#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/03/2010323.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_2010323
loop_
_publ_author_name
'Sharma, Raj P.'
'Gupta, Vijay'
'Bhasin, Kuldip K.'
'Quir\'os, Miguel '
'Salas, Juan M.'
_publ_section_title
;
Structural Analogues of Ferroverdin.
 Tris(methyl isonitrosoacetoacetato)cobalt(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1878
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C15 H18 Co N3 O12 '
_chemical_formula_sum            'C15 H18 Co N3 O12'
_chemical_formula_weight         491.25
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.550(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.6500(10)
_cell_length_b                   13.8950(10)
_cell_length_c                   13.8920(10)
_cell_measurement_temperature    293
_cell_volume                     2027.0(10)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_density_meas      1.60
_refine_ls_R_factor_obs          0.056
_refine_ls_wR_factor_obs         0.084
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C15 H18 Co N3 O12 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2010323
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
Co 0.0301(3) 0.0363(3) 0.0334(3) -0.0005(2) 0.0025(2) -0.0003(2)
C2A 0.049(3) 0.049(3) 0.046(3) 0.009(2) 0.011(2) 0.004(2)
C3A 0.032(2) 0.043(2) 0.035(2) 0.001(2) 0.003(2) -0.002(2)
N3A 0.031(2) 0.036(2) 0.039(2) 0.0000(10) 0.0040(10) -0.002(2)
O3A 0.057(2) 0.039(2) 0.062(2) 0.009(2) 0.021(2) -0.003(2)
C4A 0.033(2) 0.036(2) 0.037(2) -0.004(2) -0.002(2) 0.000(2)
O4A 0.042(2) 0.037(2) 0.042(2) 0.0020(10) 0.0060(10) -0.0010(10)
C5A 0.058(3) 0.035(2) 0.050(3) 0.001(2) 0.003(2) 0.004(2)
C2B 0.036(2) 0.042(2) 0.055(3) 0.013(2) 0.008(2) 0.001(2)
C3B 0.035(2) 0.037(2) 0.040(2) 0.005(2) 0.004(2) 0.003(2)
N3B 0.033(2) 0.034(2) 0.035(2) -0.0030(10) 0.0020(10) -0.0010(10)
O3B 0.044(2) 0.073(2) 0.040(2) -0.007(2) 0.0040(10) -0.017(2)
C4B 0.042(2) 0.037(2) 0.037(2) 0.005(2) 0.009(2) 0.006(2)
O4B 0.037(2) 0.048(2) 0.035(2) 0.0000(10) 0.0030(10) -0.0030(10)
C5B 0.057(3) 0.057(3) 0.052(3) 0.014(3) 0.011(2) -0.011(2)
C1C 0.098(5) 0.053(3) 0.061(3) 0.001(3) 0.007(3) 0.017(3)
O1C 0.057(2) 0.052(2) 0.062(2) -0.001(2) 0.005(2) 0.020(2)
C2C 0.043(3) 0.042(2) 0.041(2) 0.002(2) 0.001(2) -0.002(2)
O2C 0.052(2) 0.068(2) 0.064(2) 0.017(2) 0.001(2) 0.007(2)
C3C 0.035(2) 0.042(2) 0.036(2) 0.000(2) 0.003(2) -0.001(2)
N3C 0.038(2) 0.034(2) 0.039(2) -0.005(2) 0.004(2) -0.002(2)
O3C 0.049(2) 0.046(2) 0.058(2) -0.012(2) -0.002(2) 0.009(2)
C4C 0.034(2) 0.049(2) 0.032(2) -0.001(2) 0.003(2) -0.001(2)
O4C 0.036(2) 0.043(2) 0.040(2) -0.0060(10) 0.0030(10) 0.0000(10)
C5C 0.037(2) 0.079(4) 0.043(3) -0.009(3) -0.004(2) 0.012(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_thermal_displace_type
_atom_site_occupancy
Co 0.05856(5) 0.16735(4) 0.06819(4) 0.0336(2) Uani .
