#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/26/2202640.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_2202640
loop_
_publ_author_name
'Dong-Dong Lin'
'Yu Liu'
'Duan-Jun Xu'
_publ_section_title
;
Tetrakis(benzimidazole-\kN)(malonato-\k^2^O,O')cobalt(II)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m771
_journal_page_last               m773
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Co (C3 H2 O4) (C7 H6 N2)4]'
_chemical_formula_moiety         'C31 H26 Co N8 O4'
_chemical_formula_sum            'C31 H26 Co N8 O4'
_chemical_formula_weight         633.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.444(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2068(12)
_cell_length_b                   25.0492(16)
_cell_length_c                   13.8555(13)
_cell_measurement_temperature    295(2)
_cell_volume                     3013.2(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.396
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2202640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.43452(3) 0.145631(13) 0.41332(2) 0.02684(10) Uani d . 1 . . Co
O1 0.33190(19) 0.10648(7) 0.50578(13) 0.0372(4) Uani d . 1 . . O
O2 0.1777(2) 0.09822(8) 0.59632(16) 0.0515(5) Uani d . 1 . . O
O3 0.37999(19) 0.21523(7) 0.47396(13) 0.0378(4) Uani d . 1 . . O
O4 0.2632(2) 0.26317(7) 0.56000(14) 0.0432(5) Uani d . 1 . . O
N11 0.8971(2) 0.12291(10) 0.60727(18) 0.0476(6) Uani d . 1 . . N
H11 0.9894 0.1140 0.6121 0.057 Uiso calc R 1 . . H
N13 0.6481(2) 0.14071(9) 0.53555(16) 0.0376(5) Uani d . 1 . . N
N21 0.6475(3) 0.22281(10) 0.21847(17) 0.0483(6) Uani d . 1 . . N
H21 0.6642 0.2250 0.1611 0.058 Uiso calc R 1 . . H
N23 0.5536(2) 0.19254(9) 0.33624(15) 0.0358(5) Uani d . 1 . . N
N31 0.5808(3) -0.01106(10) 0.3742(2) 0.0653(8) Uani d . 1 . . N
H31 0.6295 -0.0391 0.4038 0.078 Uiso calc R 1 . . H
N33 0.4830(2) 0.07062(8) 0.35698(16) 0.0377(5) Uani d . 1 . . N
N41 0.0224(3) 0.18216(10) 0.17191(18) 0.0500(6) Uani d . 1 . . N
H41 -0.0315 0.2046 0.1273 0.060 Uiso calc R 1 . . H
N43 0.2224(2) 0.14783(9) 0.29398(16) 0.0385(5) Uani d . 1 . . N
C1 0.2260(3) 0.12385(10) 0.53656(19) 0.0334(6) Uani d . 1 . . C
C2 0.1554(3) 0.17827(10) 0.5000(2) 0.0364(6) Uani d . 1 . . C
H2A 0.0919 0.1756 0.4286 0.044 Uiso calc R 1 . . H
H2B 0.0890 0.1882 0.5387 0.044 Uiso calc R 1 . . H
C3 0.2747(3) 0.22196(10) 0.51143(18) 0.0314(6) Uani d . 1 . . C
C12 0.7767(3) 0.12673(11) 0.5212(2) 0.0410(6) Uani d . 1 . . C
H12 0.7833 0.1201 0.4568 0.049 Uiso calc R 1 . . H
