Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.
Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua; The journal of physical chemistry. A 118 (2014) 7844–; doi:10.1021/jp5009048

data_1514264
_publ_section_title
;
 Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur
 Atoms Position and Substituted Groups on Their UV-abs Properties.
;
_journal_issue                   15
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7844
_journal_paper_doi               10.1021/jp5009048
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C21 H12 O S2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4678(14)
_cell_length_b                   20.285(3)
_cell_length_c                   9.5649(13)
_cell_measurement_reflns_used    421
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      2.41
_cell_volume                     1642.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_correction_T_min  0.8884
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_exptl_crystal_colour            COLORNESS
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
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_refine_ls_R_factor_all          0.0796
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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^)+(0.0470P)^2^+0.1735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                2545
_reflns_number_total             3961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5009048_si_002.cif
_cod_data_source_block           a
_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/ACS/lib/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
/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
 ./tmp-cod-update-bibliographies-10461/cifs/1514264.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1514264