Insights into bonding and hydrogen bond directionality in thioacetamide from the experimental charge distribution
Hambley, Trevor W.; Hibbs, David E.; Turner, Peter; Howard, Siân T.; Hursthouse, Michael B.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 235–; doi:10.1039/b109353c

data_7204998
_publ_contact_author
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David E. Hibbs
;
_publ_section_title
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 Insights into bonding and hydrogen bond directionality in
 thioacetamide from the experimental charge distribution
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              235
_journal_paper_doi               10.1039/b109353c
_journal_year                    2002
_chemical_formula_sum            'C2 H5 N S'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90.000
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_cell_length_c                   11.019(5)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      45.42
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_cell_volume                     756.9(4)
_computing_cell_refinement       'MADNES, Pflugrath, 1991'
_computing_data_collection       'MADNES, Pflugrath, 1991'
_computing_data_reduction        'SORTAV, Blessing, 1991'
_computing_molecular_graphics    'Koritsanszky et al, (1995)'
_computing_publication_material  'Koritsanszky et al, (1995)'
_computing_structure_refinement  'Koritsanszky et al, (1995)'
_computing_structure_solution    'SHELX-86, Sheldrick, 1986'
_diffrn_measurement_device       'Enraf Nonius FAST'
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         45.42
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_exptl_absorpt_coefficient_mu    0.611
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_exptl_crystal_colour            Colourless
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.068
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    'fixed average neutron distances'
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2290
_refine_ls_R_factor_obs          0.0265
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_cod_data_source_file            b109353c.txt
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_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '100K' was changed to '100' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        756.888(4)
_cod_original_formula_sum        CH3CSNH2
_cod_database_code               7204998