#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000946.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_7000946
loop_
_publ_author_name
'Zhao, Zhou'
'He, Xiang'
'Zhao, Yongmei'
'Shao, Min'
'Zhu, Shourong'
_publ_section_title
;
 Coordination polymer based on Cu(ii), Co(ii) and
 4,4′-bipyridine-2,6,2′,6′-tetracarboxylate:
 synthesis, structure and adsorption properties
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2802
_journal_page_last               2811
_journal_paper_doi               10.1039/b813167h
_journal_year                    2009
_chemical_formula_sum            'C28 H40 Co4 N4 O26'
_chemical_formula_weight         1084.36
_chemical_name_systematic
;
?
;
_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'
_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                 100.519(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.170(7)
_cell_length_b                   10.833(5)
_cell_length_c                   14.400(7)
_cell_measurement_reflns_used    2840
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.37
_cell_volume                     2173.3(18)
_computing_cell_refinement       'Saint (Bruker, 2000)'
_computing_data_collection       'Smart apex (Bruker, 2000)'
_computing_data_reduction        'Saint (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.1333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12926
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.700
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0796
_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)+(0.1200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2276
_reflns_number_gt                2905
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813167h.txt
_cod_data_source_block           c
_cod_original_cell_volume        2173.2(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000946
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_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
Co2 Co 0.17939(6) 0.28856(9) 0.30066(6) 0.0249(3) Uani 1 1 d . . .
Co3 Co 1.0000 0.5000 1.0000 0.0269(3) Uani 1 2 d S . .
N1 N 0.0916(4) 0.2770(5) 0.3952(4) 0.0246(12) Uani 1 1 d . . .
N2 N -0.2291(3) 0.2203(5) 0.7090(4) 0.0215(11) Uani 1 1 d . . .
O5w O 0.8948(6) 0.7274(7) 1.1734(5) 0.083(2) Uani 1 1 d . . .
O1 O -0.1961(3) 0.1122(5) 0.8681(3) 0.0374(12) Uani 1 1 d . . .
O2 O -0.0396(3) 0.0872(4) 0.8655(3) 0.0291(10) Uani 1 1 d . . .
O3 O -0.4023(3) 0.3045(5) 0.6786(3) 0.0370(12) Uani 1 1 d . . .
O4 O -0.3912(3) 0.3744(4) 0.5362(3) 0.0295(11) Uani 1 1 d . . .
O5 O 0.2056(4) 0.0172(6) 0.5044(4) 0.0588(17) Uani 1 1 d . . .
O6 O 0.2298(3) 0.1279(5) 0.3838(4) 0.0443(14) Uani 1 1 d . . .
O7 O -0.0379(4) 0.5416(5) 0.3133(4) 0.0443(13) Uani 1 1 d . . .
O8 O 0.0880(3) 0.4492(5) 0.2730(3) 0.0382(12) Uani 1 1 d . . .
O2w O 0.8785(3) 0.5957(5) 1.0118(4) 0.0415(13) Uani 1 1 d . . .
O3w O 0.9530(3) 0.3608(4) 1.0864(3) 0.0366(12) Uani 1 1 d . . .
O4w O 1.0802(3) 0.5903(5) 1.1187(3) 0.0379(12) Uani 1 1 d . . .
C1 C -0.2560(5) 0.2781(6) 0.6253(5) 0.0243(13) Uani 1 1 d . . .
C2 C -0.1948(4) 0.2906(6) 0.5632(4) 0.0238(13) Uani 1 1 d . . .
H2B H -0.2145 0.3334 0.5054 0.029 Uiso 1 1 calc R . .
C3 C -0.1034(4) 0.2404(6) 0.5850(5) 0.0241(14) Uani 1 1 d . . .
C4 C -0.0764(4) 0.1828(6) 0.6723(5) 0.0278(15) Uani 1 1 d . . .
H4A H -0.0131 0.1512 0.6903 0.033 Uiso 1 1 calc R . .
C5 C -0.1406(4) 0.1714(6) 0.7319(4) 0.0244(14) Uani 1 1 d . . .
C6 C -0.1220(4) 0.1189(6) 0.8291(5) 0.0275(14) Uani 1 1 d . . .
