#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101009.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_4101009
loop_
_publ_author_name
'Holovics, Thomas C.'
'Robinson, Randall E.'
'Weintrob, Edward C.'
'Toriyama, Masaharu'
'Lushington, Gerald H.'
'Barybin, Mikhail V.'
_publ_section_title
;
The 2,6-Diisocyanoazulene Motif: Synthesis and Efficient
 Mono- and Heterobimetallic Complexation with Controlled
 Orientation of the Azulenic Dipole
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053933+
_journal_year                    2006
_chemical_formula_moiety         'C28 H14 Cr2 N2 O14'
_chemical_formula_sum            'C28 H14 Cr2 N2 O14'
_chemical_formula_weight         706.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.171(4)
_cell_angle_beta                 94.690(4)
_cell_angle_gamma                90.315(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2166(10)
_cell_length_b                   15.089(2)
_cell_length_c                   16.799(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1499.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.564
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4101009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
CrB Cr 1.56773(7) 0.68526(3) 0.17446(3) 0.04558(18) Uani 1 1 d . . .
CrA Cr 0.09876(8) 0.06807(3) 0.33158(3) 0.05100(18) Uani 1 1 d . . .
O12 O 0.5139(4) 0.29455(16) 0.45203(12) 0.0605(6) Uani 1 1 d . . .
O11 O 0.7687(4) 0.40812(17) 0.48706(13) 0.0656(7) Uani 1 1 d . . .
O5B O 1.7695(5) 0.8531(2) 0.14224(19) 0.0873(9) Uani 1 1 d . . .
O2B O 1.3888(5) 0.82114(19) 0.32459(17) 0.0764(7) Uani 1 1 d . . .
O1B O 1.9794(4) 0.6770(2) 0.2824(2) 0.0801(8) Uani 1 1 d . . .
O4B O 1.7450(5) 0.5495(2) 0.02307(19) 0.0871(9) Uani 1 1 d . . .
O3B O 1.1636(5) 0.6974(3) 0.06507(19) 0.0908(9) Uani 1 1 d . . .
O5A O -0.1015(6) -0.0965(2) 0.3702(3) 0.1058(11) Uani 1 1 d . . .
O1A O 0.5175(5) 0.0519(2) 0.4322(2) 0.0920(9) Uani 1 1 d . . .
O2A O -0.0573(5) 0.1992(2) 0.4899(2) 0.0948(9) Uani 1 1 d . . .
O3A O -0.3183(5) 0.0831(2) 0.2308(2) 0.0960(10) Uani 1 1 d . . .
O4A O 0.2608(5) -0.0625(2) 0.1747(2) 0.0925(9) Uani 1 1 d . . .
O31 O 0.4478(5) 0.2705(2) 0.05781(15) 0.0974(11) Uani 1 1 d . . .
O32 O 0.2543(4) 0.19950(19) 0.12666(14) 0.0738(8) Uani 1 1 d . . .
N61 N 1.3170(4) 0.52741(18) 0.21542(16) 0.0524(6) Uani 1 1 d . . .
N21 N 0.3389(4) 0.22982(17) 0.29322(15) 0.0451(6) Uani 1 1 d . . .
C61 C 1.4202(5) 0.5843(2) 0.20041(18) 0.0475(7) Uani 1 1 d . . .
C21 C 0.2395(5) 0.1710(2) 0.30668(18) 0.0460(7) Uani 1 1 d . . .
C5B C 1.6926(6) 0.7892(2) 0.1520(2) 0.0588(8) Uani 1 1 d . . .
C2B C 1.4542(5) 0.7695(2) 0.2684(2) 0.0520(7) Uani 1 1 d . . .
C1B C 1.8243(5) 0.6783(2) 0.2422(2) 0.0542(8) Uani 1 1 d . . .
C4B C 1.6801(6) 0.6010(3) 0.0800(2) 0.0613(9) Uani 1 1 d . . .
C3B C 1.3157(6) 0.6937(3) 0.1060(2) 0.0590(8) Uani 1 1 d . . .
C5A C -0.0238(6) -0.0343(3) 0.3570(3) 0.0721(11) Uani 1 1 d . . .
C1A C 0.3619(6) 0.0570(3) 0.3948(2) 0.0628(9) Uani 1 1 d . . .
C2A C -0.0014(6) 0.1503(3) 0.4304(3) 0.0661(9) Uani 1 1 d . . .
C3A C -0.1622(6) 0.0794(2) 0.2689(3) 0.0641(9) Uani 1 1 d . . .
C4A C 0.2010(6) -0.0132(3) 0.2338(3) 0.0632(9) Uani 1 1 d . . .
C6 C 1.1491(5) 0.47360(19) 0.22903(19) 0.0462(7) Uani 1 1 d . . .
C7 C 1.1384(5) 0.4734(2) 0.31149(19) 0.0498(7) Uani 1 1 d . . .
