#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010212.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_2010212
loop_
_publ_author_name
'Elerman, Yalcin'
'Kabak, Mehmet'
'Svoboda, Ingrid'
'Geselle, Marcus'
_publ_section_title
;
{Tris[N-(salicylidene)-2-aminoethyl]amine}cobalt(III)
Acetonitrile Hemihydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1694
_journal_page_last               1696
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C29 H31 Co N5 O3.5'
_chemical_formula_weight         564.53
_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                   13.627(3)
_cell_length_b                   16.619(6)
_cell_length_c                   23.942(4)
_cell_measurement_temperature    301(2)
_cell_volume                     5422.(3)
_diffrn_ambient_temperature      301(2)
_exptl_crystal_density_diffrn    1.383
_refine_ls_R_factor_obs          0.0510
_refine_ls_wR_factor_obs         0.1316
_[local]_cod_chemical_formula_sum_orig 'C29 H31 Co1 N5 O3.5'
_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               2010212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
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
Co1 0.0348(4) 0.0432(4) 0.0332(4) -0.0005(3) -0.0019(3) 0.0024(3)
O1 0.053(2) 0.044(2) 0.035(2) -0.0036(15) -0.0005(15) 0.0021(15)
O2 0.052(2) 0.057(2) 0.036(2) 0.000(2) -0.005(2) -0.005(2)
O3 0.037(2) 0.057(2) 0.042(2) -0.003(2) -0.0012(15) 0.012(2)
N1 0.049(3) 0.057(3) 0.064(3) -0.002(2) -0.008(2) 0.000(2)
N2 0.035(2) 0.039(2) 0.044(2) 0.002(2) -0.003(2) -0.002(2)
N3 0.035(2) 0.046(2) 0.042(2) 0.002(2) -0.002(2) 0.002(2)
N4 0.042(2) 0.052(3) 0.040(2) -0.005(2) 0.001(2) 0.007(2)
C1 0.061(4) 0.045(3) 0.070(4) -0.005(3) -0.007(3) -0.004(3)
C2 0.048(3) 0.041(3) 0.055(3) 0.003(2) -0.001(2) -0.003(2)
C3 0.030(3) 0.050(3) 0.041(3) 0.004(2) -0.002(2) -0.009(3)
C4 0.034(3) 0.046(3) 0.037(3) 0.001(2) -0.001(2) -0.002(2)
C5 0.029(2) 0.049(3) 0.037(3) 0.000(2) -0.002(2) 0.003(2)
C6 0.049(3) 0.046(3) 0.049(3) -0.001(2) -0.002(2) 0.000(3)
C7 0.055(3) 0.053(3) 0.058(3) -0.005(3) -0.002(3) 0.023(3)
C8 0.064(4) 0.076(4) 0.035(3) -0.004(3) -0.002(2) 0.011(3)
C9 0.051(3) 0.063(4) 0.037(3) -0.003(3) 0.000(2) -0.007(3)
C10 0.040(3) 0.065(4) 0.053(3) -0.005(3) -0.008(2) -0.002(3)
C11 0.033(3) 0.061(3) 0.044(3) 0.009(2) -0.005(2) -0.003(2)
C12 0.041(3) 0.050(3) 0.048(3) 0.004(3) 0.005(2) 0.004(3)
C13 0.060(3) 0.045(3) 0.034(3) 0.010(2) 0.005(2) 0.004(2)
C14 0.074(4) 0.042(3) 0.028(3) 0.000(3) 0.003(3) 0.005(2)
C15 0.092(4) 0.062(4) 0.041(3) 0.016(3) -0.018(3) -0.001(3)
C16 0.140(7) 0.067(4) 0.036(3) 0.028(4) -0.015(4) -0.008(3)
C17 0.110(6) 0.082(5) 0.041(3) 0.042(4) 0.004(4) -0.011(3)
C18 0.074(4) 0.069(4) 0.055(4) 0.019(3) 0.009(3) 0.000(3)
C19 0.047(3) 0.063(4) 0.081(4) -0.018(3) -0.002(3) 0.013(3)
C20 0.044(3) 0.063(4) 0.055(3) -0.007(3) 0.007(3) 0.016(3)
C21 0.047(3) 0.046(3) 0.040(3) 0.002(2) -0.001(2) 0.003(3)