C14 0.6039(3) 0.16449(12) 0.7018(2) 0.0438(7) Uani d . 1 . . C
H14 0.4996 0.1723 0.6730 0.053 Uiso calc R 1 . . H
C15 0.6787(4) 0.16920(14) 0.8055(2) 0.0547(8) Uani d . 1 . . C
H15 0.6239 0.1808 0.8471 0.066 Uiso calc R 1 . . H
C16 0.8334(4) 0.15712(16) 0.8495(2) 0.0673(10) Uani d . 1 . . C
H16 0.8800 0.1607 0.9199 0.081 Uiso calc R 1 . . H
C17 0.9195(4) 0.14003(15) 0.7915(2) 0.0640(9) Uani d . 1 . . C
H17 1.0233 0.1315 0.8211 0.077 Uiso calc R 1 . . H
C18 0.8454(3) 0.13607(11) 0.6872(2) 0.0426(7) Uani d . 1 . . C
C19 0.6891(3) 0.14767(11) 0.64135(19) 0.0356(6) Uani d . 1 . . C
C22 0.5631(3) 0.18557(11) 0.2449(2) 0.0408(6) Uani d . 1 . . C
H22 0.5157 0.1574 0.2023 0.049 Uiso calc R 1 . . H
C24 0.6794(3) 0.26330(12) 0.4683(2) 0.0458(7) Uani d . 1 . . C
H24 0.6415 0.2512 0.5188 0.055 Uiso calc R 1 . . H
C25 0.7733(4) 0.30748(13) 0.4837(2) 0.0592(9) Uani d . 1 . . C
H25 0.7990 0.3254 0.5460 0.071 Uiso calc R 1 . . H
C26 0.8308(4) 0.32622(15) 0.4090(3) 0.0660(10) Uani d . 1 . . C
H26 0.8947 0.3560 0.4228 0.079 Uiso calc R 1 . . H
C27 0.7956(4) 0.30180(14) 0.3159(3) 0.0603(9) Uani d . 1 . . C
H27 0.8322 0.3146 0.2653 0.072 Uiso calc R 1 . . H
C28 0.7020(3) 0.25676(12) 0.3006(2) 0.0421(7) Uani d . 1 . . C
C29 0.6433(3) 0.23761(11) 0.37456(19) 0.0360(6) Uani d . 1 . . C
C32 0.5630(3) 0.03383(11) 0.4197(2) 0.0489(7) Uani d . 1 . . C
H32 0.6037 0.0388 0.4901 0.059 Uiso calc R 1 . . H
C34 0.3557(4) 0.06445(13) 0.1634(2) 0.0539(8) Uani d . 1 . . C
H34 0.3105 0.0981 0.1540 0.065 Uiso calc R 1 . . H
C35 0.3374(5) 0.03078(15) 0.0822(3) 0.0774(11) Uani d . 1 . . C
H35 0.2781 0.0418 0.0169 0.093 Uiso calc R 1 . . H
C36 0.4058(6) -0.01994(16) 0.0953(3) 0.0916(14) Uani d . 1 . . C
H36 0.3933 -0.0414 0.0383 0.110 Uiso calc R 1 . . H
C37 0.4901(5) -0.03839(15) 0.1896(3) 0.0814(12) Uani d . 1 . . C
H37 0.5341 -0.0722 0.1986 0.098 Uiso calc R 1 . . H
C38 0.5074(4) -0.00444(11) 0.2717(2) 0.0532(8) Uani d . 1 . . C
C39 0.4440(3) 0.04673(11) 0.2604(2) 0.0413(6) Uani d . 1 . . C
C42 0.1678(3) 0.18911(11) 0.2344(2) 0.0406(6) Uani d . 1 . . C
H42 0.2243 0.2200 0.2354 0.049 Uiso calc R 1 . . H
C44 0.0902(4) 0.06027(13) 0.3074(3) 0.0604(9) Uani d . 1 . . C
H47 0.1737 0.0448 0.3572 0.072 Uiso calc R 1 . . H
C45 -0.0487(4) 0.03403(15) 0.2691(3) 0.0791(11) Uani d . 1 . . C
H46 -0.0600 0.0006 0.2947 0.095 Uiso calc R 1 . . H
C46 -0.1734(4) 0.05690(18) 0.1920(3) 0.0827(12) Uani d . 1 . . C
H45 -0.2654 0.0380 0.1675 0.099 Uiso calc R 1 . . H
