#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/97/2209703.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_2209703
loop_
_publ_author_name
'Huan-Ran Xing'
'Xin-Hua Li'
_publ_section_title
Poly[[diaquacobalt(II)]-μ-2,5-dicarboxybenzene-1,4-dicarboxylato-μ-di-4-pyridylethene]
_journal_coeditor_code           XU2041
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1506
_journal_page_last               m1507
_journal_paper_doi               10.1107/S1600536806019957
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C10 H4 O8) (C12 H10 N2) (H2 O)2]'
_chemical_formula_moiety         'C22 H18 Co N2 O10'
_chemical_formula_sum            'C22 H18 Co N2 O10'
_chemical_formula_weight         529.31
_chemical_name_systematic
;
Poly[[diaquacobalt(II)]-μ-2,4-dicarboxybenzene-1,4-dicarboxylato-
μ-di-4-pyridylethene]
;
_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                102.552(2)
_cell_angle_beta                 93.594(2)
_cell_angle_gamma                104.500(2)
_cell_formula_units_Z            1
_cell_length_a                   6.8680(7)
_cell_length_b                   8.5558(8)
_cell_length_c                   8.9769(9)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.3
_cell_volume                     494.64(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.012
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2614
_diffrn_reflns_theta_full        25.1
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.3
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             271
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.032
_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)+(0.0386P)²+0.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                1657
_reflns_number_total             1731
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2041.cif
_cod_data_source_block           I
_cod_database_code               2209703
_cod_database_fobs_code          2209703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Co Co1 0.5000 0.5000 0.0000 0.01846(17) Uani d S 1
O O3 0.9174(3) 1.0865(2) 0.12274(17) 0.0267(4) Uani d . 1
H H3 0.9413 1.1426 0.0593 0.040 Uiso calc R 1
O O4 1.0820(3) 1.3253(2) 0.28830(19) 0.0338(4) Uani d . 1
O O2 1.0271(3) 0.7692(2) 0.10442(18) 0.0255(4) Uani d . 1
O O1 0.7040(2) 0.71426(18) 0.15314(17) 0.0240(4) Uani d . 1
O O5 0.2720(2) 0.5612(2) 0.12777(19) 0.0282(4) Uani d . 1
H H5B 0.2167 0.6180 0.0863 0.042 Uiso calc R 1
H H5A 0.2136 0.4814 0.1599 0.042 Uiso d R 1
N N1 0.4677(3) 0.6503(2) -0.1578(2) 0.0220(4) Uani d . 1
C C1 0.8885(3) 0.7882(3) 0.1859(2) 0.0187(5) Uani d . 1
C C5 1.0028(3) 1.1768(3) 0.2595(2) 0.0203(5) Uani d . 1
C C2 0.9490(3) 0.9044(3) 0.3459(2) 0.0183(4) Uani d . 1
C C8 0.4693(3) 0.8309(3) -0.3860(3) 0.0223(5) Uani d . 1
C C3 0.9956(3) 1.0785(3) 0.3793(2) 0.0182(5) Uani d . 1
C C11 0.4744(4) 0.9182(3) -0.5098(3) 0.0246(5) Uani d . 1
H H11 0.4389 0.8536 -0.6101 0.030 Uiso calc R 1
C C4 1.0440(3) 1.1695(3) 0.5313(2) 0.0199(5) Uani d . 1
H H4 1.0729 1.2848 0.5517 0.024 Uiso calc R 1
C C7 0.5437(4) 0.9093(3) -0.2329(3) 0.0247(5) Uani d . 1
H H7 0.5965 1.0243 -0.2038 0.030 Uiso calc R 1
C C9 0.3925(4) 0.6594(3) -0.4198(3) 0.0312(6) Uani d . 1
H H9 0.3377 0.6009 -0.5197 0.037 Uiso calc R 1
C C6 0.5393(4) 0.8171(3) -0.1244(3) 0.0249(5) Uani d . 1
H H6 0.5884 0.8730 -0.0228 0.030 Uiso calc R 1
C C10 0.3975(4) 0.5760(3) -0.3053(3) 0.0314(6) Uani d . 1
H H10 0.3490 0.4607 -0.3321 0.038 Uiso calc R 1
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'
Co Co 0.3494 0.9721 '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'
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 Co1 O5 2_665 . 180.0
O5 Co1 O1 2_665 . 93.80(6)
O5 Co1 O1 . . 86.20(6)
O5 Co1 O1 2_665 2_665 86.20(6)
O5 Co1 O1 . 2_665 93.80(6)
O1 Co1 O1 . 2_665 180.0
O5 Co1 N1 2_665 2_665 94.48(7)
O5 Co1 N1 . 2_665 85.52(7)
O1 Co1 N1 . 2_665 90.92(6)
O1 Co1 N1 2_665 2_665 89.08(6)
O5 Co1 N1 2_665 . 85.52(7)
O5 Co1 N1 . . 94.48(7)
O1 Co1 N1 . . 89.08(6)
O1 Co1 N1 2_665 . 90.92(6)
N1 Co1 N1 2_665 . 180.00(7)
C5 O3 H3 . . 109.5
C1 O1 Co1 . . 141.44(15)
Co1 O5 H5B . . 109.5
Co1 O5 H5A . . 109.7
H5B O5 H5A . . 125.6
C10 N1 C6 . . 115.94(19)
C10 N1 Co1 . . 119.16(15)
C6 N1 Co1 . . 124.26(15)
O1 C1 O2 . . 126.8(2)
O1 C1 C2 . . 115.28(19)
O2 C1 C2 . . 117.84(19)
O4 C5 O3 . . 124.2(2)
O4 C5 C3 . . 122.4(2)
O3 C5 C3 . . 113.45(18)
C4 C2 C3 2_776 . 117.6(2)
C4 C2 C1 2_776 . 116.84(19)
C3 C2 C1 . . 125.56(19)
C9 C8 C7 . . 116.4(2)
C9 C8 C11 . . 119.7(2)
C7 C8 C11 . . 123.9(2)
C4 C3 C2 . . 119.6(2)
C4 C3 C5 . . 116.36(19)
C2 C3 C5 . . 124.00(19)
C11 C11 C8 2_674 . 125.2(3)
C11 C11 H11 2_674 . 117.4
C8 C11 H11 . . 117.4
C2 C4 C3 2_776 . 122.8(2)
C2 C4 H4 2_776 . 118.6
C3 C4 H4 . . 118.6
C6 C7 C8 . . 120.2(2)
C6 C7 H7 . . 119.9
C8 C7 H7 . . 119.9
C10 C9 C8 . . 119.9(2)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
N1 C6 C7 . . 123.4(2)
N1 C6 H6 . . 118.3
C7 C6 H6 . . 118.3
N1 C10 C9 . . 124.2(2)
N1 C10 H10 . . 117.9
C9 C10 H10 . . 117.9
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 . 2.1426(15) yes
Co1 O1 2_665 2.1426(15) ?
