#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001614.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_7001614
loop_
_publ_author_name
'Chen, Zilu'
'Li, Yan'
'Jiang, Chunfang'
'Liang, Fupei'
'Song, You'
_publ_section_title
;
 Metal complexes with N-(2-pyridylmethyl)iminodiacetate: from discrete
 polynuclear compounds to 1D coordination polymers
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5290
_journal_page_last               5299
_journal_paper_doi               10.1039/b902674f
_journal_year                    2009
_chemical_formula_moiety         'C10 H12 Co N2 O5, H2 O'
_chemical_formula_sum            'C10 H14 Co N2 O6'
_chemical_formula_weight         317.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.124(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2256(6)
_cell_length_b                   7.4634(5)
_cell_length_c                   17.9595(10)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.4010
_cell_volume                     1236.59(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9067
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7190
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0281P)²+0.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                2701
_reflns_number_total             2826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902674f.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62489(2) 0.53319(3) 0.137710(10) 0.01691(8) Uani 1 1 d . . .
C1 C 0.9051(2) 0.6959(3) 0.06643(10) 0.0329(4) Uani 1 1 d . . .
H1A H 0.8432 0.7632 0.0365 0.039 Uiso 1 1 calc R . .
C2 C 1.0527(2) 0.7015(3) 0.05287(11) 0.0430(5) Uani 1 1 d . . .
H2A H 1.0896 0.7744 0.0154 0.052 Uiso 1 1 calc R . .
C3 C 1.14384(19) 0.5985(3) 0.09521(11) 0.0417(5) Uani 1 1 d . . .
H3A H 1.2429 0.5974 0.0857 0.050 Uiso 1 1 calc R . .
C4 C 1.08700(19) 0.4961(3) 0.15240(10) 0.0328(4) Uani 1 1 d . . .
H4A H 1.1470 0.4257 0.1821 0.039 Uiso 1 1 calc R . .
C5 C 0.93923(17) 0.5006(2) 0.16442(9) 0.0225(3) Uani 1 1 d . . .
C6 C 0.86831(16) 0.4022(2) 0.22824(9) 0.0245(3) Uani 1 1 d . . .
H6A H 0.9312 0.3063 0.2453 0.029 Uiso 1 1 calc R . .
H6B H 0.8527 0.4839 0.2694 0.029 Uiso 1 1 calc R . .
C7 C 0.62714(16) 0.2924(2) 0.26531(8) 0.0222(3) Uani 1 1 d . . .
H7A H 0.6421 0.3807 0.3042 0.027 Uiso 1 1 calc R . .
H7B H 0.6465 0.1749 0.2862 0.027 Uiso 1 1 calc R . .
C8 C 0.47027(16) 0.3009(2) 0.23828(8) 0.0188(3) Uani 1 1 d . . .
C9 C 0.74670(18) 0.1682(2) 0.15516(9) 0.0250(3) Uani 1 1 d . . .
H9A H 0.7107 0.0640 0.1816 0.030 Uiso 1 1 calc R . .
H9B H 0.8494 0.1500 0.1466 0.030 Uiso 1 1 calc R . .
C10 C 0.67011(17) 0.1789(2) 0.07989(8) 0.0216(3) Uani 1 1 d . . .
N1 N 0.84880(14) 0.59663(18) 0.12129(7) 0.0232(3) Uani 1 1 d . . .
N2 N 0.72845(13) 0.32734(17) 0.20333(7) 0.0186(3) Uani 1 1 d . . .
O1W O 0.53199(15) 0.71294(16) 0.06763(7) 0.0323(3) Uani 1 1 d D . .
H1B H 0.482(2) 0.694(3) 0.0289(8) 0.048(7) Uiso 1 1 d D . .
H1C H 0.574(2) 0.814(2) 0.0656(13) 0.058(8) Uiso 1 1 d D . .
O1 O 0.44352(11) 0.39376(15) 0.18114(6) 0.0233(2) Uani 1 1 d . . .
O2W O 0.7332(3) -0.1005(3) -0.10199(10) 0.0701(5) Uani 1 1 d D . .
H2B H 0.698(3) -0.054(4) -0.0632(12) 0.095(12) Uiso 1 1 d D . .