C22 0.045(3) 0.043(3) 0.035(3) 0.003(2) -0.004(2) -0.002(2)
C23 0.034(3) 0.046(3) 0.036(3) 0.001(2) -0.005(2) -0.004(2)
C24 0.045(3) 0.061(4) 0.041(3) 0.003(3) -0.002(2) -0.004(3)
C25 0.041(3) 0.073(4) 0.055(3) 0.008(3) -0.007(3) -0.015(3)
C26 0.057(4) 0.067(4) 0.054(3) 0.011(3) -0.016(3) 0.008(3)
C27 0.054(3) 0.052(3) 0.043(3) 0.007(3) -0.005(2) 0.001(3)
N5 0.099(6) 0.197(10) 0.181(9) 0.039(7) -0.035(6) -0.063(9)
C28 0.135(9) 0.136(10) 0.104(7) -0.005(8) -0.014(6) -0.042(7)
C29 0.143(9) 0.085(7) 0.200(12) 0.018(6) -0.079(8) -0.022(8)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.11890(4) 0.89206(4) 0.15663(2) 0.0371(2) Uani d . 1 . Co
O1 0.0966(2) 0.7921(2) 0.19211(13) 0.0439(8) Uani d . 1 . O
O2 0.1052(2) 0.8328(2) 0.08962(13) 0.0484(9) Uani d . 1 . O
O3 -0.0196(2) 0.9033(2) 0.15504(13) 0.0453(8) Uani d . 1 . O
N1 0.2875(3) 1.0450(3) 0.1935(2) 0.0565(12) Uani d . 1 . N
N2 0.1088(3) 0.9535(2) 0.2253(2) 0.0394(9) Uani d . 1 . N
N3 0.2577(3) 0.8689(2) 0.16593(15) 0.0410(10) Uani d . 1 . N
N4 0.1424(3) 0.9843(2) 0.1074(2) 0.0446(10) Uani d . 1 . N
C1 0.2144(4) 1.0730(3) 0.2335(2) 0.0585(14) Uani d . 1 . C
H1A 0.2127(4) 1.1313(3) 0.2322(2) 0.059(3) Uiso calc R 1 . H
H1B 0.2359(4) 1.0577(3) 0.2707(2) 0.059(3) Uiso calc R 1 . H
C2 0.1104(4) 1.0420(3) 0.2252(2) 0.0481(13) Uani d . 1 . C
H2A 0.0687(4) 1.0620(3) 0.2549(2) 0.059(3) Uiso calc R 1 . H
H2B 0.0848(4) 1.0617(3) 0.1900(2) 0.059(3) Uiso calc R 1 . H
C3 0.0929(3) 0.9218(3) 0.2736(2) 0.0403(12) Uani d . 1 . C
H3 0.087(3) 0.960(3) 0.308(2) 0.041(12) Uiso d . 1 . H
C4 0.0909(3) 0.8384(3) 0.2870(2) 0.0390(11) Uani d . 1 . C
C5 0.0932(3) 0.7775(3) 0.2459(2) 0.0385(11) Uani d . 1 . C
C6 0.0918(4) 0.6970(3) 0.2634(2) 0.0479(12) Uani d . 1 . C
H6 0.0923(4) 0.6560(3) 0.2369(2) 0.059(3) Uiso calc R 1 . H
C7 0.0898(4) 0.6780(3) 0.3188(2) 0.0552(14) Uani d . 1 . C
H7 0.0897(4) 0.6242(3) 0.3294(2) 0.059(3) Uiso calc R 1 . H
C8 0.0879(4) 0.7366(4) 0.3594(2) 0.0583(15) Uani d . 1 . C
H8 0.0870(4) 0.7225(4) 0.3970(2) 0.059(3) Uiso calc R 1 . H
C9 0.0872(4) 0.8157(3) 0.3439(2) 0.0506(13) Uani d . 1 . C
H9 0.0844(4) 0.8553(3) 0.3713(2) 0.059(3) Uiso calc R 1 . H
C10 0.3537(4) 0.9821(3) 0.2076(2) 0.0527(14) Uani d . 1 . C
H10A 0.3864(4) 0.9972(3) 0.2421(2) 0.059(3) Uiso calc R 1 . H
H10B 0.4036(4) 0.9798(3) 0.1788(2) 0.059(3) Uiso calc R 1 . H
C11 0.3132(3) 0.8979(3) 0.2152(2) 0.0463(13) Uani d . 1 . C
H11A 0.3672(3) 0.8612(3) 0.2224(2) 0.059(3) Uiso calc R 1 . H
H11B 0.2705(3) 0.8972(3) 0.2476(2) 0.059(3) Uiso calc R 1 . H
C12 0.3056(4) 0.8222(3) 0.1331(2) 0.0462(12) Uani d . 1 . C
H12 0.374(4) 0.817(3) 0.1422(19) 0.039(12) Uiso d . 1 . H
C13 0.2712(4) 0.7845(3) 0.0832(2) 0.0464(13) Uani d . 1 . C
C14 0.1722(4) 0.7901(3) 0.0656(2) 0.0477(13) Uani d . 1 . C
C15 0.1460(5) 0.7446(4) 0.0171(2) 0.065(2) Uani d . 1 . C
H15 0.0815(5) 0.7447(4) 0.0046(2) 0.059(3) Uiso calc R 1 . H