C47 -0.1639(4) 0.10582(16) 0.1521(3) 0.0677(10) Uani d . 1 . . C
H44 -0.2465 0.1206 0.1005 0.081 Uiso calc R 1 . . H
C48 -0.0247(3) 0.13259(12) 0.1923(2) 0.0463(7) Uani d . 1 . . C
C49 0.1008(3) 0.11084(11) 0.2688(2) 0.0429(7) Uani d . 1 . . C
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 0.02617(17) 0.02967(18) 0.02670(17) 0.00307(15) 0.01149(13) 0.00153(15)
O1 0.0352(10) 0.0380(10) 0.0429(10) 0.0089(8) 0.0192(8) 0.0044(8)
O2 0.0465(11) 0.0525(13) 0.0680(14) 0.0117(9) 0.0357(10) 0.0239(11)
O3 0.0344(9) 0.0391(10) 0.0454(11) -0.0018(8) 0.0205(8) -0.0019(8)
O4 0.0467(11) 0.0441(11) 0.0445(11) -0.0051(9) 0.0229(9) -0.0138(9)
N11 0.0289(12) 0.0657(17) 0.0490(14) 0.0058(11) 0.0141(11) 0.0035(12)
N13 0.0315(11) 0.0485(14) 0.0356(12) 0.0052(10) 0.0150(9) 0.0019(10)
N21 0.0570(15) 0.0619(16) 0.0350(13) -0.0100(12) 0.0274(11) -0.0006(12)
N23 0.0375(12) 0.0415(13) 0.0307(11) -0.0016(10) 0.0146(10) -0.0006(9)
N31 0.087(2) 0.0335(15) 0.0652(18) 0.0167(14) 0.0125(16) 0.0073(13)
N33 0.0429(12) 0.0357(12) 0.0359(12) 0.0051(10) 0.0149(10) 0.0047(10)
N41 0.0452(14) 0.0491(15) 0.0466(14) 0.0097(12) 0.0031(12) 0.0070(12)
N43 0.0403(12) 0.0355(12) 0.0390(12) 0.0022(11) 0.0119(10) 0.0021(11)
C1 0.0285(13) 0.0364(14) 0.0357(14) 0.0022(11) 0.0114(11) 0.0012(12)
C2 0.0280(13) 0.0373(15) 0.0473(15) 0.0033(11) 0.0172(12) 0.0014(12)
C3 0.0306(13) 0.0329(14) 0.0284(13) 0.0035(11) 0.0068(11) 0.0036(11)
C12 0.0351(15) 0.0503(17) 0.0401(15) 0.0019(12) 0.0158(12) 0.0006(13)
C14 0.0374(15) 0.0579(18) 0.0393(15) 0.0022(13) 0.0168(12) -0.0032(13)
C15 0.0528(18) 0.075(2) 0.0403(16) -0.0084(16) 0.0213(14) -0.0086(16)
C16 0.055(2) 0.105(3) 0.0366(17) -0.0173(19) 0.0086(15) -0.0037(17)
C17 0.0374(16) 0.100(3) 0.0466(18) -0.0023(18) 0.0033(14) 0.0038(19)
C18 0.0306(14) 0.0523(18) 0.0440(16) -0.0020(12) 0.0114(12) 0.0050(13)
C19 0.0320(13) 0.0387(14) 0.0346(13) -0.0040(12) 0.0092(11) 0.0019(12)
C22 0.0463(16) 0.0454(17) 0.0340(15) -0.0037(13) 0.0179(13) -0.0020(12)
C24 0.0482(17) 0.0571(19) 0.0347(15) -0.0092(14) 0.0173(13) -0.0035(13)
C25 0.0586(19) 0.070(2) 0.0481(18) -0.0238(17) 0.0160(16) -0.0149(16)
C26 0.062(2) 0.070(2) 0.069(2) -0.0328(18) 0.0260(18) -0.0122(19)
C27 0.060(2) 0.070(2) 0.059(2) -0.0267(17) 0.0308(16) 0.0000(17)
C28 0.0382(15) 0.0541(18) 0.0379(15) -0.0040(13) 0.0179(12) 0.0017(13)
C29 0.0323(13) 0.0420(15) 0.0354(14) -0.0045(12) 0.0136(11) 0.0000(12)
C32 0.0608(19) 0.0380(17) 0.0449(17) 0.0027(14) 0.0135(15) 0.0061(14)