H2C H 0.689(4) -0.194(3) -0.115(2) 0.137(17) Uiso 1 1 d D . .
O2 O 0.37453(12) 0.22085(16) 0.27463(6) 0.0249(2) Uani 1 1 d . . .
O3 O 0.62820(13) 0.33157(15) 0.05723(6) 0.0251(2) Uani 1 1 d . . .
O4 O 0.65898(17) 0.03850(16) 0.04405(7) 0.0372(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1W Co1 O3 93.09(5) . . ?
O1W Co1 O2 91.40(5) . 2_655 ?
O3 Co1 O2 175.40(4) . 2_655 ?
O1W Co1 O1 102.72(5) . . ?
O3 Co1 O1 85.05(5) . . ?
O2 Co1 O1 92.99(4) 2_655 . ?
O1W Co1 N1 100.07(5) . . ?
O3 Co1 N1 92.78(5) . . ?
O2 Co1 N1 87.42(5) 2_655 . ?
O1 Co1 N1 157.19(5) . . ?
O1W Co1 N2 174.72(5) . . ?
O3 Co1 N2 81.82(5) . . ?
O2 Co1 N2 93.71(5) 2_655 . ?
O1 Co1 N2 78.38(4) . . ?
N1 Co1 N2 78.84(5) . . ?
N1 C1 C2 121.96(18) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 119.24(17) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119.30(17) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 118.55(18) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
N1 C5 C4 122.32(16) . . ?
N1 C5 C6 115.28(13) . . ?
C4 C5 C6 122.38(16) . . ?
N2 C6 C5 109.51(12) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 110.72(12) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O2 C8 O1 123.32(14) . . ?
O2 C8 C7 118.95(13) . . ?
O1 C8 C7 117.70(13) . . ?
N2 C9 C10 115.01(13) . . ?
N2 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
O4 C10 O3 124.74(15) . . ?
O4 C10 C9 117.07(14) . . ?
O3 C10 C9 118.12(13) . . ?
C1 N1 C5 118.56(14) . . ?
C1 N1 Co1 126.87(12) . . ?
C5 N1 Co1 113.62(10) . . ?
C6 N2 C7 113.12(11) . . ?
C6 N2 C9 112.39(12) . . ?
C7 N2 C9 111.82(12) . . ?
C6 N2 Co1 106.38(9) . . ?
C7 N2 Co1 104.88(9) . . ?
C9 N2 Co1 107.64(9) . . ?
Co1 O1W H1B 128.9(15) . . ?
Co1 O1W H1C 115.0(16) . . ?
H1B O1W H1C 111.3(18) . . ?
C8 O1 Co1 114.55(9) . . ?
H2B O2W H2C 112(2) . . ?
C8 O2 Co1 134.95(10) . 2_645 ?
C10 O3 Co1 115.46(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.0282(12) . ?
Co1 O3 2.0868(11) . ?
Co1 O2 2.1071(11) 2_655 ?
Co1 O1 2.1205(11) . ?
Co1 N1 2.1404(13) . ?
Co1 N2 2.1581(12) . ?
C1 N1 1.339(2) . ?
C1 C2 1.385(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4A 0.9300 . ?
C5 N1 1.344(2) . ?
C5 C6 1.512(2) . ?
C6 N2 1.4747(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.4781(18) . ?
C7 C8 1.527(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O2 1.2513(18) . ?
C8 O1 1.2623(18) . ?
C9 N2 1.479(2) . ?
C9 C10 1.526(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O4 1.2341(19) . ?
C10 O3 1.2697(19) . ?
O1W H1B 0.848(9) . ?
O1W H1C 0.849(9) . ?
O2W H2B 0.846(10) . ?
O2W H2C 0.84(3) . ?
O2 Co1 2.1071(11) 2_645 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1B O3 0.848(9) 1.857(10) 2.7034(16) 176(2) 3_665
O1W H1C O4 0.849(9) 1.890(11) 2.7309(18) 170(2) 1_565
O2W H2B O4 0.846(10) 2.078(13) 2.904(2) 165(3) .
