Intramolecular and intermolecular geometry of thiophenes with oxygen-containing substituents
Blake, Alexander J.; Clark, Bernard A. J.; Gierens, Hedi; Gould, Robert O.; Hunter, Gordon A.; McNab, Hamish; Morrow, Mark; Sommerville, Craig C.; Acta Crystallographica Section B 55 (1999) 963–974; doi:10.1107/S0108768199003547

data_2105589
_publ_section_title
;
 Intramolecular and intermolecular geometry of thiophenes with
 oxygen-containing substituents
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              963
_journal_page_last               974
_journal_paper_doi               10.1107/S0108768199003547
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C9 H12 O S'
_chemical_formula_sum            'C9 H12 O S'
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_angle_beta                 91.011(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.826(2)
_cell_length_b                   17.065(2)
_cell_length_c                   19.190(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    223.0(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     3544.7(10)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223.0(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow/green'
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_diff_density_min         -.22
_refine_ls_extinction_coef       .00018(14)
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_refine_ls_R_factor_obs          .0374
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         .0935
_reflns_number_observed          2978
_reflns_number_total             4638
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ha0185.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_torsion_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (28 times).

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 '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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.054P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.054P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2105589