C34 0.074(2) 0.0447(17) 0.0405(16) -0.0017(16) 0.0152(15) -0.0006(14)
C35 0.118(3) 0.065(2) 0.0445(19) -0.012(2) 0.021(2) -0.0072(17)
C36 0.150(4) 0.059(3) 0.065(3) -0.010(3) 0.035(3) -0.029(2)
C37 0.121(3) 0.045(2) 0.080(3) 0.004(2) 0.035(3) -0.0166(19)
C38 0.072(2) 0.0332(16) 0.0586(19) 0.0012(15) 0.0274(17) -0.0017(14)
C39 0.0503(17) 0.0335(15) 0.0437(16) -0.0001(13) 0.0204(13) -0.0012(12)
C42 0.0398(15) 0.0409(16) 0.0409(15) 0.0039(13) 0.0133(13) 0.0009(13)
C44 0.059(2) 0.0462(19) 0.066(2) -0.0118(16) 0.0063(16) 0.0037(16)
C45 0.081(3) 0.062(2) 0.084(3) -0.028(2) 0.014(2) 0.002(2)
C46 0.061(2) 0.091(3) 0.084(3) -0.031(2) 0.007(2) -0.011(2)
C47 0.0457(19) 0.077(3) 0.067(2) -0.0058(18) 0.0007(16) -0.0081(19)
C48 0.0398(16) 0.0510(19) 0.0434(16) 0.0039(13) 0.0076(13) -0.0036(13)
C49 0.0424(16) 0.0427(17) 0.0411(15) -0.0022(13) 0.0106(13) -0.0027(13)
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
Co O3 . 2.0684(18) y
Co O1 . 2.0741(17) y
Co N43 . 2.098(2) y
Co N23 . 2.122(2) y
Co N13 . 2.129(2) y
Co N33 . 2.138(2) y
O1 C1 . 1.264(3) ?
O2 C1 . 1.242(3) ?
O3 C3 . 1.254(3) ?
O4 C3 . 1.256(3) ?
N11 C12 . 1.334(3) ?
N11 C18 . 1.383(4) ?
N11 H11 . 0.86 ?
N13 C12 . 1.311(3) ?
N13 C19 . 1.398(3) ?
N21 C22 . 1.341(3) ?
N21 C28 . 1.375(3) ?
N21 H21 . 0.86 ?
N23 C22 . 1.309(3) ?
N23 C29 . 1.396(3) ?
N31 C32 . 1.325(4) ?
N31 C38 . 1.365(4) ?
N31 H31 . 0.86 ?
N33 C32 . 1.312(3) ?
N33 C39 . 1.399(3) ?
N41 C42 . 1.342(3) ?
N41 C48 . 1.375(4) ?
N41 H41 . 0.86 ?
N43 C42 . 1.314(3) ?
N43 C49 . 1.405(3) ?
C1 C2 . 1.523(3) ?
C2 C3 . 1.521(3) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C12 H12 . 0.93 ?
C14 C15 . 1.376(4) ?
C14 C19 . 1.390(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.383(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.371(5) ?
C16 H16 . 0.93 ?
C17 C18 . 1.381(4) ?
C17 H17 . 0.93 ?
C18 C19 . 1.397(3) ?
C22 H22 . 0.93 ?
C24 C25 . 1.376(4) ?
C24 C29 . 1.387(4) ?
C24 H24 . 0.93 ?
C25 C26 . 1.392(4) ?
C25 H25 . 0.93 ?
C26 C27 . 1.366(4) ?
C26 H26 . 0.93 ?
C27 C28 . 1.392(4) ?
C27 H27 . 0.93 ?
C28 C29 . 1.393(4) ?
C32 H32 . 0.93 ?
C34 C35 . 1.371(4) ?
C34 C39 . 1.391(4) ?
C34 H34 . 0.93 ?
C35 C36 . 1.403(5) ?
C35 H35 . 0.93 ?
C36 C37 . 1.359(5) ?
C36 H36 . 0.93 ?
C37 C38 . 1.386(4) ?
C37 H37 . 0.93 ?
C38 C39 . 1.396(4) ?
C42 H42 . 0.93 ?
C44 C45 . 1.377(4) ?
C44 C49 . 1.391(4) ?
C44 H47 . 0.93 ?
C45 C46 . 1.404(5) ?
C45 H46 . 0.93 ?
C46 C47 . 1.359(5) ?
C46 H45 . 0.93 ?
C47 C48 . 1.389(4) ?
C47 H44 . 0.93 ?
C48 C49 . 1.392(4) ?