#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008238.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008238
loop_
_publ_author_name
'Okabe, N.'
'Adachi, Y.'
_publ_contact_author
; Nobuo Okabe
Faculty of Pharmaceutical Sciences
Kinki University
Kowakae 3-4-1
Higashiosaka
Osaka 577
Japan
;
_publ_section_title
;
 Bis[2-hydroxy-3-(1<i>H</i>-imidazol-4-yl)propionato]cobalt(II)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              302
_journal_page_last               304
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co(C6 H7 N2 O3)2]'
_chemical_formula_moiety         (C6H7N2O3)~2~Co
_chemical_formula_sum            'C12 H14 Co N4 O6'
_chemical_formula_weight         369.2
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source
;
International Tables for X-ray Crystallography Vol.IV
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.735(2)
_cell_length_b                   13.310(2)
_cell_length_c                   5.2050(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      24.65
_cell_volume                     743.7(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELXS86 (Sheldrick, 1990) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1037
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1022
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1022
_reflns_number_total             1037
_reflns_observed_criterion       'I > 0'
_[local]_cod_data_source_file    da1037.cif
_[local]_cod_data_source_block   IMACO
_cod_database_code               2008238
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,+z
1/2+x,1/2-y,-z
1/2-x,1/2+y,-z
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 0.0181(3) 0.0177(3) 0.0177(3) -0.00300(10) 0 0
O1 0.0235(8) 0.0370(10) 0.0360(10) -0.0082(8) 0.0066(8) 0.0007(9)
O2 0.0207(7) 0.037(2) 0.0189(7) -0.0070(10) 0.0006(7) -0.0025(9)
O3 0.0266(8) 0.028(2) 0.0168(6) -0.0060(10) -0.0030(7) 0.0044(8)
N1 0.0380(10) 0.0220(10) 0.0510(10) 0.0040(10) 0.0000(10) 0.0070(10)
N3 0.0248(9) 0.0200(10) 0.0360(10) -0.0013(8) -0.0034(9) 0.0017(9)
C2 0.0280(10) 0.0250(10) 0.045(2) 0.0040(10) -0.0020(10) 0.0050(10)
C4 0.0280(10) 0.0190(10) 0.0290(10) -0.0030(10) 0.0000(10) -0.0020(10)
C5 0.0330(10) 0.0220(10) 0.046(2) -0.0050(10) 0.0010(10) -0.0030(10)
C6 0.0290(10) 0.0270(10) 0.0290(10) -0.0060(10) -0.0080(10) -0.0020(10)
C7 0.0210(10) 0.0220(10) 0.0220(10) -0.0040(10) -0.0020(10) 0.0014(9)
C8 0.0240(10) 0.0150(10) 0.0230(10) -0.0012(9) 0.0010(10) 0.0029(9)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 0 1/2 0.24429(7)
O1 -0.3545(2) 0.4676(1) 0.5095(4)
O2 -0.1566(2) 0.5156(2) 0.4873(4)
O3 -0.1520(2) 0.5129(3) -0.0075(3)
N1 -0.0232(2) 0.1864(2) 0.3743(5)
N3 -0.0353(2) 0.3446(1) 0.2558(4)
C2 0.0346(2) 0.2758(2) 0.3679(6)
C4 -0.1453(2) 0.2964(2) 0.1871(5)
C5 -0.1371(2) 0.1987(2) 0.2619(6)
C6 -0.2494(2) 0.3483(2) 0.0480(5)
C7 -0.2568(2) 0.4612(2) 0.1007(5)
C8 -0.2584(2) 0.4831(2) 0.3898(4)
H1 0.0090 0.1259 0.4439
H2 0.1154 0.2880 0.4356
H3 -0.1990 0.1483 0.2390
H4 -0.2377 0.3387 -0.1309
H5 -0.3257 0.3185 0.0998