H7 H 1.2502 0.5056 0.3494 0.060 Uiso 1 1 calc R . .
C8 C 0.9839(5) 0.4318(2) 0.34453(18) 0.0476(7) Uani 1 1 d . . .
H8 H 1.0052 0.4409 0.4019 0.057 Uiso 1 1 calc R . .
C9 C 0.8025(4) 0.37873(19) 0.30503(16) 0.0400(6) Uani 1 1 d . . .
C1 C 0.6518(5) 0.33749(19) 0.34384(17) 0.0416(6) Uani 1 1 d . . .
C2 C 0.5007(4) 0.28510(18) 0.28072(17) 0.0408(6) Uani 1 1 d . . .
C3 C 0.5403(5) 0.2955(2) 0.20247(17) 0.0434(6) Uani 1 1 d . . .
C10 C 0.7291(5) 0.35197(19) 0.21546(16) 0.0413(6) Uani 1 1 d . . .
C4 C 0.8269(5) 0.3762(2) 0.15297(19) 0.0538(8) Uani 1 1 d . . .
H4 H 0.7571 0.3536 0.0995 0.065 Uiso 1 1 calc R . .
C5 C 1.0157(5) 0.4299(2) 0.15900(19) 0.0561(8) Uani 1 1 d . . .
H5 H 1.0559 0.4367 0.1090 0.067 Uiso 1 1 calc R . .
C11 C 0.6563(5) 0.3514(2) 0.43406(18) 0.0477(7) Uani 1 1 d . . .
C13 C 0.4910(6) 0.3075(2) 0.5407(2) 0.0627(9) Uani 1 1 d D . .
H13A H 0.6305 0.3233 0.5726 0.075 Uiso 1 1 calc R . .
H13B H 0.4357 0.2506 0.5484 0.075 Uiso 1 1 calc R . .
C14 C 0.3375(6) 0.3846(3) 0.5709(2) 0.0770(11) Uani 1 1 d D . .
H14A H 0.3194 0.3933 0.6289 0.115 Uiso 1 1 d R . .
H14B H 0.2003 0.3688 0.5388 0.115 Uiso 1 1 d R . .
H14C H 0.3948 0.4409 0.5642 0.115 Uiso 1 1 d R . .
C31 C 0.4149(6) 0.2544(2) 0.1214(2) 0.0589(8) Uani 1 1 d . . .
C33 C 0.1217(8) 0.1548(4) 0.0481(3) 0.0994(17) Uani 1 1 d D . .
H33A H 0.2013 0.1064 0.0118 0.119 Uiso 1 1 calc R . .
H33B H 0.0826 0.2000 0.0191 0.119 Uiso 1 1 calc R . .
C34 C -0.0783(8) 0.1140(4) 0.0709(4) 0.130(2) Uani 1 1 d D . .
H34A H -0.1758 0.0899 0.0217 0.195 Uiso 1 1 d R . .
H34B H -0.1475 0.1614 0.1113 0.195 Uiso 1 1 d R . .
H34C H -0.0388 0.0648 0.0941 0.195 Uiso 1 1 d R . .
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
CrB C3B 1.894(4) . ?
CrB C5B 1.895(3) . ?
CrB C2B 1.900(3) . ?
CrB C1B 1.904(4) . ?
CrB C4B 1.903(4) . ?
CrB C61 1.948(3) . ?
CrA C5A 1.892(4) . ?
CrA C4A 1.896(4) . ?
CrA C3A 1.897(4) . ?
CrA C2A 1.909(4) . ?
CrA C1A 1.912(4) . ?
CrA C21 1.944(3) . ?
O12 C11 1.341(3) . ?
O12 C13 1.463(4) . ?
O11 C11 1.207(4) . ?
O5B C5B 1.134(4) . ?
O2B C2B 1.138(4) . ?
O1B C1B 1.135(4) . ?
O4B C4B 1.145(4) . ?
O3B C3B 1.134(5) . ?
O5A C5A 1.139(4) . ?
O1A C1A 1.126(4) . ?
O2A C2A 1.135(5) . ?
O3A C3A 1.129(5) . ?
O4A C4A 1.142(5) . ?
O31 C31 1.195(4) . ?
O32 C31 1.319(4) . ?
O32 C33 1.471(4) . ?
N61 C61 1.166(4) . ?
N61 C6 1.393(3) . ?
N21 C21 1.165(4) . ?
N21 C2 1.371(3) . ?
C6 C5 1.372(4) . ?
C6 C7 1.393(4) . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C1 1.422(4) . ?
C9 C10 1.470(4) . ?
C1 C2 1.402(4) . ?
C1 C11 1.465(4) . ?
C2 C3 1.410(4) . ?
C3 C10 1.410(4) . ?
C3 C31 1.473(4) . ?
C10 C4 1.391(4) . ?
C4 C5 1.402(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C13 C14 1.505(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C33 C34 1.510(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