C7 C -0.3591(4) 0.3225(6) 0.6122(5) 0.0244(14) Uani 1 1 d . . .
C8 C 0.0218(4) 0.3618(6) 0.3939(5) 0.0272(14) Uani 1 1 d . . .
C9 C -0.0422(4) 0.3513(7) 0.4551(5) 0.0300(15) Uani 1 1 d . . .
H2A H -0.0915 0.4111 0.4539 0.036 Uiso 1 1 calc R . .
C10 C -0.0348(4) 0.2529(6) 0.5188(5) 0.0244(14) Uani 1 1 d . . .
C11 C 0.0379(4) 0.1654(7) 0.5187(5) 0.0298(15) Uani 1 1 d . . .
H5A H 0.0445 0.0970 0.5606 0.036 Uiso 1 1 calc R . .
C12 C 0.0998(4) 0.1815(6) 0.4559(5) 0.0270(14) Uani 1 1 d . . .
C13 C 0.1852(5) 0.1013(7) 0.4479(5) 0.0339(16) Uani 1 1 d . . .
C14 C 0.0226(5) 0.4599(7) 0.3203(5) 0.0294(15) Uani 1 1 d . . .
Co1 Co -0.5000 0.5000 0.5000 0.0194(3) Uani 1 2 d S . .
O1w O -0.6062(3) 0.3924(5) 0.5505(4) 0.0393(12) 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
N1 Co2 N2 173.5(2) . 4_665 ?
N1 Co2 O1 106.5(2) . 4_665 ?
N2 Co2 O1 75.25(19) 4_665 4_665 ?
N1 Co2 O6 75.9(2) . . ?
N2 Co2 O6 97.9(2) 4_665 . ?
O1 Co2 O6 89.5(2) 4_665 . ?
N1 Co2 O8 75.56(19) . . ?
N2 Co2 O8 110.7(2) 4_665 . ?
O1 Co2 O8 95.5(2) 4_665 . ?
O6 Co2 O8 151.31(18) . . ?
N1 Co2 O3 102.5(2) . 4_665 ?
N2 Co2 O3 76.04(19) 4_665 4_665 ?
O1 Co2 O3 150.98(18) 4_665 4_665 ?
O6 Co2 O3 98.6(2) . 4_665 ?
O8 Co2 O3 90.7(2) . 4_665 ?
O2w Co3 O4w 88.0(2) . 3_767 ?
O2w Co3 O4w 92.0(2) 3_767 3_767 ?
O2w Co3 O4w 92.0(2) . . ?
O2w Co3 O4w 88.0(2) 3_767 . ?
O2w Co3 O3w 87.3(2) . . ?
O2w Co3 O3w 92.7(2) 3_767 . ?
O4w Co3 O3w 88.02(19) 3_767 . ?
O4w Co3 O3w 91.98(19) . . ?
O2w Co3 O3w 92.7(2) . 3_767 ?
O2w Co3 O3w 87.3(2) 3_767 3_767 ?
O4w Co3 O3w 91.98(19) 3_767 3_767 ?
O4w Co3 O3w 88.02(19) . 3_767 ?
C12 N1 C8 120.7(5) . . ?
C12 N1 Co2 119.8(4) . . ?
C8 N1 Co2 119.5(4) . . ?
C5 N2 C1 120.0(5) . . ?
C5 N2 Co2 120.2(4) . 4_566 ?
C1 N2 Co2 119.8(4) . 4_566 ?
C6 O1 Co2 116.5(4) . 4_566 ?
C6 O2 Co1 125.3(4) . 2_446 ?
C7 O3 Co2 115.6(4) . 4_566 ?
C7 O4 Co1 131.5(4) . . ?
C13 O6 Co2 115.9(4) . . ?
C14 O8 Co2 116.9(4) . . ?
N2 C1 C2 121.5(6) . . ?
N2 C1 C7 111.5(6) . . ?
C2 C1 C7 127.0(6) . . ?
C1 C2 C3 119.5(6) . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C10 120.8(6) . . ?
C4 C3 C10 121.0(5) . . ?
C5 C4 C3 120.1(6) . . ?
