Tetrathiafulvalene derivatives bearing a crown ether with intramolecular charge transfer properties: synthesis and cation binding studies
Zhao, Yao-Peng; Wang, Xiao-Jun; Wang, Jing-Jing; Si, Gang; Liu, Yan; Tung, Chen-Ho; Wu, Li-Zhu; New Journal of Chemistry 33 (2009) 813–; doi:10.1039/b817892e

data_7053771
_publ_section_title
;
 Tetrathiafulvalene derivatives bearing a crown ether with intramolecular
 charge transfer properties: synthesis and cation binding studies
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              813
_journal_paper_doi               10.1039/b817892e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C22 H22 O5 S4'
_chemical_formula_weight         494.64
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_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_secondary   difmap
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_cell_length_c                   28.301(5)
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_cell_measurement_theta_min      2.57
_cell_volume                     4803.9(16)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_exptl_absorpt_coefficient_mu    0.426
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_exptl_absorpt_process_details   SADABS
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'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_data_source_file            b817892esup1.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4804.0(15)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7053771