Synthesis, structure and optical properties of tetraphenylethene derivatives with through-space conjugation between benzene and various planar chromophores
He, Bairong; Nie, Han; Luo, Wenwen; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong; Organic Chemistry Frontiers 3 (2016) 1091–; doi:10.1039/C6QO00204H

data_1553477
_publ_section_title
;
 Synthesis, structure and optical properties of tetraphenylethene
 derivatives with through-space conjugation between benzene and various
 planar chromophores
;
_journal_issue                   9
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1091
_journal_paper_doi               10.1039/C6QO00204H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_space_group_IT_number           14
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_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_update_record
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2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.429(2)
_cell_angle_gamma                90.00
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_cell_length_a                   11.3717(2)
_cell_length_b                   15.9519(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.47
_cell_measurement_theta_min      9.59
_cell_volume                     2739.83(9)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
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_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.00
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
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_exptl_crystal_preparation       Luminescent
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_exptl_crystal_size_min          0.17
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_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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                3866
_reflns_number_total             4830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qo00204h2.cif
_cod_data_source_block           zhao60cult
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1553477