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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001581
loop_
_publ_author_name
'Cadiergue, H.'
'Pèpe, G.'
'Astier, J. P.'
'Boistelle, R.'
'Fiard, J. F.'
_publ_section_title
;
 Structure of linuron, 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1078
_journal_page_last               1080
_journal_paper_doi               10.1107/S0108270192012976
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H10 Cl2 N2 O2'
_chemical_formula_weight         249.1
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1330(10)
_cell_length_b                   8.834(2)
_cell_length_c                   20.653(3)
_cell_volume                     1119.0(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.2
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_meas      1.47
_exptl_crystal_F_000             512
_cod_data_source_file            du1020.cif
_cod_data_source_block           du1020_structure_1_of_1
_cod_original_cell_volume        1119.0(10)
_cod_database_code               2001581
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .0001(4) .0348(2) .5672
Cl(2) -.4515(3) -.1191(2) .53610(10)
C(3) -.1396(9) .0811(5) .4995(2)
C(4) -.3414(8) .0141(5) .4843(2)
C(5) -.4598(9) .0527(5) .4315(2)
C(6) -.3732(9) .1625(4) .3870(3)
C(7) -.1694(8) .2277(5) .4013(3)
C(8) -.0609(8) .1848(6) .4559(3)
N(9) -.4893(7) .2124(4) .3348(2)
C(10) -.6523(8) .1373(6) .3036(2)
O(11) -.7187(6) .0139(3) .3170(2)
N(12) -.7319(8) .2113(5) .2488(3)
C(13) -.9465(12) .1768(8) .2256(4)
O(14) -.6682(7) .3669(4) .2420(2)
C(15) -.5480(12) .3845(8) .1839(3)
H(1) -.602(8) -.007(5) .421(3)
H(2) -.101(8) .318(5) .372(3)
H(3) .056(8) .215(4) .465(3)
H(4) -.456(8) .285(5) .322(2)
H(5) -.955(8) .082(4) .205(2)
H(6) -1.010(9) .245(5) .238(3)
H(7) -.966(9) .212(5) .169(2)
H(8) -.416(9) .326(4) .164(4)
H(9) -.664(9) .352(5) .142(3)
H(10) -.473(9) .453(5) .172(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(12) C(10) O(11) 119.7(5)
N(9) C(10) O(11) 125.8(5)
C(4) C(3) Cl(1) 121.9(4)
C(4) C(3) C(8) 116.3(4)
C(8) C(3) Cl(1) 121.8(4)
C(3) C(4) Cl(2) 119.5(4)
C(3) C(4) C(5) 123.1(4)
C(5) C(4) Cl(2) 117.4(4)
C(4) C(5) C(6) 119.1(4)
C(5) C(6) C(7) 118.0(5)
C(5) C(6) N(9) 122.0(4)
C(7) C(6) N(9) 119.8(5)
C(6) C(7) C(8) 119.6(5)
C(3) C(8) C(7) 123.8(5)
C(10) N(12) C(13) 119.5(5)
C(10) N(12) O(14) 115.6(4)
C(13) N(12) O(14) 114.9(5)
C(10) N(9) C(6) 126.8(4)
C(15) O(14) N(12) 109.2(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(10) N(9) 1.361(6)
C(10) O(11) 1.196(6)
C(10) N(12) 1.395(7)
C(13) N(12) 1.433(9)
C(15) O(14) 1.417(8)
C(3) Cl(1) 1.690(5)
C(3) C(4) 1.407(6)
C(3) C(8) 1.372(7)
C(4) Cl(2) 1.727(5)
C(4) C(5) 1.353(6)
C(5) C(6) 1.437(7)
C(6) C(7) 1.407(7)
C(6) N(9) 1.365(6)
C(7) C(8) 1.363(8)
N(12) O(14) 1.435(7)