C16 0.2150(6) 0.7011(4) -0.0107(2) 0.081(2) Uani d . 1 . C
H16 0.1957(6) 0.6716(4) -0.0418(2) 0.059(3) Uiso calc R 1 . H
C17 0.3116(6) 0.6988(4) 0.0051(2) 0.078(2) Uani d . 1 . C
H17 0.3575(6) 0.6704(4) -0.0158(2) 0.059(3) Uiso calc R 1 . H
C18 0.3386(5) 0.7389(4) 0.0517(2) 0.066(2) Uani d . 1 . C
H18 0.4036(5) 0.7364(4) 0.0634(2) 0.059(3) Uiso calc R 1 . H
C19 0.2816(4) 1.0730(4) 0.1368(2) 0.064(2) Uani d . 1 . C
H19A 0.3467(4) 1.0894(4) 0.1250(2) 0.059(3) Uiso calc R 1 . H
H19B 0.2401(4) 1.1204(4) 0.1360(2) 0.059(3) Uiso calc R 1 . H
C20 0.2419(4) 1.0126(3) 0.0942(2) 0.0542(14) Uani d . 1 . C
H20A 0.2414(4) 1.0375(3) 0.0576(2) 0.059(3) Uiso calc R 1 . H
H20B 0.2858(4) 0.9666(3) 0.0926(2) 0.059(3) Uiso calc R 1 . H
C21 0.0729(4) 1.0176(3) 0.0794(2) 0.0442(12) Uani d . 1 . C
H21 0.085(4) 1.062(3) 0.056(2) 0.066(17) Uiso d . 1 . H
C22 -0.0298(3) 1.0057(3) 0.0846(2) 0.0411(12) Uani d . 1 . C
C23 -0.0708(3) 0.9496(3) 0.1223(2) 0.0386(11) Uani d . 1 . C
C24 -0.1739(4) 0.9443(3) 0.1247(2) 0.0490(13) Uani d . 1 . C
H24 -0.2031(4) 0.9072(3) 0.1486(2) 0.059(3) Uiso calc R 1 . H
C25 -0.2323(4) 0.9935(3) 0.0920(2) 0.0565(15) Uani d . 1 . C
H25 -0.3003(4) 0.9902(3) 0.0951(2) 0.059(3) Uiso calc R 1 . H
C26 -0.1916(4) 1.0473(3) 0.0549(2) 0.0593(15) Uani d . 1 . C
H26 -0.2313(4) 1.0796(3) 0.0327(2) 0.059(3) Uiso calc R 1 . H
C27 -0.0920(4) 1.0523(3) 0.0514(2) 0.0498(13) Uani d . 1 . C
H27 -0.0645(4) 1.0880(3) 0.0259(2) 0.059(3) Uiso calc R 1 . H
N5 0.0489(6) 0.0834(7) 0.3735(4) 0.159(4) Uani d . 1 . N
C28 0.0736(8) 0.1542(8) 0.3688(4) 0.125(4) Uani d . 1 . C
C29 0.1172(8) 0.2254(6) 0.3589(5) 0.143(4) Uani d G 1 . C
H29A 0.083(8) 0.269(6) 0.377(5) 0.28(5) Uiso calc G 1 . H
H29B 0.101(8) 0.225(8) 0.3199(12) 0.28(5) Uiso calc G 1 . H
H29C 0.1866(16) 0.233(8) 0.363(5) 0.28(5) Uiso calc G 1 . H
O4 0.4896(14) 0.9588(10) 0.0245(7) 0.198(7) Uiso d P 0.50 . O
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
Co1 O1 . 1.891(3) yes
Co1 O2 . 1.891(3) yes
Co1 O3 . 1.897(3) yes
Co1 N2 . 1.940(4) yes
Co1 N3 . 1.943(4) yes
Co1 N4 . 1.959(4) yes
O1 C5 . 1.312(6) yes
O2 C14 . 1.291(6) yes
O3 C23 . 1.302(5) yes
N1 C10 . 1.422(6) yes
N1 C19 . 1.436(7) yes
N1 C1 . 1.460(7) yes
N2 C3 . 1.289(6) yes
N2 C2 . 1.471(6) yes
N3 C12 . 1.283(6) yes
N3 C11 . 1.482(6) yes
N4 C21 . 1.286(6) yes
N4 C20 . 1.470(6) yes
C1 C2 . 1.521(7) ?
C3 C4 . 1.424(7) ?
C4 C9 . 1.414(7) ?
C4 C5 . 1.412(6) ?
C5 C6 . 1.403(7) ?
C6 C7 . 1.363(7) ?
C7 C8 . 1.377(8) ?
C8 C9 . 1.365(8) ?
C10 C11 . 1.516(7) ?
C12 C13 . 1.427(7) ?
C13 C18 . 1.409(7) ?
C13 C14 . 1.416(7) ?
C14 C15 . 1.431(7) ?
C15 C16 . 1.359(9) ?
C16 C17 . 1.370(9) ?
C17 C18 . 1.351(8) ?
C19 C20 . 1.529(7) ?
C21 C22 . 1.418(7) ?
C22 C27 . 1.397(7) ?
C22 C23 . 1.413(7) ?
C23 C24 . 1.409(7) ?
C24 C25 . 1.384(7) ?
C25 C26 . 1.376(7) ?
C26 C27 . 1.361(7) ?
N5 C28 . 1.229(14) ?
C28 C29 . 1.346(14) ?
O4 O4 5_675 1.83(3) ?