data_2010323
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1875
_journal_page_last  1878
_publ_section_title
;
Structural Analogues of Ferroverdin.
 Tris(methyl isonitrosoacetoacetato)cobalt(III)
;
loop_
_publ_author_name
  'Sharma, Raj P.'
  'Gupta, Vijay'
  'Bhasin, Kuldip K.'
  'Quir\'os, Miguel '
  'Salas, Juan M.'
_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 21/n'
_cell_length_a  10.6500(10)
_cell_length_b  13.8950(10)
_cell_length_c  13.8920(10)
_cell_angle_alpha  90.00000
_cell_angle_beta  99.550(10)
_cell_angle_gamma  90.00000
_cell_volume  2027.0(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.61
_exptl_crystal_density_meas  1.60
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  0.056
_refine_ls_wR_factor_obs  0.084
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_
_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_
_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