Methyl 4-nitrophenyl sulfoxide: π-stacked chains of hydrogen-bonded <i>R</i>f̱{_2^2}(10) dimers
Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.; Acta Crystallographica Section C 60 (2004) o87–o89; doi:10.1107/S0108270103027616

data_2013864
_publ_section_title
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 Methyl 4-nitrophenyl sulfoxide: \p-stacked chains of hydrogen-bonded
 <i>R</i>f&#x0331;{_2^2}(10) dimers
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o87
_journal_page_last               o89
_journal_paper_doi               10.1107/S0108270103027616
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C7 H7 N O3 S'
_chemical_formula_moiety         'C7 H7 N O3 S'
_chemical_formula_sum            'C7 H7 N O3 S'
_chemical_formula_weight         185.20
_chemical_name_systematic
;
Methyl 4-nitrophenyl sulfoxide
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 89.320(2)
_cell_angle_gamma                88.430(3)
_cell_formula_units_Z            2
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_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      3.31
_cell_volume                     383.81(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.989
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_diffrn_standards_decay_%        negligible
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.033P)^2^+0.1817P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                1588
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1686.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
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_cod_database_code               2013864
_cod_database_fobs_code          2013864