#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/00/2100012.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_2100012
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              304
_journal_page_last               311
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C14 H13 Cr N'
_chemical_formula_sum            'C14 H13 Cr N'
_chemical_formula_weight         247.25
_symmetry_cell_setting           orthorhombic
_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                   12.9628(19)
_cell_length_b                   12.0803(18)
_cell_length_c                   13.610(2)
_cell_measurement_temperature    120(2)
_cell_volume                     2131.3(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.541
_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 
;
_cod_database_code               2100012
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_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 0.02733(4) 0.75470(4) 0.43790(4) 0.0212(2) Uani d . 1 . . Cr
N1 0.2266(2) 0.5167(3) 0.5709(2) 0.0384(8) Uani d . 1 . . N
C1 0.0901(3) 0.6728(3) 0.5620(3) 0.0220(7) Uani d . 1 . . C
C2 0.1205(3) 0.7856(3) 0.5645(3) 0.0243(7) Uani d . 1 . . C
C3 0.0457(3) 0.8684(3) 0.5580(3) 0.0264(8) Uani d . 1 . . C
C4 -0.0586(3) 0.8408(3) 0.5476(3) 0.0292(9) Uani d . 1 . . C
C5 -0.0895(3) 0.7292(3) 0.5472(3) 0.0273(9) Uani d . 1 . . C
C6 -0.0154(3) 0.6443(3) 0.5533(3) 0.0256(8) Uani d . 1 . . C
C7 0.1664(3) 0.5863(3) 0.5669(3) 0.0277(8) Uani d . 1 . . C
C8 0.1099(3) 0.6736(3) 0.3179(2) 0.0265(8) Uani d . 1 . . C
C9 0.1378(3) 0.7857(3) 0.3223(2) 0.0301(9) Uani d . 1 . . C
C10 0.0623(4) 0.8695(3) 0.3222(3) 0.0338(9) Uani d . 1 . . C
C11 -0.0409(3) 0.8426(4) 0.3175(3) 0.0375(11) Uani d . 1 . . C
C12 -0.0719(3) 0.7315(4) 0.3146(3) 0.0334(10) Uani d . 1 . . C
C13 0.0037(3) 0.6466(3) 0.3156(3) 0.0291(9) Uani d . 1 . . C
C14 0.1907(3) 0.5844(3) 0.3142(3) 0.0357(9) Uani d . 1 . . C
H2 0.205(4) 0.802(4) 0.571(3) 0.069(15) Uiso d . 1 . . H
H3 0.066(3) 0.944(3) 0.560(3) 0.036(10) Uiso d . 1 . . H
H4 -0.105(3) 0.901(3) 0.539(2) 0.033(10) Uiso d . 1 . . H
H5 -0.153(3) 0.713(3) 0.537(3) 0.026(10) Uiso d . 1 . . H
H6 -0.039(3) 0.571(3) 0.548(3) 0.034(11) Uiso d . 1 . . H
H9 0.210(3) 0.800(4) 0.333(3) 0.054(14) Uiso d . 1 . . H
H10 0.093(3) 0.953(4) 0.336(3) 0.057(13) Uiso d . 1 . . H
H11 -0.093(3) 0.902(3) 0.319(3) 0.045(12) Uiso d . 1 . . H
H12 -0.129(3) 0.717(3) 0.316(3) 0.025(11) Uiso d . 1 . . H
H13 -0.020(3) 0.579(3) 0.317(2) 0.021(10) Uiso d . 1 . . H
H14A 0.208(3) 0.563(3) 0.243(3) 0.044(12) Uiso d . 1 . . H
H14B 0.164(3) 0.512(3) 0.346(3) 0.050(12) Uiso d . 1 . . H
H14C 0.254(4) 0.606(4) 0.355(4) 0.089(17) 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 0.0199(3) 0.0241(3) 0.0196(3) 0.0007(2) -0.0008(2) 0.0005(2)
N1 0.0333(18) 0.0333(18) 0.049(2) 0.0032(15) -0.0030(16) 0.0055(16)
C1 0.0251(18) 0.0211(16) 0.0198(16) 0.0048(14) -0.0013(15) 0.0010(15)
C2 0.0259(19) 0.0268(17) 0.0202(16) -0.0049(14) -0.0044(16) -0.0005(18)
C3 0.034(2) 0.0189(17) 0.0260(18) -0.0022(15) 0.0005(17) -0.0029(16)
C4 0.032(2) 0.030(2) 0.026(2) 0.0090(17) 0.0062(16) 0.0001(16)
C5 0.0172(17) 0.038(2) 0.026(2) -0.0021(16) 0.0034(15) 0.0011(16)
C6 0.031(2) 0.0218(18) 0.0245(19) -0.0051(15) 0.0030(16) 0.0011(16)
C7 0.0262(19) 0.0258(19) 0.0310(19) 0.0006(15) -0.0025(16) 0.0056(17)
C8 0.030(2) 0.034(2) 0.0156(17) 0.0078(16) 0.0016(14) -0.0041(15)
C9 0.031(2) 0.040(2) 0.0198(18) -0.0074(18) 0.0038(16) 0.0004(18)
C10 0.049(3) 0.030(2) 0.023(2) -0.0011(19) 0.0021(18) 0.0048(16)
C11 0.052(3) 0.042(3) 0.018(2) 0.016(2) -0.0057(18) 0.0012(18)
C12 0.0222(19) 0.057(3) 0.0206(17) -0.006(2) -0.0076(18) -0.0013(19)
C13 0.042(2) 0.025(2) 0.021(2) -0.0060(18) -0.0032(17) -0.0027(16)
C14 0.037(2) 0.034(2) 0.036(2) 0.0043(18) 0.0063(19) -0.003(2)
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 . 2.120(3) ?
Cr1 C4 . 2.133(4) ?
Cr1 C12 . 2.133(4) ?
Cr1 C6 . 2.133(4) ?
Cr1 C2 . 2.138(3) ?
Cr1 C13 . 2.138(4) ?
Cr1 C11 . 2.144(4) ?
Cr1 C5 . 2.145(4) ?
Cr1 C10 . 2.146(4) ?
Cr1 C3 . 2.149(4) ?
Cr1 C9 . 2.160(4) ?
Cr1 C8 . 2.185(3) ?
N1 C7 . 1.148(4) ?
C1 C6 . 1.416(5) ?
C1 C2 . 1.419(5) ?
C1 C7 . 1.440(5) ?
C2 C3 . 1.396(5) ?
C3 C4 . 1.400(5) ?
C4 C5 . 1.406(5) ?
C5 C6 . 1.407(5) ?
C8 C9 . 1.403(6) ?
C8 C13 . 1.416(5) ?
C8 C14 . 1.503(5) ?
C9 C10 . 1.409(6) ?
C10 C11 . 1.378(6) ?
C11 C12 . 1.401(6) ?
C12 C13 . 1.418(6) ?