#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012038.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_2012038
loop_
_publ_author_name
'George, Sumod'
'Nangia, Ashwini'
'Lynch, Vincent M.'
_publ_section_title
;
4-Biphenylylurea
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              777
_journal_page_last               778
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C13 H12 N2 O'
_chemical_formula_sum            'C13 H12 N2 O'
_chemical_formula_weight         212.25
_chemical_melting_point          447.0(10)
_chemical_name_common
;
4-Biphenylylurea
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3700(4)
_cell_length_b                   13.0330(5)
_cell_length_c                   17.5210(6)
_cell_measurement_temperature    123(2)
_cell_volume                     2139.70(10)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      1.293
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_chemical_melting_point' value '446-448 K' was changed to
'447.0(10)' - 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               2012038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
O1 .0213(5) .0386(6) .0354(5) -.0003(4) -.0040(4) .0019(4)
N13 .0200(6) .0297(6) .0264(6) -.0010(4) .0016(4) .0042(5)
N15 .0330(7) .0339(7) .0353(7) -.0015(5) -.0027(5) .0072(5)
C12 .0236(6) .0277(7) .0254(6) -.0013(5) .0048(5) -.0027(5)
C11 .0214(6) .0254(6) .0292(7) .0025(5) .0021(5) -.0019(5)
C10 .0225(6) .0252(6) .0219(6) -.0018(5) -.0026(5) -.0012(5)
C14 .0243(6) .0270(6) .0211(6) -.0011(5) -.0055(5) -.0037(5)
C9 .0225(6) .0311(7) .0246(6) .0004(5) .0046(5) -.0014(5)
C7 .0241(6) .0241(6) .0222(6) -.0008(5) -.0009(5) -.0041(5)
C6 .0197(6) .0276(6) .0238(6) -.0003(5) -.0003(5) -.0006(5)
C5 .0253(6) .0290(7) .0262(6) .0010(5) .0005(5) -.0018(5)
C8 .0236(6) .0271(7) .0263(6) .0041(5) .0015(5) -.0022(5)
C4 .0261(7) .0266(7) .0384(8) .0014(5) -.0003(6) .0009(6)
C3 .0249(7) .0357(7) .0350(7) -.0012(6) -.0016(5) .0107(6)
C1 .0314(7) .0300(7) .0270(7) .0010(6) .0012(5) -.0031(5)
C2 .0301(7) .0450(8) .0242(7) -.0010(6) .0011(5) .0029(6)
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
O1 .09302(10) .38606(7) .22197(5) .0318(2) Uani d . 1 . O
N13 -.13751(12) .44387(9) .21879(6) .0254(3) Uani d . 1 . N
N15 -.08108(14) .29902(10) .28721(7) .0341(3) Uani d . 1 . N
C12 -.02170(13) .62435(9) .06599(7) .0256(3) Uani d . 1 . C
H12A .05024 .63126 .02978 .031 Uiso calc R 1 . H
C11 -.01861(13) .54120(10) .11561(7) .0254(3) Uani d . 1 . C
H11A .05477 .49334 .11249 .030 Uiso calc R 1 . H
C10 -.12575(13) .52978(9) .17000(7) .0232(3) Uani d . 1 . C
C14 -.03360(13) .37785(9) .24112(7) .0241(3) Uani d . 1 . C
C9 -.23309(13) .60366(10) .17471(7) .0261(3) Uani d . 1 . C
H9A -.30425 .59728 .21140 .031 Uiso calc R 1 . H
C7 -.12988(13) .69770(9) .06909(7) .0235(3) Uani d . 1 . C
C6 -.13492(12) .78520(10) .01452(7) .0237(3) Uani d . 1 . C
C5 -.16329(13) .88472(10) .03978(8) .0268(3) Uani d . 1 . C
H5A -.17878 .89656 .09147 .032 Uiso calc R 1 . H
C8 -.23452(13) .68651(10) .12513(7) .0257(3) Uani d . 1 . C
H8A -.30637 .73542 .12927 .031 Uiso calc R 1 . H
C4 -.16871(14) .96593(10) -.01086(8) .0304(3) Uani d . 1 . C
H4A -.18747 1.03180 .00692 .036 Uiso calc R 1 . H
C3 -.14628(14) .94947(11) -.08793(8) .0319(3) Uani d . 1 . C
H3A -.14972 1.00416 -.12198 .038 Uiso calc R 1 . H
C1 -.11267(14) .76948(10) -.06350(8) .0295(3) Uani d . 1 . C
H1A -.09372 .70376 -.08155 .035 Uiso calc R 1 . H
C2 -.11862(15) .85105(12) -.11422(8) .0331(3) Uani d . 1 . C
H2A -.10402 .83974 -.16605 .040 Uiso calc R 1 . H
H13A -.2201(17) .4320(11) .2376(8) .027(4) Uiso d . 1 . H
H15B -.181(2) .2934(13) .2984(10) .048(5) Uiso d . 1 . H
H15A -.014(2) .2528(16) .3082(12) .064(6) 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
O1 C14 . 1.238(2) ?
N13 C14 . 1.357(2) ?
N13 C10 . 1.413(2) ?
N13 H13A . .86(2) ?
N15 C14 . 1.380(2) ?
N15 H15B . .96(2) ?
N15 H15A . .94(2) ?
C12 C11 . 1.390(2) ?
C12 C7 . 1.394(2) ?
C12 H12A . .93 ?
C11 C10 . 1.392(2) ?
C11 H11A . .93 ?
C10 C9 . 1.395(2) ?
C9 C8 . 1.386(2) ?
C9 H9A . .93 ?
C7 C8 . 1.395(2) ?
C7 C6 . 1.489(2) ?
C6 C5 . 1.396(2) ?
C6 C1 . 1.398(2) ?
C5 C4 . 1.382(2) ?
C5 H5A . .93 ?
C8 H8A . .93 ?
C4 C3 . 1.383(2) ?
C4 H4A . .93 ?
C3 C2 . 1.387(2) ?
C3 H3A . .93 ?
C1 C2 . 1.387(2) ?
C1 H1A . .93 ?
C2 H2A . .93 ?