C1A -0.2090(10) 0.0250(10) 0.4146(9) 0.066(3) Uiso 0.5
H11A -0.2520(10) -0.0360(10) 0.4099(9) 0.098(6) Uiso 0.5
H12A -0.1480(10) 0.0270(10) 0.4737(9) 0.098(6) Uiso 0.5
H13A -0.2700(10) 0.0760(10) 0.4154(9) 0.098(6) Uiso 0.5
C1A' -0.1630(10) 0.0400(10) 0.4482(9) 0.077(4) Uiso 0.5
H14A -0.1800(10) -0.0250(10) 0.4673(9) 0.098(6) Uiso 0.5
H15A -0.1040(10) 0.0700(10) 0.4994(9) 0.098(6) Uiso 0.5
H16A -0.2410(10) 0.0760(10) 0.4364(9) 0.098(6) Uiso 0.5
O1A -0.1444(7) 0.0393(4) 0.3325(5) 0.047(2) Uiso 0.5
O1A' -0.1063(9) 0.0364(5) 0.3614(7) 0.062(2) Uiso 0.5
C2A -0.0783(5) 0.1226(4) 0.3276(4) 0.048(2) Uani .
O2A -0.0670(10) 0.1863(6) 0.3859(7) 0.064(3) Uiso 0.5
O2A' -0.1030(10) 0.1967(5) 0.3646(7) 0.060(3) Uiso 0.5
C3A -0.0159(4) 0.1174(3) 0.2398(3) 0.0370(10) Uani .
N3A -0.0096(3) 0.1953(3) 0.1827(3) 0.0350(10) Uani .
O3A -0.0524(3) 0.2756(2) 0.1997(2) 0.0510(10) Uani .
C4A 0.0419(4) 0.0341(3) 0.2047(3) 0.0360(10) Uani .
O4A 0.0871(3) 0.0429(2) 0.1271(2) 0.0410(10) Uani .
C5A 0.0585(5) -0.0609(3) 0.2547(4) 0.049(2) Uani .
H51A 0.0915(5) -0.0562(3) 0.3231(4) 0.098(6) Uiso .
H52A 0.1191(5) -0.0935(3) 0.2222(4) 0.098(6) Uiso .
H53A -0.0199(5) -0.0964(3) 0.2455(4) 0.098(6) Uiso .
C1B 0.6267(8) 0.2160(9) 0.2123(8) 0.058(3) Uiso 0.5
H11B 0.6440(8) 0.2555(9) 0.2697(8) 0.098(6) Uiso 0.5
H12B 0.6484(8) 0.1504(9) 0.2293(8) 0.098(6) Uiso 0.5
H13B 0.6764(8) 0.2381(9) 0.1650(8) 0.098(6) Uiso 0.5
C1B' 0.6364(9) 0.2453(9) 0.1706(9) 0.061(3) Uiso 0.5
H14B 0.6646(9) 0.3052(9) 0.2013(9) 0.098(6) Uiso 0.5
H15B 0.6526(9) 0.1941(9) 0.2174(9) 0.098(6) Uiso 0.5
H16B 0.6816(9) 0.2332(9) 0.1175(9) 0.098(6) Uiso 0.5
O1B 0.4915(6) 0.2210(5) 0.1709(5) 0.047(2) Uiso 0.5
O1B' 0.4996(6) 0.2493(4) 0.1336(5) 0.047(2) Uiso 0.5
C2B 0.4526(4) 0.1684(3) 0.0897(4) 0.0440(10) Uani .
O2B 0.5209(7) 0.1210(5) 0.0462(6) 0.046(2) Uiso 0.5
O2B' 0.5190(8) 0.1014(6) 0.0751(7) 0.064(3) Uiso 0.5
C3B 0.3124(4) 0.1665(3) 0.0614(3) 0.0380(10) Uani .
N3B 0.2296(3) 0.1983(2) 0.1184(2) 0.0350(10) Uani .
O3B 0.2624(3) 0.2379(3) 0.1977(2) 0.0530(10) Uani .
C4B 0.2486(4) 0.1260(3) -0.0285(3) 0.0390(10) Uani .
O4B 0.1290(3) 0.1251(2) -0.0427(2) 0.0410(10) Uani .
C5B 0.3165(5) 0.0856(4) -0.1053(4) 0.055(2) Uani .
H51B 0.3668(5) 0.1358(4) -0.1273(4) 0.098(6) Uiso .
H52B 0.2571(5) 0.0616(4) -0.1596(4) 0.098(6) Uiso .
