Structural systematics and conformational analyses of a 3 × 3 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical correlations, polymorphism and isomorphous relationships
Mocilac, Pavle; Donnelly, Katie; Gallagher, John F.; Acta Crystallographica Section B 68 (2012) 189–203; doi:10.1107/S0108768112006799

data_2105084
_publ_section_title
;
 Structural systematics and conformational analyses of a 3 \\times 3
 isomer grid of fluoro-<i>N</i>-(pyridyl)benzamides: physicochemical
 correlations, polymorphism and isomorphous relationships
;
_journal_coeditor_code           GP5047
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              189
_journal_page_last               203
_journal_paper_doi               10.1107/S0108768112006799
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C12 H9 F N2 O'
_chemical_formula_sum            'C12 H9 F N2 O'
_chemical_formula_weight         216.21
_chemical_melting_point          358
_chemical_name_common            Foo
_chemical_name_systematic        2-Fluoro-N-(pyridin-2-yl)benzamide
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_cell_length_a                   9.7560(4)
_cell_length_b                   10.7699(5)
_cell_length_c                   11.9694(2)
_cell_measurement_reflns_used    5781
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
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'SHELXL97 (Sheldrick, 2008) and SORTX (McArdle, 1995)'
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_diffrn_ambient_temperature      294.0(10)
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4377
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1048.88(7)
_cod_database_code               2105084
_cod_database_fobs_code          2105084