#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101011.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_4101011
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053933+
_journal_year                    2006
_chemical_formula_moiety         'C23 H14 Cr N2 O9'
_chemical_formula_sum            'C23 H14 Cr N2 O9'
_chemical_formula_weight         514.36
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.130(15)
_cell_length_b                   12.020(8)
_cell_length_c                   16.008(10)
_cell_measurement_temperature    100(2)
_cell_volume                     4643(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.472
_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               4101011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
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
CrA Cr 0.71695(2) 0.69095(4) 0.48950(4) 0.01584(14) Uani 1 1 d . . .
O11 O 0.53938(11) 0.3883(2) 0.72917(16) 0.0198(6) Uani 1 1 d . . .
O31 O 0.55211(12) 0.3865(2) 0.28884(16) 0.0216(6) Uani 1 1 d . . .
O5A O 0.81946(11) 0.8302(2) 0.4600(2) 0.0380(8) Uani 1 1 d . . .
O1A O 0.76936(14) 0.5849(3) 0.6421(2) 0.0437(9) Uani 1 1 d . . .
O2A O 0.67439(13) 0.8679(2) 0.60815(19) 0.0324(7) Uani 1 1 d . . .
O3A O 0.66172(12) 0.8034(2) 0.3416(2) 0.0314(7) Uani 1 1 d . . .
O4A O 0.76425(12) 0.5121(2) 0.3759(2) 0.0334(8) Uani 1 1 d . . .
O12 O 0.59219(10) 0.5260(2) 0.67870(15) 0.0170(6) Uani 1 1 d . . .
O32 O 0.60815(10) 0.5141(2) 0.34632(16) 0.0176(6) Uani 1 1 d . . .
N21 N 0.61294(11) 0.5403(2) 0.51309(17) 0.0129(6) Uani 1 1 d . . .
N61 N 0.41587(11) 0.0105(2) 0.4993(2) 0.0187(6) Uani 1 1 d . . .
C21 C 0.65114(13) 0.5988(3) 0.5055(2) 0.0141(7) Uani 1 1 d . . .
C61 C 0.38952(15) -0.0695(3) 0.4938(3) 0.0266(8) Uani 1 1 d . . .
C5A C 0.78108(15) 0.7770(3) 0.4713(3) 0.0228(9) Uani 1 1 d . . .
C1A C 0.75046(17) 0.6225(3) 0.5845(3) 0.0240(9) Uani 1 1 d . . .
C2A C 0.68979(16) 0.8014(3) 0.5632(3) 0.0217(9) Uani 1 1 d . . .
C3A C 0.68193(16) 0.7620(3) 0.3963(3) 0.0190(8) Uani 1 1 d . . .
C4A C 0.74670(16) 0.5779(3) 0.4182(3) 0.0194(9) Uani 1 1 d . . .
C2 C 0.57447(13) 0.4560(3) 0.5111(2) 0.0119(7) Uani 1 1 d . . .
C1 C 0.55142(14) 0.4060(3) 0.5824(2) 0.0130(8) Uani 1 1 d . . .
C9 C 0.51770(14) 0.3175(3) 0.5537(2) 0.0130(8) Uani 1 1 d . . .
C8 C 0.48845(15) 0.2428(3) 0.6039(2) 0.0149(8) Uani 1 1 d . . .
H8 H 0.4897 0.2581 0.6621 0.018 Uiso 1 1 calc R . .
C7 C 0.45794(16) 0.1499(3) 0.5819(2) 0.0137(8) Uani 1 1 d . . .
H7 H 0.4421 0.1090 0.6268 0.016 Uiso 1 1 calc R . .
C6 C 0.44760(13) 0.1090(3) 0.5020(2) 0.0161(7) Uani 1 1 d . . .
C5 C 0.46345(16) 0.1496(3) 0.4248(2) 0.0192(9) Uani 1 1 d . . .
H5 H 0.4511 0.1081 0.3779 0.023 Uiso 1 1 calc R . .
C4 C 0.49490(15) 0.2428(3) 0.4069(2) 0.0144(8) Uani 1 1 d . . .
H4 H 0.4997 0.2585 0.3492 0.017 Uiso 1 1 calc R . .
C10 C 0.52062(15) 0.3172(3) 0.4616(2) 0.0131(8) Uani 1 1 d . . .
C3 C 0.55539(15) 0.4058(3) 0.4370(2) 0.0154(8) Uani 1 1 d . . .
C11 C 0.55940(15) 0.4360(3) 0.6703(2) 0.0126(7) Uani 1 1 d . . .
C31 C 0.57068(15) 0.4329(3) 0.3502(2) 0.0147(8) Uani 1 1 d . . .
C13 C 0.60120(17) 0.5636(3) 0.7648(2) 0.0216(9) Uani 1 1 d . . .
H13A H 0.6195 0.5044 0.7978 0.026 Uiso 1 1 calc R . .
H13B H 0.5654 0.5820 0.7916 0.026 Uiso 1 1 calc R . .
C33 C 0.62835(15) 0.5420(3) 0.2633(2) 0.0166(8) Uani 1 1 d . . .
H33A H 0.6324 0.4730 0.2300 0.020 Uiso 1 1 calc R . .
H33B H 0.6653 0.5771 0.2679 0.020 Uiso 1 1 calc R . .
C14 C 0.63741(17) 0.6648(3) 0.7608(3) 0.0251(9) Uani 1 1 d . . .
H14A H 0.6437 0.6932 0.8174 0.038 Uiso 1 1 d R . .
H14B H 0.6192 0.7223 0.7272 0.038 Uiso 1 1 d R . .
H14C H 0.6730 0.6452 0.7353 0.038 Uiso 1 1 d R . .
C34 C 0.58981(18) 0.6194(3) 0.2195(3) 0.0257(9) Uani 1 1 d . . .
H34A H 0.6055 0.6399 0.1652 0.039 Uiso 1 1 d R . .
H34B H 0.5846 0.6865 0.2534 0.039 Uiso 1 1 d R . .
H34C H 0.5540 0.5826 0.2111 0.039 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
CrA C5A 1.884(4) . ?
CrA C2A 1.893(4) . ?
CrA C1A 1.908(4) . ?
CrA C4A 1.914(4) . ?
CrA C3A 1.916(4) . ?
CrA C21 1.953(3) . ?
O11 C11 1.205(5) . ?
O31 C31 1.216(4) . ?
O5A C5A 1.140(4) . ?
O1A C1A 1.123(5) . ?
O2A C2A 1.138(5) . ?
O3A C3A 1.120(5) . ?
O4A C4A 1.124(5) . ?
O12 C11 1.347(4) . ?
O12 C13 1.467(4) . ?
O32 C31 1.332(4) . ?
O32 C33 1.455(4) . ?
N21 C21 1.166(4) . ?
N21 C2 1.375(4) . ?
N61 C61 1.157(4) . ?
N61 C6 1.410(4) . ?
C2 C1 1.404(5) . ?
C2 C3 1.409(5) . ?
C1 C9 1.417(5) . ?
C1 C11 1.465(5) . ?
C9 C8 1.396(5) . ?
C9 C10 1.476(5) . ?
C8 C7 1.383(5) . ?
C8 H8 0.9500 . ?
C7 C6 1.394(5) . ?
C7 H7 0.9500 . ?
C6 C5 1.383(5) . ?
C5 C4 1.383(6) . ?
C5 H5 0.9500 . ?
C4 C10 1.397(5) . ?
C4 H4 0.9500 . ?
C10 C3 1.412(5) . ?
C3 C31 1.473(5) . ?
C13 C14 1.500(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C33 C34 1.491(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