H6 -0.3310 0.4871 0.0262
H7 -0.1452 0.5083 -0.1780
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Co1 O2 2_565 106.50(10) no
O2 Co1 O3 . 75.37(8) yes
O2 Co1 O3 2_565 178.00(10) no
O2 Co1 N3 . 86.30(10) yes
O2 Co1 N3 2_565 91.70(10) no
O3 Co1 O3 2_565 102.80(10) no
O3 Co1 N3 . 87.60(10) yes
O3 Co1 N3 2_565 94.40(10) no
N3 Co1 N3 2_565 176.70(10) no
Co1 O2 C8 . 114.1(2) yes
Co1 O3 C7 . 109.00(10) yes
C2 N1 C5 . 107.4(2) yes
Co1 N3 C2 . 126.3(2) yes
Co1 N3 C4 . 126.8(2) yes
C2 N3 C4 . 106.0(2) yes
N1 C2 N3 . 111.3(2) yes
N3 C4 C5 . 108.2(2) yes
N3 C4 C6 . 123.0(2) yes
C5 C4 C6 . 128.8(2) yes
N1 C5 C4 . 107.2(2) yes
C4 C6 C7 . 113.9(2) yes
O3 C7 C6 . 111.1(2) yes
O3 C7 C8 . 107.7(2) yes
C6 C7 C8 . 111.3(2) yes
O1 C8 O2 . 125.1(2) yes
O1 C8 C7 . 118.5(2) yes
O2 C8 C7 . 116.3(2) yes
Co1 O3 H7 . 123.47 no
C7 O3 H7 . 114.93 no
C2 N1 H1 . 126.44 no
C5 N1 H1 . 126.31 no
N1 C2 H2 . 124.40 no
N3 C2 H2 . 124.28 no
N1 C5 H3 . 126.50 no
C4 C5 H3 . 126.31 no
C4 C6 H4 . 108.26 no
C4 C6 H5 . 108.25 no
C7 C6 H4 . 108.40 no
C7 C6 H5 . 108.35 no
H4 C6 H5 . 109.68 no
O3 C7 H6 . 108.94 no
C6 C7 H6 . 108.98 no
C8 C7 H6 . 108.77 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O2 2.114(2) yes
Co1 O3 2.100(2) yes
Co1 N3 2.103(2) yes
O1 C8 1.223(3) yes
O2 C8 1.280(3) yes
O3 C7 1.434(3) yes
N1 C2 1.342(3) yes
N1 C5 1.365(4) yes
N3 C2 1.321(3) yes
N3 C4 1.390(3) yes
C4 C5 1.361(4) yes
C4 C6 1.500(3) yes
C6 C7 1.530(3) yes
C7 C8 1.533(3) yes
O3 H7 0.893 no
N1 H1 0.948 no
C2 H2 0.951 no
C5 H3 0.952 no
C6 H4 0.948 no
C6 H5 0.950 no
C7 H6 0.951 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 3_556 0.948 1.937 2.800(3) 150.30 yes
O3 H7 O2 1_554 0.893 1.749 2.631(3) 168.76 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Co(1) O(2) C(8) O(1) 165.9(2) no
Co(1) O(2) C(8) C(7) -13.2(3) no
Co(1) O(3) C(7) C(6) -81.8(2) no
Co(1) O(3) C(7) C(8) 40.3(3) no
Co(1) N(3) C(2) N(1) 170.5(2) no
Co(1) N(3) C(4) C(5) -170.1(2) no
Co(1) N(3) C(4) C(6) 11.3(3) no
O(1) C(8) C(7) O(3) 162.5(2) no
O(1) C(8) C(7) C(6) -75.5(3) no
O(2) Co(1) O(2) C(8) -151.2(3) no
O(2) Co(1) O(3) C(7) -37.1(2) no
O(2) Co(1) N(3) C(2) -111.5(2) no
O(2) Co(1) N(3) C(4) 56.8(2) no
O(2) Co(1) N(3) C(2) -5.0(2) no
O(2) Co(1) N(3) C(4) 163.2(2) no
O(2) C(8) C(7) O(3) -18.3(3) no
O(2) C(8) C(7) C(6) 103.7(3) no
O(3) Co(1) O(2) C(8) 28.00(10) no
O(3) Co(1) O(3) C(7) 143.7(3) no
O(3) Co(1) N(3) C(2) 173.1(2) no
O(3) Co(1) N(3) C(4) -18.7(2) no
O(3) Co(1) N(3) C(2) 70.4(2) no
O(3) Co(1) N(3) C(4) -121.3(2) no
O(3) C(7) C(6) C(4) 68.0(3) no
N(1) C(2) N(3) C(4) 0.6(3) no
N(1) C(5) C(4) N(3) -0.3(3) no
N(1) C(5) C(4) C(6) 178.1(2) no
N(3) Co(1) O(2) C(8) -60.5(2) no
N(3) Co(1) O(2) C(8) 122.1(2) no
N(3) Co(1) O(3) C(7) 49.7(2) no
N(3) Co(1) O(3) C(7) -127.7(2) no
N(3) Co(1) N(3) C(2) -58.2(2) no
N(3) Co(1) N(3) C(4) 110.1(2) no
N(3) C(2) N(1) C(5) -0.5(4) no
N(3) C(4) C(6) C(7) -28.3(3) no
C(2) N(1) C(5) C(4) 0.5(3) no
C(2) N(3) C(4) C(5) 0.0(3) no
C(2) N(3) C(4) C(6) -178.5(2) no
C(4) C(6) C(7) C(8) -52.0(3) no
C(5) C(4) C(6) C(7) 153.5(3) no