Assembling an isomer grid: the isomorphous 4-, 3- and 2-fluoro-<i>N</i>'-(4-pyridyl)benzamides
Donnelly, Katie; Gallagher, John F.; Lough, Alan J.; Acta Crystallographica Section C 64 (2008) o335–o340; doi:10.1107/S0108270108012067

data_2016649
_publ_section_title
;
 Assembling an isomer grid: the isomorphous 4-, 3- and
 2-fluoro-<i>N</i>'-(4-pyridyl)benzamides
;
_journal_coeditor_code           SK3227
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o335
_journal_page_last               o340
_journal_paper_doi               10.1107/S0108270108012067
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C12 H9 F N2 O'
_chemical_formula_moiety         'C12 H9 F N2 O'
_chemical_formula_structural     'C12 H9 F N2 O'
_chemical_formula_sum            'C12 H9 F N2 O'
_chemical_formula_weight         216.21
_chemical_melting_point          458
_chemical_name_systematic
;
4-fluoro-<i>N</i>'-(4-pyridyl)benzamide
;
_space_group_IT_number           14
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_cell_length_c                   15.4314(8)
_cell_measurement_reflns_used    3825
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_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
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_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server software (Nonius, 1997)'
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'SHELXL97 (Sheldrick, 2008) and PREP8 (Ferguson, 1998)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
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_diffrn_measurement_method       '\f, \w scans with \k offsets'
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         27.47
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'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016649