#------------------------------------------------------------------------------
#$Date: 2017-03-29 19:04:36 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/49/2014977.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_2014977
loop_
_publ_author_name
'Hong-Zhen Xie'
'Dan-Yi Wei'
'Yue-Qing Zheng'
_publ_section_title
catena-Poly[[diaquabis(5-carboxypentanoato-κO)cobalt(II)]-μ-1,2-di-4-pyridylethane-κ²N:N']
_journal_coeditor_code           FA1144
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S0108270105022882
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C6 H9 O4)2 (C12 H12 N2) (H2 O)2]'
_chemical_formula_moiety         'C24 H34 Co N2 O10'
_chemical_formula_sum            'C24 H34 Co N2 O10'
_chemical_formula_weight         569.46
_chemical_name_systematic
;
catena-Poly[[diaquabis(5-carboxypentanoato-\kO)cobalt(II)]-μ-
1,2-di-4-pyridylethane-κ²N:N']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.17(3)
_cell_angle_beta                 65.14(3)
_cell_angle_gamma                74.03(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6928(17)
_cell_length_b                   8.8579(18)
_cell_length_c                   9.6059(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     644.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       θ/2θ
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3546
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0298P)²+0.2282P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2670
_reflns_number_total             2959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa1144.cif
_cod_data_source_block           emp97
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        644.8(2)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2014977
_cod_database_fobs_code          2014977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.5000 0.5000 0.02339(9) Uani d S 1 . . Co
N1 0.01189(18) 0.65316(15) 0.65628(14) 0.0277(3) Uani d . 1 . . N
O1 0.21630(17) 0.20575(15) 0.64748(15) 0.0402(3) Uani d . 1 . . O
O2 0.26087(15) 0.36416(14) 0.45035(12) 0.0311(2) Uani d . 1 . . O
O3 0.4607(2) 0.25849(19) 1.16196(15) 0.0521(4) Uani d . 1 . . O
O4 0.31661(18) 0.45166(16) 1.06256(14) 0.0432(3) Uani d . 1 . . O
O5 -0.10399(17) 0.35414(14) 0.68103(14) 0.0318(2) Uani d . 1 . . O
C1 0.3139(2) 0.26778(18) 0.53829(17) 0.0279(3) Uani d . 1 . . C
C2 0.5074(2) 0.2315(2) 0.50342(19) 0.0378(4) Uani d . 1 . . C
H2A 0.5460 0.3263 0.4696 0.045 Uiso calc R 1 . . H
H2B 0.5728 0.1541 0.4191 0.045 Uiso calc R 1 . . H
C3 0.5527(2) 0.1696(2) 0.63869(19) 0.0377(4) Uani d . 1 . . C
H3A 0.5122 0.0759 0.6743 0.045 Uiso calc R 1 . . H
H3B 0.6795 0.1400 0.6038 0.045 Uiso calc R 1 . . H
C4 0.4715(2) 0.2885(2) 0.77236(19) 0.0373(4) Uani d . 1 . . C
H4A 0.5150 0.3809 0.7382 0.045 Uiso calc R 1 . . H
H4B 0.3449 0.3207 0.8059 0.045 Uiso calc R 1 . . H
C5 0.5139(3) 0.2225(2) 0.90591(19) 0.0404(4) Uani d . 1 . . C
H5A 0.4861 0.1219 0.9291 0.048 Uiso calc R 1 . . H
H5B 0.6394 0.2033 0.8748 0.048 Uiso calc R 1 . . H
C6 0.4190(2) 0.3247(2) 1.04974(18) 0.0336(3) Uani d . 1 . . C
C7 0.0758(2) 0.59803(19) 0.76044(19) 0.0333(3) Uani d . 1 . . C
H7A 0.1047 0.4900 0.7720 0.040 Uiso calc R 1 . . H
C8 0.1013(2) 0.6920(2) 0.8517(2) 0.0356(4) Uani d . 1 . . C
H8A 0.1464 0.6473 0.9224 0.043 Uiso calc R 1 . . H
C9 0.0594(2) 0.85315(19) 0.83761(18) 0.0306(3) Uani d . 1 . . C
C10 -0.0109(2) 0.91147(19) 0.73211(19) 0.0345(4) Uani d . 1 . . C