H53B 0.3712(5) 0.0343(4) -0.0776(4) 0.098(6) Uiso .
C1C -0.0874(7) 0.4996(4) -0.2117(4) 0.071(2) Uani .
H11C -0.0049(7) 0.5195(4) -0.2231(4) 0.098(6) Uiso .
H12C -0.1202(7) 0.5462(4) -0.1712(4) 0.098(6) Uiso .
H13C -0.1441(7) 0.4944(4) -0.2729(4) 0.098(6) Uiso .
O1C -0.0497(3) 0.4156(3) -0.1514(3) 0.0580(10) Uani .
C2C -0.1408(4) 0.3764(3) -0.1092(3) 0.0430(10) Uani .
O2C -0.2485(4) 0.4048(3) -0.1185(3) 0.0620(10) Uani .
C3C -0.0939(4) 0.2908(3) -0.0490(3) 0.0380(10) Uani .
N3C 0.0218(3) 0.2874(2) 0.0078(3) 0.0370(10) Uani .
O3C 0.0970(3) 0.3558(2) 0.0185(2) 0.0520(10) Uani .
C4C -0.1654(4) 0.2045(4) -0.0430(3) 0.0380(10) Uani .
O4C -0.1130(3) 0.1365(2) 0.0075(2) 0.0400(10) Uani .
C5C -0.2981(5) 0.1901(5) -0.0950(4) 0.054(2) Uani .
H51C -0.3104(5) 0.1991(5) -0.1645(4) 0.098(6) Uiso .
H52C -0.3445(5) 0.2385(5) -0.0662(4) 0.098(6) Uiso .
H53C -0.3285(5) 0.1275(5) -0.0806(4) 0.098(6) Uiso .
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
C1A H11A . 0.96000 no
C1A H12A . 0.96000 no
C1A H13A . 0.96000 no
C1A' H14A . 0.96000 no
C1A' H15A . 0.96000 no
C1A' H16A . 0.96000 no
C1A O1A . 1.44(2) no
C1A' O1A' . 1.43(2) no
O1A C2A . 1.361(8) no
O1A' C2A . 1.337(9) no
C2A O2A . 1.190(10) no
C2A O2A' . 1.200(10) no
C2A C3A . 1.486(7) no
Co N3A . 1.895(4) yes
C3A N3A . 1.349(6) no
N3A O3A . 1.243(5) no
C3A C4A . 1.433(6) no
Co O4A . 1.916(3) yes
C4A O4A . 1.256(6) no
C4A C5A . 1.489(6) no
C5A H51A . 0.96000 no
C5A H52A . 0.96000 no
C5A H53A . 0.96000 no
C1B H11B . 0.96000 no
C1B H12B . 0.96000 no
C1B H13B . 0.96000 no
C1B' H14B . 0.96000 no
C1B' H15B . 0.96000 no
C1B' H16B . 0.96000 no
C1B O1B . 1.460(10) no
C1B' O1B' . 1.460(10) no
O1B C2B . 1.350(8) no
O1B' C2B . 1.335(8) no
C2B O2B . 1.214(9) no
C2B O2B' . 1.210(10) no
C2B C3B . 1.480(6) no
Co N3B . 1.889(3) yes
C3B N3B . 1.354(6) no
N3B O3B . 1.229(5) no
C3B C4B . 1.434(6) no
Co O4B . 1.914(3) yes
C4B O4B . 1.257(5) no
C4B C5B . 1.494(7) no
C5B H51B . 0.96000 no
C5B H52B . 0.96000 no
C5B H53B . 0.96000 no
C1C H11C . 0.96000 no
C1C H12C . 0.96000 no
C1C H13C . 0.96000 no
C1C O1C . 1.453(7) no
O1C C2C . 1.330(6) no
C2C O2C . 1.199(6) no
C2C C3C . 1.492(6) no
Co N3C . 1.879(3) yes
C3C N3C . 1.348(5) no
N3C O3C . 1.237(5) no
C3C C4C . 1.431(7) no
Co O4C . 1.929(3) yes
C4C O4C . 1.251(5) no
C4C C5C . 1.491(6) no
C5C H51C . 0.96000 no
C5C H52C . 0.96000 no
C5C H53C . 0.96000 no