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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051214.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_7051214
_journal_name_full  'New Journal of Chemistry'
_journal_year      2001
loop_
_publ_author_name
'Bosch, E.'
_publ_section_title
;
Crystal structure of kinetic
;
_chemical_formula_sum 'C12 H8 Br Cu N2'
_chemical_formula_weight  323.65
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a  7.2313(12)
_cell_length_b  8.9917(15)
_cell_length_c  9.4175(16)
_cell_angle_alpha  84.667(3)
_cell_angle_beta  81.705(3)
_cell_angle_gamma  73.315(3)
_cell_volume  579.57(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.855
_diffrn_ambient_temperature  173(2)
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20574(6) 0.62500(5) 0.46200(5) 0.03398(19) Uani 1 1 d . . .
Cu1 Cu 0.13903(7) 0.37328(7) 0.55629(5) 0.0338(2) Uani 1 1 d . . .
N1 N 0.1571(4) 0.3501(4) 0.7697(3) 0.0249(7) Uani 1 1 d . . .
N2 N -0.6887(5) 0.2074(4) 1.4260(3) 0.0292(7) Uani 1 1 d . . .
C1 C 0.2930(5) 0.3891(4) 0.8281(4) 0.0269(8) Uani 1 1 d . . .
H1 H 0.3858 0.4294 0.7669 0.032 Uiso 1 1 calc R . .
C2 C 0.3036(6) 0.3732(5) 0.9741(5) 0.0306(9) Uani 1 1 d . . .
H2 H 0.4036 0.4008 1.0115 0.037 Uiso 1 1 calc R . .
C3 C 0.1682(6) 0.3167(5) 1.0665(4) 0.0283(8) Uani 1 1 d . . .
H3 H 0.1708 0.3082 1.1675 0.034 Uiso 1 1 calc R . .
C4 C 0.0281(5) 0.2729(4) 1.0054(4) 0.0244(8) Uani 1 1 d . . .
C5 C 0.0291(5) 0.2917(4) 0.8576(4) 0.0255(8) Uani 1 1 d . . .
H5 H -0.0661 0.2615 0.8163 0.031 Uiso 1 1 calc R . .
C6 C -0.1220(6) 0.2160(5) 1.0922(4) 0.0266(8) Uani 1 1 d . . .
C7 C -0.2516(5) 0.1756(5) 1.1601(4) 0.0274(8) Uani 1 1 d . . .
C8 C -0.4164(5) 0.1355(5) 1.2430(4) 0.0265(8) Uani 1 1 d . . .
C9 C -0.5273(5) 0.2320(5) 1.3499(4) 0.0267(8) Uani 1 1 d . . .
H9 H -0.4870 0.3188 1.3698 0.032 Uiso 1 1 calc R . .
C10 C -0.4743(6) 0.0078(5) 1.2170(5) 0.0363(10) Uani 1 1 d . . .
H10 H -0.4037 -0.0592 1.1434 0.044 Uiso 1 1 calc R . .
C11 C -0.6351(7) -0.0216(5) 1.2988(5) 0.0400(11) Uani 1 1 d . . .
H11 H -0.6749 -0.1104 1.2845 0.048 Uiso 1 1 calc R . .
C12 C -0.7373(6) 0.0810(5) 1.4020(5) 0.0338(10) Uani 1 1 d . . .
H12 H -0.8477 0.0601 1.4586 0.041 Uiso 1 1 calc R . .
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
Br1 0.0256(2) 0.0449(3) 0.0373(3) 0.00621(18) -0.00543(17) -0.02076(19)
Cu1 0.0294(3) 0.0515(4) 0.0233(3) -0.0032(2) 0.0056(2) -0.0196(2)
N1 0.0211(14) 0.0297(17) 0.0230(16) -0.0020(13) 0.0027(12) -0.0083(13)
N2 0.0242(16) 0.044(2) 0.0205(16) 0.0011(14) 0.0010(13) -0.0140(15)
C1 0.0230(18) 0.0241(19) 0.034(2) 0.0013(16) 0.0007(16) -0.0096(15)
C2 0.0283(19) 0.029(2) 0.038(2) 0.0026(17) -0.0094(17) -0.0127(17)
C3 0.0284(19) 0.031(2) 0.025(2) 0.0011(16) -0.0040(16) -0.0087(16)
C4 0.0196(16) 0.0252(18) 0.0259(19) -0.0007(15) 0.0020(14) -0.0050(14)
C5 0.0187(16) 0.034(2) 0.0242(19) -0.0054(16) 0.0015(14) -0.0095(16)
C6 0.0235(18) 0.031(2) 0.0230(19) -0.0011(15) -0.0005(15) -0.0054(15)
C7 0.0224(18) 0.034(2) 0.0222(19) 0.0012(16) -0.0005(15) -0.0046(16)
C8 0.0178(16) 0.033(2) 0.027(2) 0.0065(16) -0.0008(15) -0.0076(15)
C9 0.0225(17) 0.039(2) 0.0235(19) 0.0002(16) -0.0039(15) -0.0157(16)
C10 0.033(2) 0.029(2) 0.042(2) -0.0032(18) 0.0066(19) -0.0041(17)
C11 0.036(2) 0.027(2) 0.057(3) -0.0022(19) 0.004(2) -0.0139(18)
C12 0.0271(19) 0.038(2) 0.036(2) 0.0071(18) 0.0035(17) -0.0164(18)
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
Br1 Cu1 2.5048(7) . ?
Br1 Cu1 2.5193(8) 2_566 ?
Cu1 N1 2.020(3) . ?
Cu1 N2 2.028(3) 1_654 ?
Cu1 Br1 2.5193(8) 2_566 ?
Cu1 Cu1 2.8098(12) 2_566 ?
N1 C1 1.335(5) . ?
N1 C5 1.339(5) . ?
N2 C12 1.329(5) . ?
N2 C9 1.342(5) . ?
N2 Cu1 2.028(3) 1_456 ?
C1 C2 1.380(6) . ?
C2 C3 1.389(5) . ?
C3 C4 1.397(6) . ?
C4 C5 1.386(5) . ?
C4 C6 1.446(5) . ?
C6 C7 1.183(5) . ?
C7 C8 1.444(5) . ?
C8 C10 1.383(6) . ?
C8 C9 1.393(6) . ?
C10 C11 1.376(6) . ?
C11 C12 1.382(6) . ?
_cod_database_code 7051214