O2W H2C O1 0.84(3) 2.263(15) 3.076(2) 162(4) 3_655
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 2.0(3) . . . . ?
C1 C2 C3 C4 -2.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 N1 2.0(3) . . . . ?
C3 C4 C5 C6 -176.27(17) . . . . ?
N1 C5 C6 N2 39.58(19) . . . . ?
C4 C5 C6 N2 -142.06(16) . . . . ?
N2 C7 C8 O2 157.11(13) . . . . ?
N2 C7 C8 O1 -25.00(19) . . . . ?
N2 C9 C10 O4 -166.64(14) . . . . ?
N2 C9 C10 O3 16.3(2) . . . . ?
C2 C1 N1 C5 0.3(3) . . . . ?
C2 C1 N1 Co1 -167.73(15) . . . . ?
C4 C5 N1 C1 -2.3(2) . . . . ?
C6 C5 N1 C1 176.02(15) . . . . ?
C4 C5 N1 Co1 167.25(14) . . . . ?
C6 C5 N1 Co1 -14.40(17) . . . . ?
O1W Co1 N1 C1 -14.16(15) . . . . ?
O3 Co1 N1 C1 79.48(15) . . . . ?
O2 Co1 N1 C1 -105.12(15) 2_655 . . . ?
O1 Co1 N1 C1 163.30(14) . . . . ?
N2 Co1 N1 C1 160.58(15) . . . . ?
O1W Co1 N1 C5 177.29(11) . . . . ?
O3 Co1 N1 C5 -89.07(11) . . . . ?
O2 Co1 N1 C5 86.33(11) 2_655 . . . ?
O1 Co1 N1 C5 -5.2(2) . . . . ?
N2 Co1 N1 C5 -7.97(11) . . . . ?
C5 C6 N2 C7 -157.53(13) . . . . ?
C5 C6 N2 C9 74.66(16) . . . . ?
C5 C6 N2 Co1 -42.91(14) . . . . ?
C8 C7 N2 C6 153.53(13) . . . . ?
C8 C7 N2 C9 -78.36(15) . . . . ?
C8 C7 N2 Co1 38.01(13) . . . . ?
C10 C9 N2 C6 -125.86(14) . . . . ?
C10 C9 N2 C7 105.65(15) . . . . ?
C10 C9 N2 Co1 -9.04(15) . . . . ?
O3 Co1 N2 C6 122.43(10) . . . . ?
O2 Co1 N2 C6 -58.69(10) 2_655 . . . ?
O1 Co1 N2 C6 -150.98(10) . . . . ?
N1 Co1 N2 C6 27.94(9) . . . . ?
O3 Co1 N2 C7 -117.46(9) . . . . ?
O2 Co1 N2 C7 61.41(9) 2_655 . . . ?
O1 Co1 N2 C7 -30.88(9) . . . . ?
N1 Co1 N2 C7 148.05(10) . . . . ?
O3 Co1 N2 C9 1.75(9) . . . . ?
O2 Co1 N2 C9 -179.37(10) 2_655 . . . ?
O1 Co1 N2 C9 88.34(10) . . . . ?
N1 Co1 N2 C9 -92.73(10) . . . . ?
O2 C8 O1 Co1 174.37(11) . . . . ?
C7 C8 O1 Co1 -3.42(17) . . . . ?
O1W Co1 O1 C8 -165.19(11) . . . . ?
O3 Co1 O1 C8 102.75(11) . . . . ?
O2 Co1 O1 C8 -73.09(11) 2_655 . . . ?
N1 Co1 O1 C8 17.37(19) . . . . ?
N2 Co1 O1 C8 20.10(10) . . . . ?
O1 C8 O2 Co1 171.23(11) . . . 2_645 ?
C7 C8 O2 Co1 -11.0(2) . . . 2_645 ?
O4 C10 O3 Co1 168.62(14) . . . . ?
C9 C10 O3 Co1 -14.58(17) . . . . ?
O1W Co1 O3 C10 -174.30(11) . . . . ?
O1 Co1 O3 C10 -71.79(11) . . . . ?
N1 Co1 O3 C10 85.45(11) . . . . ?
N2 Co1 O3 C10 7.15(11) . . . . ?
