#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/8/8101507.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_8101507
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Crystal structure of 3-Bromo-1-[(2-Methylphenylimino)methyl]phenol
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Yeap, Guan-Yeow'
  'Sandro, Calogero'
  'Teoh, Siang-Guan'
  'Teo, Soon-Beng'
_chemical_formula_sum  'C14 H12 Br N O'
_chemical_formula_weight  290.16
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  15.951(2)
_cell_length_b  4.6070(10)
_cell_length_c  17.294(2)
_cell_angle_alpha  90.00
_cell_angle_beta  103.70(10)
_cell_angle_gamma  90.00
_cell_volume  1234.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.561
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0359
_refine_ls_wR_factor_obs  0.1044
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Br  Br 0.53410(2)  0.25874(6) 0.15180(2)  0.0692(2) Uani 1 d . .
O1  O  0.17555(13) -0.2372(4)  0.07203(14)  0.0618(5) Uani 1 d . .
N1  N  0.21958(12) -0.5465(4) -0.03745(11)  0.0463(4) Uani 1 d . .
C1  C  0.42056(15)  0.1013(5)  0.12473(13)  0.0493(5) Uani 1 d . .
C2  C  0.3616(2)  0.1910(6)  0.1665(2)  0.0543(6) Uani 1 d . .
C3  C  0.2794(2)  0.0769(6)  0.14777(14)  0.0542(6) Uani 1 d . .
C4  C  0.25531(15) -0.1297(5)  0.08757(14)  0.0468(5) Uani 1 d . .
C5  C  0.3163(2)  -0.2174(5)  0.04510(14)  0.0440(5) Uani 1 d . .
C6  C  0.3990(2)  -0.0989(5)  0.06460(14)  0.0479(5) Uani 1 d . .
C7  C  0.2937(2)  -0.4297(5) -0.01838(13)  0.0462(5) Uani 1 d . .
C8  C  0.19553(9)  -0.7509(3) -0.10014(8)  0.0439(5) Uani 1 d G .
C9  C  0.25241(8)  -0.8555(4) -0.14327(10)  0.0520(5) Uani 1 d G .
C10  C  0.22394(10) -1.0528(4) -0.20466(9)  0.0573(6) Uani 1 d G .
C11  C  0.13859(11) -1.1456(4) -0.22293(9)  0.0623(7) Uani 1 d G .
C12  C  0.08172(8)  -1.0411(4) -0.17980(10)  0.0591(6) Uani 1 d G .
C13  C  0.11019(9)  -0.8437(4) -0.11840(9)  0.0503(5) Uani 1 d G .
C14  C  0.0470(2)  -0.7360(8) -0.0714(3)  0.0653(8) Uani 1 d . .
H1O  H  0.1756(27)  -0.3688(103) 0.0326(27)  0.115(14) Uiso 1 d . .
H2  H  0.3764(19)  0.3291(70)  0.2070(19)  0.062(8)  Uiso 1 d . .
H3  H  0.2368(18)  0.1301(67)  0.1755(17)  0.060(7)  Uiso 1 d . .
H6  H  0.4405(18)  -0.1612(65)  0.0322(17)  0.055(7)  Uiso 1 d . .
H7  H  0.3395(20)  -0.4896(65) -0.0455(18)  0.080(9)  Uiso 1 d . .
H9  H  0.3121(21)  -0.7932(59) -0.1312(19)  0.063(9)  Uiso 1 d . .
H10  H  0.2649(20)  -1.1363(69) -0.2351(18)  0.070(8)  Uiso 1 d . .
H11  H  0.1176(24)  -1.2720(55) -0.2640(22)  0.061(9)  Uiso 1 d . .
H12  H  0.0205(20)  -1.0966(71) -0.1910(18)  0.076(9)  Uiso 1 d . .
H14A H  0.0057(31)  -0.8407(94) -0.0779(26)  0.103(14) Uiso 1 d . .
H14B H  0.0683(30)  -0.7658(63) -0.0078(29)  0.092(13) Uiso 1 d . .
H14C H  0.0374(23)  -0.5267(108) -0.0798(22) 0.108(13) Uiso 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br 0.0557(2) 0.0768(3) 0.0698(3) -0.00745(13) 0.00405(15) -0.01071(12)
O1 0.0526(11) 0.0713(13) 0.0664(12) -0.0112(9) 0.0242(9) -0.0057(8)
N1 0.0491(10) 0.0470(10) 0.0431(10) 0.0023(8) 0.0118(8) 0.0001(8)
C1 0.0497(12) 0.0515(13) 0.0439(12) 0.0030(10) 0.0056(9) -0.0008(10)
C2 0.067(2) 0.0545(14) 0.0392(13) -0.0027(10) 0.0087(11) 0.0038(12)
C3 0.0613(14) 0.0587(15) 0.0462(13) -0.0036(11) 0.0200(11) 0.0045(11)
C4 0.0498(12) 0.0475(12) 0.0442(12) 0.0036(10) 0.0133(9) 0.0053(10)
C5 0.0487(12) 0.0451(12) 0.0385(11) 0.0042(8) 0.0110(9) 0.0045(9)
C6 0.0479(12) 0.0500(13) 0.0461(12) -0.0003(10) 0.0119(10) 0.0041(10)
C7 0.0498(12) 0.0479(12) 0.0427(12) 0.0020(9) 0.0145(10) 0.0027(10)
C8 0.0517(13) 0.0412(11) 0.0387(11) 0.0059(8) 0.0107(9) 0.0004(9)
C9 0.0553(14) 0.0533(13) 0.0491(14) -0.0004(11) 0.0157(11) -0.0038(11)
C10 0.071(2) 0.0533(14) 0.0507(14) -0.0021(11) 0.0203(12) -0.0009(12)
C11 0.073(2) 0.0547(14) 0.052(2) -0.0061(12) 0.0017(13) -0.0041(14)
C12 0.0536(14) 0.0590(15) 0.059(2) 0.0020(12) 0.0015(12) -0.0058(12)
C13 0.0484(13) 0.0501(12) 0.0516(13) 0.0076(11) 0.0102(10) 0.0020(10)
C14 0.0490(15) 0.075(2) 0.075(2) 0.0000(15) 0.0215(14) -0.0037(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br C1 1.904(3) . ?
O1 C4 1.332(4) . ?
N1 C7 1.270(3) . ?
N1 C8 1.418(2) . ?
C1 C6 1.371(4) . ?
C1 C2 1.379(4) . ?
C2 C3 1.378(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.409(4) . ?
C5 C6 1.393(4) . ?
C5 C7 1.451(4) . ?
C8 C9 1.39 . ?
C8 C13 1.39 . ?
C9 C10 1.39 . ?
C10 C11 1.39 . ?
C11 C12 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.519(4) . ?