#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062592.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_4062592
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0343059
_journal_year                    2004
_chemical_formula_sum            'C14 H16 Cr N3 O7 P'
_chemical_formula_weight         421.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_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                   11.836(13)
_cell_length_b                   13.693(14)
_cell_length_c                   22.41(2)
_cell_measurement_temperature    273(2)
_cell_volume                     3633(7)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.541
_cod_original_sg_symbol_H-M      'P c a b'
_cod_database_code               4062592
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_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
Cr1 Cr 1.12596(4) 0.78614(3) 0.33473(2) 0.02311(18) Uani 1 1 d . . .
P1 P 0.97143(6) 0.88750(5) 0.35832(3) 0.0212(2) Uani 1 1 d . . .
N1 N 0.7598(2) 0.94545(17) 0.32956(10) 0.0263(6) Uani 1 1 d . . .
N2 N 0.8958(2) 1.07917(18) 0.34691(11) 0.0271(6) Uani 1 1 d . . .
N3 N 0.80175(19) 0.94717(16) 0.43722(10) 0.0235(6) Uani 1 1 d . . .
O1 O 0.79059(19) 1.19373(15) 0.39284(10) 0.0379(6) Uani 1 1 d . . .
O2 O 0.85541(18) 1.00142(16) 0.52802(9) 0.0352(6) Uani 1 1 d . . .
O3 O 1.32851(19) 0.67431(16) 0.29081(10) 0.0369(6) Uani 1 1 d . . .
O4 O 1.2839(2) 0.96157(17) 0.33978(10) 0.0417(6) Uani 1 1 d . . .
O5 O 1.1812(3) 0.7330(2) 0.46320(12) 0.0653(8) Uani 1 1 d . . .
O6 O 1.0521(2) 0.81955(18) 0.20657(10) 0.0426(6) Uani 1 1 d . . .
O7 O 0.9847(2) 0.60053(19) 0.33232(14) 0.0606(8) Uani 1 1 d . . .
C1 C 0.9968(3) 1.0183(2) 0.34200(13) 0.0261(7) Uani 1 1 d . . .
H1A H 1.0536 1.0428 0.3694 0.031 Uiso 1 1 calc R . .
H1B H 1.0268 1.0242 0.3019 0.031 Uiso 1 1 calc R . .
C2 C 0.9049(2) 0.8877(2) 0.43248(12) 0.0239(7) Uani 1 1 d . . .
H2A H 0.8865 0.8209 0.4432 0.029 Uiso 1 1 calc R . .
H2B H 0.9594 0.9115 0.4613 0.029 Uiso 1 1 calc R . .
C3 C 0.8424(2) 0.8707(2) 0.31402(13) 0.0262(7) Uani 1 1 d . . .
H3A H 0.8603 0.8750 0.2719 0.031 Uiso 1 1 calc R . .
H3B H 0.8109 0.8065 0.3217 0.031 Uiso 1 1 calc R . .
C4 C 0.7970(3) 1.0430(2) 0.31362(14) 0.0306(7) Uani 1 1 d . . .
H4A H 0.7347 1.0879 0.3199 0.037 Uiso 1 1 calc R . .
H4B H 0.8150 1.0437 0.2714 0.037 Uiso 1 1 calc R . .
C5 C 0.7160(2) 0.9347(2) 0.38949(13) 0.0267(7) Uani 1 1 d . . .
H5A H 0.6825 0.8704 0.3933 0.032 Uiso 1 1 calc R . .
H5B H 0.6565 0.9824 0.3955 0.032 Uiso 1 1 calc R . .
C6 C 0.8836(3) 1.1549(2) 0.38557(13) 0.0280(7) Uani 1 1 d . . .
C7 C 0.7836(3) 0.9974(2) 0.48864(13) 0.0269(7) Uani 1 1 d . . .
C8 C 0.9867(3) 1.1908(2) 0.41805(14) 0.0343(8) Uani 1 1 d . . .
H8A H 0.9663 1.2443 0.4435 0.051 Uiso 1 1 calc R . .
H8B H 1.0421 1.2122 0.3896 0.051 Uiso 1 1 calc R . .
H8C H 1.0175 1.1387 0.4417 0.051 Uiso 1 1 calc R . .
C9 C 0.6708(3) 1.0477(3) 0.49644(16) 0.0414(9) Uani 1 1 d . . .
H9A H 0.6674 1.0771 0.5353 0.062 Uiso 1 1 calc R . .
H9B H 0.6112 1.0007 0.4925 0.062 Uiso 1 1 calc R . .
H9C H 0.6624 1.0973 0.4665 0.062 Uiso 1 1 calc R . .
C10 C 1.2506(3) 0.7149(2) 0.30857(13) 0.0263(7) Uani 1 1 d . . .
C11 C 1.2230(3) 0.8975(2) 0.33802(13) 0.0284(7) Uani 1 1 d . . .
C12 C 1.1601(3) 0.7559(2) 0.41557(16) 0.0364(8) Uani 1 1 d . . .
C13 C 1.0824(3) 0.8093(2) 0.25428(15) 0.0290(7) Uani 1 1 d . . .
C14 C 1.0345(3) 0.6719(2) 0.33354(15) 0.0359(8) Uani 1 1 d . . .
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
Cr1 C10 1.863(4) . ?
Cr1 C12 1.902(4) . ?
Cr1 C13 1.902(4) . ?
Cr1 C14 1.903(4) . ?
Cr1 C11 1.910(4) . ?
Cr1 P1 2.3562(19) . ?
P1 C2 1.839(3) . ?
P1 C3 1.836(3) . ?
P1 C1 1.853(3) . ?
N1 C4 1.451(4) . ?
N1 C3 1.458(4) . ?
N1 C5 1.447(4) . ?
N2 C6 1.359(4) . ?
N2 C1 1.462(4) . ?
N2 C4 1.473(4) . ?
N3 C7 1.359(4) . ?
N3 C2 1.471(4) . ?
N3 C5 1.484(4) . ?
O1 C6 1.233(4) . ?
O2 C7 1.227(4) . ?
O3 C10 1.148(4) . ?
O4 C11 1.136(4) . ?
O5 C12 1.140(4) . ?
O6 C13 1.136(4) . ?
O7 C14 1.141(4) . ?
C6 C8 1.504(5) . ?
C7 C9 1.512(5) . ?
