data_7051215
_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  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  8.5820(7)
_cell_length_b  17.6497(13)
_cell_length_c  7.3216(6)
_cell_angle_alpha  90.00
_cell_angle_beta  91.720(2)
_cell_angle_gamma  90.00
_cell_volume  1108.50(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.939
_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
C9 C 0.3190(4) 0.54536(19) 0.3298(5) 0.0274(8) Uani 1 1 d . . .
H9 H 0.3224 0.5955 0.2829 0.033 Uiso 1 1 calc R . .
C3 C -0.1656(4) 0.1465(2) 0.5943(5) 0.0304(9) Uani 1 1 d . . .
H3 H -0.2589 0.1176 0.5959 0.037 Uiso 1 1 calc R . .
C5 C 0.1091(4) 0.15884(19) 0.5457(5) 0.0242(8) Uani 1 1 d . . .
H5 H 0.2048 0.1364 0.5127 0.029 Uiso 1 1 calc R . .
C8 C 0.2423(5) 0.5297(2) 0.4893(5) 0.0324(9) Uani 1 1 d . . .
H8 H 0.1923 0.5693 0.5532 0.039 Uiso 1 1 calc R . .
C1 C -0.0290(4) 0.2636(2) 0.6277(5) 0.0279(8) Uani 1 1 d . . .
H1 H -0.0313 0.3160 0.6579 0.033 Uiso 1 1 calc R . .
C7 C 0.2386(4) 0.4568(2) 0.5549(5) 0.0290(8) Uani 1 1 d . . .
H7 H 0.1844 0.4471 0.6637 0.035 Uiso 1 1 calc R . .
C2 C -0.1666(5) 0.2232(2) 0.6325(5) 0.0327(9) Uani 1 1 d . . .
H2 H -0.2611 0.2478 0.6617 0.039 Uiso 1 1 calc R . .
C11 C 0.3815(4) 0.41330(19) 0.3165(5) 0.0232(8) Uani 1 1 d . . .
H11 H 0.4295 0.3724 0.2554 0.028 Uiso 1 1 calc R . .
C12 C 0.4688(4) 0.49601(19) 0.0714(5) 0.0254(8) Uani 1 1 d . . .
C4 C -0.0230(4) 0.11249(19) 0.5529(5) 0.0242(8) Uani 1 1 d . . .
N8 N 0.3083(3) 0.39848(16) 0.4716(4) 0.0235(6) Uani 1 1 d . . .
C6 C -0.0081(4) 0.03292(19) 0.5156(6) 0.0302(8) Uani 1 1 d . . .
C10 C 0.3910(4) 0.48582(19) 0.2395(5) 0.0231(8) Uani 1 1 d . . .
N1 N 0.1079(3) 0.23308(16) 0.5827(4) 0.0240(6) Uani 1 1 d . . .
Cu1 Cu 0.31050(5) 0.29199(2) 0.57617(6) 0.02530(14) Uani 1 1 d . . .
Br1 Br 0.46631(4) 0.289642(19) 0.86267(5) 0.02312(12) Uani 1 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
C9 0.035(2) 0.0193(17) 0.028(2) 0.0010(15) 0.0032(17) -0.0021(16)
C3 0.0206(19) 0.038(2) 0.033(2) 0.0018(17) 0.0022(16) -0.0074(17)
C5 0.0193(18) 0.0241(18) 0.029(2) 0.0053(15) -0.0001(15) -0.0021(14)
C8 0.040(2) 0.0246(19) 0.033(2) -0.0014(16) 0.0099(19) 0.0035(17)
C1 0.026(2) 0.0294(18) 0.028(2) -0.0054(16) 0.0005(16) 0.0022(16)
C7 0.032(2) 0.031(2) 0.023(2) 0.0034(16) 0.0061(16) -0.0017(17)
C2 0.025(2) 0.042(2) 0.032(2) -0.0032(18) 0.0058(17) -0.0002(17)
C11 0.0237(19) 0.0240(18) 0.0221(19) -0.0025(15) 0.0040(15) -0.0035(15)
C12 0.030(2) 0.0167(16) 0.030(2) 0.0045(15) 0.0016(15) 0.0002(16)
C4 0.0238(19) 0.0228(17) 0.026(2) 0.0042(15) -0.0008(15) -0.0045(15)
N8 0.0223(16) 0.0255(15) 0.0228(16) 0.0012(12) 0.0040(12) -0.0026(12)
C6 0.0216(18) 0.0293(18) 0.040(2) 0.0060(18) -0.0001(16) -0.0059(17)
C10 0.0243(19) 0.0203(17) 0.025(2) 0.0026(14) 0.0029(15) -0.0040(14)
N1 0.0215(16) 0.0252(15) 0.0253(17) 0.0016(12) 0.0005(13) 0.0009(13)
Cu1 0.0266(3) 0.0226(2) 0.0269(3) 0.00215(18) 0.00371(19) -0.00397(19)
Br1 0.02150(19) 0.02511(19) 0.0229(2) -0.00011(15) 0.00313(13) -0.00253(15)
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
C9 C8 1.385(5) . ?
C9 C10 1.396(5) . ?
C3 C2 1.381(5) . ?
C3 C4 1.405(5) . ?
C5 N1 1.338(4) . ?
C5 C4 1.400(5) . ?
C8 C7 1.375(5) . ?
C1 N1 1.343(4) . ?
C1 C2 1.382(5) . ?
C7 N8 1.345(4) . ?
C11 N8 1.340(4) . ?
C11 C10 1.402(5) . ?
C12 C12 1.197(7) 3_665 ?
C12 C10 1.429(4) . ?
C4 C6 1.437(5) . ?
N8 Cu1 2.029(3) . ?
C6 C6 1.193(7) 3_556 ?
N1 Cu1 2.028(3) . ?
Cu1 Br1 2.4538(6) . ?
Cu1 Br1 2.5363(5) 4_565 ?
Br1 Cu1 2.5363(5) 4_566 ?