Co1 O5 . 2.1019(16) yes
Co1 O5 2_665 2.1019(16) ?
Co1 N1 2_665 2.1455(18) ?
Co1 N1 . 2.1455(18) yes
O3 C5 . 1.311(3) ?
O3 H3 . 0.8200 ?
O4 C5 . 1.212(3) ?
O2 C1 . 1.257(3) ?
O1 C1 . 1.250(3) ?
O5 H5B . 0.8200 ?
O5 H5A . 0.8200 ?
N1 C10 . 1.338(3) ?
N1 C6 . 1.346(3) ?
C1 C2 . 1.523(3) ?
C5 C3 . 1.498(3) ?
C2 C4 2_776 1.389(3) ?
C2 C3 . 1.402(3) ?
C8 C9 . 1.386(3) ?
C8 C7 . 1.393(3) ?
C8 C11 . 1.466(3) ?
C3 C4 . 1.390(3) ?
C11 C11 2_674 1.323(5) ?
C11 H11 . 0.9300 ?
C4 C2 2_776 1.389(3) ?
C4 H4 . 0.9300 ?
C7 C6 . 1.378(3) ?
C7 H7 . 0.9300 ?
C9 C10 . 1.376(3) ?
C9 H9 . 0.9300 ?
C6 H6 . 0.9300 ?
C10 H10 . 0.9300 ?
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
O3 H3 O2 2_775 0.82 1.79 2.605(2) 170
O5 H5A O4 1_445 0.82 2.03 2.835(2) 166
O5 H5B O2 1_455 0.82 2.04 2.766(2) 147
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O5 Co1 O1 C1 2_665 . -6.6(2)
O5 Co1 O1 C1 . . 173.4(2)
N1 Co1 O1 C1 2_665 . 87.9(2)
N1 Co1 O1 C1 . . -92.1(2)
O5 Co1 N1 C10 2_665 . 66.88(19)
O5 Co1 N1 C10 . . -113.12(19)
O1 Co1 N1 C10 . . 160.77(19)
O1 Co1 N1 C10 2_665 . -19.23(19)
O5 Co1 N1 C6 2_665 . -103.51(19)
O5 Co1 N1 C6 . . 76.49(19)
O1 Co1 N1 C6 . . -9.62(18)
O1 Co1 N1 C6 2_665 . 170.38(18)
Co1 O1 C1 O2 . . 16.7(4)
Co1 O1 C1 C2 . . -159.01(16)
O1 C1 C2 C4 . 2_776 75.2(3)
O2 C1 C2 C4 . 2_776 -100.9(2)
O1 C1 C2 C3 . . -104.0(2)
O2 C1 C2 C3 . . 79.9(3)
C4 C2 C3 C4 2_776 . -0.7(3)
C1 C2 C3 C4 . . 178.5(2)
C4 C2 C3 C5 2_776 . 177.47(19)
C1 C2 C3 C5 . . -3.3(3)
O4 C5 C3 C4 . . 13.6(3)
O3 C5 C3 C4 . . -167.0(2)
O4 C5 C3 C2 . . -164.7(2)
O3 C5 C3 C2 . . 14.8(3)
C9 C8 C11 C11 . 2_674 173.2(3)
C7 C8 C11 C11 . 2_674 -8.9(5)
C2 C3 C4 C2 . 2_776 0.7(4)
C5 C3 C4 C2 . 2_776 -177.6(2)
C9 C8 C7 C6 . . 0.2(3)
C11 C8 C7 C6 . . -177.7(2)
C7 C8 C9 C10 . . -1.6(4)
C11 C8 C9 C10 . . 176.5(2)
C10 N1 C6 C7 . . -0.5(3)
Co1 N1 C6 C7 . . 170.19(18)
C8 C7 C6 N1 . . 0.8(4)
C6 N1 C10 C9 . . -1.0(4)
Co1 N1 C10 C9 . . -172.2(2)
C8 C9 C10 N1 . . 2.1(4)
