#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/09/7000944.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_7000944
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            'C14 H14 N2 O11'
_chemical_formula_weight         386.27
_chemical_name_systematic
;
?
;
_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                97.952(11)
_cell_angle_beta                 103.674(13)
_cell_angle_gamma                110.541(12)
_cell_formula_units_Z            2
_cell_length_a                   7.012(6)
_cell_length_b                   9.438(9)
_cell_length_c                   13.165(12)
_cell_measurement_reflns_used    516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.56
_cell_measurement_theta_min      2.54
_cell_volume                     768.9(12)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4593
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.147
_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            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0757
_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)+(0.0927P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.2094
_reflns_number_gt                1543
_reflns_number_total             3233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813167h.txt
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C16 C 0.6397(7) 0.2929(4) 1.4780(3) 0.0344(10) Uani 1 1 d . . .
H16A H 0.5598 0.1863 1.4507 0.041 Uiso 1 1 calc R . .
N2 N 0.8708(5) 0.5034(4) 1.6320(2) 0.0339(8) Uani 1 1 d . . .
C12 C 0.7465(6) 0.5532(4) 1.4605(3) 0.0318(9) Uani 1 1 d . . .
H12A H 0.7486 0.6263 1.4197 0.038 Uiso 1 1 calc R . .
N1 N 0.3139(5) 0.2337(3) 1.0705(2) 0.0319(8) Uani 1 1 d . . .
C10 C 0.4666(6) 0.1868(4) 1.2392(3) 0.0325(9) Uani 1 1 d . . .
H10A H 0.4980 0.1165 1.2761 0.039 Uiso 1 1 calc R . .
C8 C 0.4665(7) 0.4359(4) 1.2341(3) 0.0342(10) Uani 1 1 d . . .
H8A H 0.4985 0.5387 1.2672 0.041 Uiso 1 1 calc R . .
C17 C 0.6335(6) 0.3945(4) 1.4116(3) 0.0304(9) Uani 1 1 d . . .
C15 C 0.7643(7) 0.3506(4) 1.5842(3) 0.0326(10) Uani 1 1 d . . .
C13 C 0.8547(7) 0.6016(4) 1.5691(3) 0.0324(9) Uani 1 1 d . . .
C4 C 0.7951(7) 0.2394(5) 1.6506(3) 0.0358(10) Uani 1 1 d . . .
C9 C 0.5206(6) 0.3385(4) 1.2946(3) 0.0305(9) Uani 1 1 d . . .
C3 C 0.9715(7) 0.7706(4) 1.6256(3) 0.0360(10) Uani 1 1 d . . .
C2 C 0.3061(7) 0.4878(4) 1.0632(3) 0.0349(10) Uani 1 1 d . . .
C5 C 0.3666(6) 0.1405(4) 1.1296(3) 0.0321(9) Uani 1 1 d . . .
C7 C 0.3655(6) 0.3796(4) 1.1250(3) 0.0312(9) Uani 1 1 d . . .
C1 C 0.3120(7) -0.0225(4) 1.0689(3) 0.0359(10) Uani 1 1 d . . .
O4 O 0.2077(5) 0.4290(3) 0.9622(2) 0.0553(10) Uani 1 1 d . . .
H4A H 0.1701 0.4922 0.9358 0.066 Uiso 1 1 calc R . .
O2 O 0.2247(5) -0.0706(3) 0.9740(2) 0.0524(9) Uani 1 1 d . . .
O8 O 1.0051(6) 0.8609(3) 1.5596(2) 0.0577(10) Uani 1 1 d . . .
H8B H 1.0717 0.9519 1.5941 0.069 Uiso 1 1 calc R . .
O7 O 1.0271(6) 0.8157(3) 1.7219(2) 0.0592(10) Uani 1 1 d . . .
O6 O 0.6639(5) 0.1054(3) 1.6294(2) 0.0572(10) Uani 1 1 d . . .
O5 O 0.9729(5) 0.2986(3) 1.7291(2) 0.0504(9) Uani 1 1 d . . .
H5A H 0.9862 0.2309 1.7595 0.061 Uiso 1 1 calc R . .
O3 O 0.3564(6) 0.6217(3) 1.1093(2) 0.0564(10) Uani 1 1 d . . .
O1 O 0.3743(6) -0.1018(3) 1.1331(2) 0.0579(10) Uani 1 1 d . . .
H1A H 0.3733 -0.1805 1.0974 0.069 Uiso 1 1 calc R . .
O1W O 1.2865(5) 1.1402(3) 1.6649(2) 0.0530(9) Uani 1 1 d . . .
H1WA H 1.3175 1.1756 1.7323 0.080 Uiso 1 1 d R . .
H1WB H 1.3963 1.1298 1.6542 0.080 Uiso 1 1 d R . .
O2W O 0.1077(5) 0.6186(3) 0.8656(2) 0.0592(10) Uani 1 1 d . . .
H2WA H 0.1618 0.7169 0.8906 0.089 Uiso 1 1 d R . .
H2WB H 0.0688 0.6144 0.7987 0.089 Uiso 1 1 d R . .
O3W O 1.1035(5) 0.1224(3) 1.8358(2) 0.0562(10) Uani 1 1 d . . .
H3WA H 1.0952 0.0296 1.8197 0.084 Uiso 1 1 d R . .
H3WB H 1.1640 0.1547 1.9035 0.084 Uiso 1 1 d R . .
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'
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
C15 C16 C17 119.8(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C13 N2 C15 116.1(3) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C17 C12 H12A 120.0 . . ?
C7 N1 C5 115.6(3) . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C16 C17 C12 116.4(3) . . ?
C16 C17 C9 122.2(3) . . ?
C12 C17 C9 121.3(3) . . ?
N2 C15 C16 123.9(3) . . ?
