#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100011.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_2100011
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  304
_journal_page_last  311
_chemical_formula_moiety  'C14 H10 Cr N2'
_chemical_formula_sum  'C14 H10 Cr N2'
_chemical_formula_weight  258.24
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.7300(5)
_cell_length_b  12.0887(8)
_cell_length_c  11.1762(8)
_cell_angle_alpha  90.00
_cell_angle_beta  91.6830(10)
_cell_angle_gamma  90.00
_cell_volume  1043.92(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.643
_diffrn_ambient_temperature  120(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cr1 0.04345(3) 0.75146(2) 0.93561(2) 0.01128(8) Uani d . 1 . . Cr
  N1 -0.3609(2) 0.51400(15) 0.87685(16) 0.0258(4) Uani d . 1 . . N
  N2 -0.0860(2) 0.52292(15) 0.65612(16) 0.0258(4) Uani d . 1 . . N
  C1 -0.1888(2) 0.66959(14) 0.98524(15) 0.0148(3) Uani d . 1 . . C
  C2 -0.0529(2) 0.64107(15) 1.06843(15) 0.0161(3) Uani d . 1 . . C
  C3 0.0421(2) 0.72575(16) 1.12641(16) 0.0174(3) Uani d . 1 . . C
  C4 0.0049(2) 0.83751(16) 1.10249(16) 0.0183(3) Uani d . 1 . . C
  C5 -0.1295(2) 0.86610(15) 1.01993(16) 0.0172(3) Uani d . 1 . . C
  C6 -0.2267(2) 0.78284(15) 0.95990(16) 0.0153(3) Uani d . 1 . . C
  C7 -0.2835(2) 0.58377(15) 0.92391(17) 0.0179(3) Uani d . 1 . . C
  C8 0.0919(2) 0.67404(15) 0.76786(15) 0.0151(3) Uani d . 1 . . C
  C9 0.2242(2) 0.64241(15) 0.85240(16) 0.0159(3) Uani d . 1 . . C
  C10 0.3166(2) 0.72568(16) 0.91566(16) 0.0176(3) Uani d . 1 . . C
  C11 0.2796(2) 0.83835(16) 0.89506(17) 0.0194(4) Uani d . 1 . . C
  C12 0.1483(2) 0.86904(15) 0.81068(16) 0.0180(3) Uani d . 1 . . C
  C13 0.0530(2) 0.78747(16) 0.74723(15) 0.0165(3) Uani d . 1 . . C
  C14 -0.0070(2) 0.59033(16) 0.70591(16) 0.0186(3) Uani d . 1 . . C
  H2 -0.023(3) 0.565(2) 1.084(2) 0.028(6) Uiso d . 1 . . H
  H3 0.141(3) 0.705(2) 1.179(2) 0.032(7) Uiso d . 1 . . H
  H4 0.078(3) 0.8996(19) 1.141(2) 0.019(6) Uiso d . 1 . . H
  H5 -0.153(3) 0.943(2) 1.000(2) 0.024(6) Uiso d . 1 . . H
  H6 -0.324(3) 0.805(2) 0.900(2) 0.028(6) Uiso d . 1 . . H
  H9 0.251(3) 0.566(2) 0.866(2) 0.027(6) Uiso d . 1 . . H
  H10 0.400(3) 0.704(2) 0.978(2) 0.027(6) Uiso d . 1 . . H
  H11 0.344(3) 0.898(2) 0.944(2) 0.028(6) Uiso d . 1 . . H
  H12 0.119(3) 0.947(2) 0.802(2) 0.022(6) Uiso d . 1 . . H
  H13 -0.046(3) 0.814(2) 0.693(2) 0.036(7) Uiso d . 1 . . H
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
  Cr1 0.01087(13) 0.01296(13) 0.01005(13) -0.00019(9) 0.00075(8) -0.00013(10)
  N1 0.0232(8) 0.0236(8) 0.0303(9) -0.0034(7) -0.0025(7) -0.0013(7)
  N2 0.0273(8) 0.0254(8) 0.0245(8) 0.0029(7) -0.0040(7) -0.0064(7)
  C1 0.0135(7) 0.0172(8) 0.0139(7) -0.0019(6) 0.0029(6) -0.0010(6)
  C2 0.0166(8) 0.0169(8) 0.0150(8) 0.0015(6) 0.0032(6) 0.0045(6)
  C3 0.0151(7) 0.0267(9) 0.0104(7) 0.0002(7) 0.0008(6) 0.0007(7)
  C4 0.0177(8) 0.0234(9) 0.0139(8) -0.0020(7) 0.0044(6) -0.0048(7)
  C5 0.0188(8) 0.0161(8) 0.0169(8) 0.0020(6) 0.0053(6) -0.0016(6)
  C6 0.0113(7) 0.0191(8) 0.0155(8) 0.0021(6) 0.0019(6) 0.0013(6)
  C7 0.0160(8) 0.0174(8) 0.0202(8) -0.0006(6) 0.0008(6) 0.0021(7)
  C8 0.0153(7) 0.0184(8) 0.0115(7) 0.0004(6) 0.0023(6) -0.0020(6)
  C9 0.0145(7) 0.0181(8) 0.0154(8) 0.0023(6) 0.0039(6) 0.0004(7)
  C10 0.0106(7) 0.0274(9) 0.0149(8) -0.0004(6) 0.0025(6) -0.0014(7)
  C11 0.0175(8) 0.0230(9) 0.0179(8) -0.0050(7) 0.0058(6) -0.0010(7)
  C12 0.0216(8) 0.0156(8) 0.0171(8) -0.0006(7) 0.0055(6) 0.0029(7)
  C13 0.0178(8) 0.0207(8) 0.0112(7) 0.0032(7) 0.0027(6) 0.0020(6)
  C14 0.0187(8) 0.0208(8) 0.0162(8) 0.0030(7) -0.0014(6) -0.0027(7)
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
  Cr1 C1 . 2.1374(17) ?
  Cr1 C8 . 2.1383(17) ?
  Cr1 C2 . 2.1457(17) ?
  Cr1 C6 . 2.1477(17) ?
  Cr1 C9 . 2.1521(17) ?
  Cr1 C10 . 2.1522(17) ?
  Cr1 C13 . 2.1532(17) ?
  Cr1 C3 . 2.1553(18) ?
  Cr1 C5 . 2.1608(17) ?
  Cr1 C4 . 2.1639(18) ?
  Cr1 C11 . 2.1652(18) ?
  Cr1 C12 . 2.1665(18) ?
  N1 C7 . 1.152(3) ?
  N2 C14 . 1.152(3) ?
  C1 C2 . 1.425(2) ?
  C1 C6 . 1.427(2) ?
  C1 C7 . 1.433(2) ?
  C2 C3 . 1.407(3) ?
  C3 C4 . 1.405(3) ?
  C4 C5 . 1.412(3) ?
  C5 C6 . 1.414(3) ?
  C8 C13 . 1.421(3) ?
  C8 C9 . 1.424(2) ?
  C8 C14 . 1.434(2) ?
  C9 C10 . 1.412(3) ?
  C10 C11 . 1.409(3) ?
  C11 C12 . 1.414(3) ?
  C12 C13 . 1.410(3) ?