#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2007253
loop_
_publ_author_name
'Ejsmont, Krzysztof'
'Kyzio\/l, Janusz'
'Daszkiewicz, Zdzis\/law'
'Bujak, Maciej'
_publ_section_title
;
4-Chloro-N-methyl-N-nitroaniline
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              672
_journal_page_last               674
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C7 H7 Cl N2 O2'
_chemical_formula_sum            'C7 H7 Cl N2 O2'
_chemical_formula_weight         186.597
_chemical_melting_point          318.6(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0810(10)
_cell_length_b                   6.9570(10)
_cell_length_c                   19.707(4)
_cell_measurement_temperature    293(2)
_cell_volume                     829.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.4934
_refine_ls_R_factor_obs          .0673
_refine_ls_wR_factor_obs         .2044
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '45-46\%C' was changed to '318.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 .1018(7) .1000(7) .0586(7) -.0126(5) .0144(5) .0029(4)
O1 .0689(13) 0..109(2) .0591(14) -.0009(11) .0101(10) .0122(11)
O2 .096(2) .0629(12) .088(2) -.0019(11) .0192(12) .0069(11)
N1 .0736(14) .0595(12) .062(2) .0001(10) .0142(11) .0000(10)
N2 .0539(12) .0736(14) .068(2) -.0009(10) .0104(10) .0084(11)
C1 .0557(12) .0521(11) .058(2) .0010(9) .0108(10) -.0013(10)
C2 .0533(13) .0674(15) .062(2) .0099(10) .0055(12) .0019(12)
C3 .0609(15) .0620(14) .069(2) .0045(11) .0149(13) .0004(12)
C4 0..0684(15) .0529(12) .055(2) -.0062(10) .0098(11) .0003(10)
C5 .0581(13) .0620(14) .066(2) .0013(11) .0016(12) .0050(12)
C6 .0539(13) .0584(14) .076(2) .0063(10) .0096(12) -.0013(12)
C7 .088(2) .069(2) .067(2) .0003(15) .014(2) -.0138(15)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 .2913(2) .03029(15) .12587(4) .0864(4) Uani d . 1 . Cl
O1 .2487(4) -.0357(4) .52239(12) .0787(7) Uani d . 1 . O
O2 .2325(4) -.2169(3) .43216(12) .0814(7) Uani d . 1 . O
N1 .2321(4) .0986(3) .42144(13) .0645(6) Uani d . 1 . N
N2 .2383(4) -.0605(4) .46041(14) .0650(6) Uani d . 1 . N
C1 .2457(4) .0770(3) .35017(14) .0548(6) Uani d . 1 . C
C2 .4374(5) .0065(4) .3261(2) .0609(7) Uani d . 1 . C
C3 .4501(5) -.0080(4) .2573(2) .0634(7) Uani d . 1 . C
C4 .2726(5) .0504(4) .2122(2) .0585(6) Uani d . 1 . C
C5 .0813(5) .1218(4) .2357(2) .0625(7) Uani d . 1 . C
C6 .0691(4) .1342(4) .3051(2) .0624(7) Uani d . 1 . C
C7 .2388(7) .2845(5) .4544(2) .0744(8) Uani d . 1 . C
H1 .555(6) -.032(4) .3555(17) .066(9) Uiso d . 1 . H
H2 .581(7) -.058(6) .242(2) .082(10) Uiso d . 1 . H
H3 -.032(5) .173(5) .2028(16) .069(9) Uiso d . 1 . H
H4 -.069(6) .183(5) .3218(16) .076(9) Uiso d . 1 . H
H5 .217(7) .386(7) .415(2) .100(12) Uiso d . 1 . H
H6 .124(7) .297(6) .4810(19) .095(12) Uiso d . 1 . H
H7 .384(9) .303(8) .483(2) .128(15) Uiso d . 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C4 . 1.722(3) yes
O1 N2 . 1.229(3) yes
O2 N2 . 1.222(3) yes
N1 N2 . 1.346(3) yes
N1 C1 . 1.423(4) yes
N1 C7 . 1.446(4) yes
C1 C6 . 1.385(4) yes
C1 C2 . 1.389(4) yes
C2 C3 . 1.370(5) yes
C3 C4 . 1.392(4) yes
C4 C5 . 1.384(4) yes
C5 C6 . 1.380(4) yes