing_data_collection
; 
'Wed Aug 05 11:56:07 2015' 
;
_computing_data_reduction
; 
'Wed Aug 05 11:56:07 2015' 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8606
_diffrn_reflns_theta_full        66.89
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Aug 05 11:56:07 2015' 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/EtOH'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0716P)^2^+1.2163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                3579
_reflns_number_total             4235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01254j2.cif
_cod_data_source_block           l12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 1542965--1542969.cif.
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_cod_database_code               1542965