1-Chloro-2-nitrobenzene: N—O···Cl halogen bonds and aromatic π–π stacking, and thermal vibrations in the vicinity of the melting point
Mossakowska, Izabella; Wójcik, Grażyna; Acta Crystallographica Section C 63 (2007) o123–o125; doi:10.1107/S0108270106048797

data_2015784
_publ_section_title
;
 1-Chloro-2-nitrobenzene: N---O&#x00B7;&#x00B7;&#x00B7;Cl halogen bonds
 and aromatic \p--\p stacking, and thermal vibrations in the vicinity
 of the melting point
;
_journal_coeditor_code           EM1004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o123
_journal_page_last               o125
_journal_paper_doi               10.1107/S0108270106048797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H4 Cl N O2'
_chemical_formula_moiety         'C6 H4 Cl N O2'
_chemical_formula_sum            'C6 H4 Cl N O2'
_chemical_formula_weight         157.55
_chemical_melting_point          .304E-303
_chemical_name_common            ortho-chloronitrobenzene
_chemical_name_systematic        1-chloro,2-nitrobenzene
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_length_c                   15.118(3)
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_cell_volume                     672.9(3)
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_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and MERCURY (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  SHELXL97
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_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
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_exptl_crystal_colour            'pale yellow'
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_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.8782P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        672.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015784
_cod_database_fobs_code          2015784