General Synthetic Approach toward Geminal-Substituted Tetraarylethene Fluorophores with Tunable Emission Properties: X-ray Crystallography, Aggregation-Induced Emission and Piezofluorochromism
Zhang, Guo-Feng; Wang, Hongfeng; Aldred, Matthew P.; Chen, Tao; Chen, Ze-Qiang; Meng, Xianggao; Zhu, Ming-Qiang; Chemistry of Materials 26 (2014) 4433–; doi:10.1021/cm501414b

data_4002028
_publ_section_title
;
 General Synthetic Approach toward Geminal-Substituted Tetraarylethene
 Fluorophores with Tunable Emission Properties: X-ray Crystallography,
 Aggregation-Induced Emission and Piezofluorochromism
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4433
_journal_paper_doi               10.1021/cm501414b
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C34 H24'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.199(4)
_cell_length_b                   41.199(4)
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_cell_measurement_temperature    298(2)
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_cell_volume                     9803.9(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      298(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -54
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_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
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_refine_diff_density_max         0.120
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+1.1582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                3076
_reflns_number_total             5796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm501414b_si_002.cif
_cod_data_source_block           DPDN2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4002028--4002033.cif.
;
_cod_original_cell_volume        9803.8(15)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4002028