2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke; Chem. Sci. 7 (2016) 451–; doi:10.1039/C5SC03201F

data_1534398
_publ_section_title
;
 2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole:
 regulatable stacking structures, reversible grinding- and heating-induced
 emission switching, and solid-state photodimerization behavior
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              451
_journal_paper_doi               10.1039/C5SC03201F
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C29 H24 N2 S2, 2(CH3OH)'
_chemical_formula_sum            'C31 H32 N2 O2 S2'
_chemical_formula_weight         528.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-27 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.184(5)
_cell_angle_gamma                90.00
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_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
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_computing_molecular_graphics    SHELXTL
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_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16465
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_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_correction_T_max  0.983
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lammellar
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_refine_ls_R_factor_gt           0.0554
_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^)+(0.0569P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
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_reflns_number_gt                3001
_reflns_number_total             5678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc03201f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1534397--1534400.cif.
;
_cod_original_cell_volume        2893.5(14)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1534398