N2 C5 C4 120.6(6) . . ?
N2 C5 C6 112.2(5) . . ?
C4 C5 C6 127.0(6) . . ?
O2 C6 O1 125.7(6) . . ?
O2 C6 C5 119.7(6) . . ?
O1 C6 C5 114.6(5) . . ?
O4 C7 O3 126.7(6) . . ?
O4 C7 C1 116.3(6) . . ?
O3 C7 C1 117.0(6) . . ?
N1 C8 C9 120.1(6) . . ?
N1 C8 C14 113.1(6) . . ?
C9 C8 C14 126.8(6) . . ?
C8 C9 C10 120.2(6) . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 C3 120.4(6) . . ?
C9 C10 C3 120.7(6) . . ?
C12 C11 C10 118.1(6) . . ?
N1 C12 C11 122.1(6) . . ?
N1 C12 C13 111.6(6) . . ?
C11 C12 C13 126.2(6) . . ?
O5 C13 O6 125.2(6) . . ?
O5 C13 C12 118.3(6) . . ?
O6 C13 C12 116.5(6) . . ?
O7 C14 O8 126.8(7) . . ?
O7 C14 C8 118.3(6) . . ?
O8 C14 C8 114.8(6) . . ?
O4 Co1 O1w 84.53(19) 3_466 . ?
O4 Co1 O1w 95.47(19) . . ?
O4 Co1 O1w 95.47(19) 3_466 3_466 ?
O4 Co1 O1w 84.53(19) . 3_466 ?
O4 Co1 O2 89.88(17) 3_466 2_456 ?
O4 Co1 O2 90.12(17) . 2_456 ?
O1w Co1 O2 91.01(19) . 2_456 ?
O1w Co1 O2 88.99(19) 3_466 2_456 ?
O4 Co1 O2 90.12(17) 3_466 4_565 ?
O4 Co1 O2 89.88(17) . 4_565 ?
O1w Co1 O2 88.99(19) . 4_565 ?
O1w Co1 O2 91.01(19) 3_466 4_565 ?
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
Co2 N1 2.009(5) . ?
Co2 N2 2.015(5) 4_665 ?
Co2 O1 2.141(5) 4_665 ?
Co2 O6 2.159(5) . ?
Co2 O8 2.162(5) . ?
Co2 O3 2.168(5) 4_665 ?
Co3 O2w 2.043(5) . ?
Co3 O2w 2.043(5) 3_767 ?
Co3 O4w 2.112(5) 3_767 ?
Co3 O4w 2.112(5) . ?
Co3 O3w 2.137(5) . ?
Co3 O3w 2.137(5) 3_767 ?
N1 C12 1.345(8) . ?
N1 C8 1.347(8) . ?
N2 C5 1.345(8) . ?
N2 C1 1.349(8) . ?
N2 Co2 2.015(5) 4_566 ?
O1 C6 1.280(8) . ?
O1 Co2 2.141(5) 4_566 ?
O2 C6 1.239(7) . ?
O2 Co1 2.136(4) 2_446 ?
O3 C7 1.240(8) . ?
O3 Co2 2.168(5) 4_566 ?
O4 C7 1.241(7) . ?
O4 Co1 2.051(4) . ?
O5 C13 1.221(9) . ?
O6 C13 1.243(8) . ?
O7 C14 1.223(8) . ?
O8 C14 1.252(8) . ?
C1 C2 1.361(9) . ?
C1 C7 1.517(8) . ?
C2 C3 1.386(8) . ?
C3 C4 1.393(9) . ?
C3 C10 1.487(8) . ?
C4 C5 1.366(9) . ?
C5 C6 1.489(9) . ?
C8 C9 1.380(9) . ?
C8 C14 1.502(9) . ?
C9 C10 1.398(9) . ?
C10 C11 1.401(9) . ?
C11 C12 1.381(9) . ?
C12 C13 1.511(9) . ?
Co1 O4 2.051(4) 3_466 ?
Co1 O1w 2.133(5) . ?
Co1 O1w 2.133(5) 3_466 ?
Co1 O2 2.136(4) 2_456 ?
Co1 O2 2.136(4) 4_565 ?