H10A -0.0437 1.0193 0.7204 0.041 Uiso calc R 1 . . H
C11 -0.0320(2) 0.80941(19) 0.64446(18) 0.0321(3) Uani d . 1 . . C
H11A -0.0789 0.8511 0.5741 0.038 Uiso calc R 1 . . H
C12 0.0860(2) 0.9603(2) 0.9345(2) 0.0369(4) Uani d . 1 . . C
H12A 0.1372 1.0398 0.8706 0.044 Uiso calc R 1 . . H
H12B 0.1676 0.8999 0.9759 0.044 Uiso calc R 1 . . H
H3C 0.405(4) 0.310(3) 1.243(3) 0.062(8) Uiso d . 1 . . H
H5D -0.014(4) 0.300(3) 0.688(3) 0.054(7) Uiso d . 1 . . H
H5C -0.170(3) 0.414(3) 0.762(3) 0.055(7) Uiso d . 1 . . H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Co O5 2_566 . 180.00(5)
O5 Co O2 2_566 . 88.51(6)
O5 Co O2 . . 91.49(6)
O5 Co O2 2_566 2_566 91.49(6)
O5 Co O2 . 2_566 88.51(6)
O2 Co O2 . 2_566 180.0
O5 Co N1 2_566 . 89.13(5)
O5 Co N1 . . 90.87(5)
O2 Co N1 . . 91.23(6)
O2 Co N1 2_566 . 88.77(6)
O5 Co N1 2_566 2_566 90.87(5)
O5 Co N1 . 2_566 89.13(5)
O2 Co N1 . 2_566 88.77(6)
O2 Co N1 2_566 2_566 91.23(6)
N1 Co N1 . 2_566 180.0000(10)
C7 N1 C11 . . 116.74(13)
C7 N1 Co . . 122.23(10)
C11 N1 Co . . 120.83(10)
C1 O2 Co . . 127.23(10)
C6 O3 H3C . . 113.2(19)
Co O5 H5D . . 101.5(18)
Co O5 H5C . . 107.4(17)
H5D O5 H5C . . 110(2)
O1 C1 O2 . . 123.68(15)
O1 C1 C2 . . 119.85(15)
O2 C1 C2 . . 116.47(15)
C1 C2 C3 . . 114.48(14)
C1 C2 H2A . . 108.6
C3 C2 H2A . . 108.6
C1 C2 H2B . . 108.6
C3 C2 H2B . . 108.6
H2A C2 H2B . . 107.6
C4 C3 C2 . . 113.23(15)
C4 C3 H3A . . 108.9
C2 C3 H3A . . 108.9
C4 C3 H3B . . 108.9
C2 C3 H3B . . 108.9
H3A C3 H3B . . 107.7
C5 C4 C3 . . 112.01(15)
C5 C4 H4A . . 109.2
C3 C4 H4A . . 109.2
C5 C4 H4B . . 109.2
C3 C4 H4B . . 109.2
H4A C4 H4B . . 107.9
C6 C5 C4 . . 115.16(15)
C6 C5 H5A . . 108.5
C4 C5 H5A . . 108.5
C6 C5 H5B . . 108.5
C4 C5 H5B . . 108.5
H5A C5 H5B . . 107.5
O4 C6 O3 . . 123.68(16)
O4 C6 C5 . . 124.58(15)
O3 C6 C5 . . 111.74(15)
N1 C7 C8 . . 123.78(15)
N1 C7 H7A . . 118.1
C8 C7 H7A . . 118.1
C7 C8 C9 . . 119.63(15)
C7 C8 H8A . . 120.2
C9 C8 H8A . . 120.2
C8 C9 C10 . . 116.88(14)
C8 C9 C12 . . 121.43(15)
C10 C9 C12 . . 121.69(15)
C11 C10 C9 . . 120.02(15)
C11 C10 H10A . . 120.0
C9 C10 H10A . . 120.0
N1 C11 C10 . . 122.93(15)
N1 C11 H11A . . 118.5
C10 C11 H11A . . 118.5
C9 C12 C12 . 2_577 111.61(18)
C9 C12 H12A . . 109.3
C12 C12 H12A 2_577 . 109.3
C9 C12 H12B . . 109.3
C12 C12 H12B 2_577 . 109.3
H12A C12 H12B . . 108.0
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 O5 2_566 2.1102(14) ?
Co O5 . 2.1102(14) ?
Co O2 . 2.1223(14) ?
Co O2 2_566 2.1223(14) ?
Co N1 . 2.1576(13) ?
Co N1 2_566 2.1576(13) ?
N1 C7 . 1.336(2) ?
N1 C11 . 1.339(2) ?
O1 C1 . 1.238(2) ?
O2 C1 . 1.2825(19) ?
O3 C6 . 1.320(2) ?
O3 H3C . 0.82(3) ?
O4 C6 . 1.205(2) ?
O5 H5D . 0.82(3) ?
O5 H5C . 0.86(3) ?
C1 C2 . 1.514(2) ?
C2 C3 . 1.528(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.521(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.509(2) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.500(2) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C7 C8 . 1.378(2) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.383(2) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.388(2) ?
C9 C12 . 1.506(2) ?
C10 C11 . 1.382(2) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 C12 2_577 1.517(3) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
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
O5 H5D O1 ? 0.82(3) 1.83(4) 2.624(2) 163(3) yes
O5 H5C O4 2_567 0.86(3) 1.89(3) 2.753(2) 179(3) yes
O3 H3C O2 1_556 0.82(3) 1.87(3) 2.658(2) 161(3) yes
