Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands.
Atzori, Matteo; Pop, Flavia; Cauchy, Thomas; Mercuri, Maria Laura; Avarvari, Narcis; Organic & biomolecular chemistry 12 (2014) 8752–8763; doi:10.1039/c4ob01582g

data_7154067
_publ_section_title
;
 Thiophene-benzoquinones: synthesis, crystal structures and preliminary
 coordination chemistry of derived anilate ligands.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8752
_journal_page_last               8763
_journal_paper_doi               10.1039/c4ob01582g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C36 H32 O8 S4'
_chemical_formula_sum            'C36 H32 O8 S4'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6923(7)
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_cell_length_c                   9.9383(17)
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_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Nonius Kappa CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+3.4653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                3524
_reflns_number_total             5332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01582g2.cif
_cod_data_source_block           3b
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7154065--7154070.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      P21/a
_cod_database_code               7154067