N2 C15 C4 116.8(3) . . ?
C16 C15 C4 119.3(3) . . ?
N2 C13 C12 123.5(3) . . ?
N2 C13 C3 114.6(3) . . ?
C12 C13 C3 121.9(3) . . ?
O6 C4 O5 124.7(4) . . ?
O6 C4 C15 121.7(4) . . ?
O5 C4 C15 113.6(4) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 C17 121.7(3) . . ?
C8 C9 C17 121.7(3) . . ?
O7 C3 O8 124.6(4) . . ?
O7 C3 C13 122.5(3) . . ?
O8 C3 C13 112.9(3) . . ?
O3 C2 O4 124.9(4) . . ?
O3 C2 C7 119.4(3) . . ?
O4 C2 C7 115.6(3) . . ?
N1 C5 C10 123.9(3) . . ?
N1 C5 C1 115.9(3) . . ?
C10 C5 C1 120.2(3) . . ?
N1 C7 C8 124.3(3) . . ?
N1 C7 C2 117.8(3) . . ?
C8 C7 C2 117.9(3) . . ?
O2 C1 O1 125.4(4) . . ?
O2 C1 C5 123.7(3) . . ?
O1 C1 C5 110.9(3) . . ?
C2 O4 H4A 109.5 . . ?
C3 O8 H8B 109.5 . . ?
C4 O5 H5A 109.5 . . ?
C1 O1 H1A 109.5 . . ?
H1WA O1W H1WB 106.8 . . ?
H2WA O2W H2WB 99.6 . . ?
H3WA O3W H3WB 105.6 . . ?
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
C16 C15 1.376(5) . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9300 . ?
N2 C13 1.342(4) . ?
N2 C15 1.343(5) . ?
C12 C13 1.375(5) . ?
C12 C17 1.395(5) . ?
C12 H12A 0.9300 . ?
N1 C7 1.340(4) . ?
N1 C5 1.340(4) . ?
C10 C5 1.377(5) . ?
C10 C9 1.388(5) . ?
C10 H10A 0.9300 . ?
C8 C7 1.375(5) . ?
C8 C9 1.388(5) . ?
C8 H8A 0.9300 . ?
C17 C9 1.478(5) . ?
C15 C4 1.496(5) . ?
C13 C3 1.495(5) . ?
C4 O6 1.220(5) . ?
C4 O5 1.294(5) . ?
C3 O7 1.201(4) . ?
C3 O8 1.304(4) . ?
C2 O3 1.210(4) . ?
C2 O4 1.282(4) . ?
C2 C7 1.499(5) . ?
C5 C1 1.502(5) . ?
C1 O2 1.195(4) . ?
C1 O1 1.302(4) . ?
O4 H4A 0.8200 . ?
O8 H8B 0.8200 . ?
O5 H5A 0.8200 . ?
O1 H1A 0.8200 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8500 . ?
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
O4 H4A O2W 0.82 1.72 2.530(4) 171.4 .
O5 H5A O3W 0.82 1.79 2.586(4) 161.7 .
O8 H8B O1W 0.82 1.82 2.610(4) 162.7 .
O1 H1A O3 0.82 1.86 2.540(4) 139.6 1_545
C10 H10A O1 0.93 2.33 2.659(5) 100.2 .
C16 H16A O6 0.93 2.59 2.857(5) 96.8 .
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
C15 C16 C17 C12 -4.1(6) . . . . ?
C15 C16 C17 C9 173.6(4) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
C13 C12 C17 C9 -178.3(4) . . . . ?
C13 N2 C15 C16 -1.7(6) . . . . ?
C13 N2 C15 C4 175.0(4) . . . . ?
C17 C16 C15 N2 5.5(7) . . . . ?
C17 C16 C15 C4 -171.1(4) . . . . ?
C15 N2 C13 C12 -3.3(6) . . . . ?
C15 N2 C13 C3 178.8(4) . . . . ?
C17 C12 C13 N2 4.4(6) . . . . ?
C17 C12 C13 C3 -177.8(4) . . . . ?
N2 C15 C4 O6 157.4(4) . . . . ?
C16 C15 C4 O6 -25.7(6) . . . . ?
N2 C15 C4 O5 -23.9(5) . . . . ?
C16 C15 C4 O5 153.0(4) . . . . ?
C5 C10 C9 C8 0.6(6) . . . . ?
C5 C10 C9 C17 -178.2(4) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C17 178.6(4) . . . . ?
C16 C17 C9 C10 -18.4(6) . . . . ?
C12 C17 C9 C10 159.3(4) . . . . ?
C16 C17 C9 C8 162.8(4) . . . . ?
C12 C17 C9 C8 -19.5(6) . . . . ?
N2 C13 C3 O7 -18.3(6) . . . . ?
C12 C13 C3 O7 163.7(4) . . . . ?
N2 C13 C3 O8 161.6(4) . . . . ?
C12 C13 C3 O8 -16.3(6) . . . . ?
C7 N1 C5 C10 0.1(6) . . . . ?
C7 N1 C5 C1 -179.2(4) . . . . ?
C9 C10 C5 N1 -0.6(6) . . . . ?
C9 C10 C5 C1 178.7(4) . . . . ?
C5 N1 C7 C8 0.3(6) . . . . ?
C5 N1 C7 C2 -178.8(4) . . . . ?
C9 C8 C7 N1 -0.3(6) . . . . ?
C9 C8 C7 C2 178.8(4) . . . . ?
O3 C2 C7 N1 -177.7(4) . . . . ?
O4 C2 C7 N1 0.8(6) . . . . ?
O3 C2 C7 C8 3.2(6) . . . . ?
O4 C2 C7 C8 -178.4(4) . . . . ?
N1 C5 C1 O2 -0.9(6) . . . . ?
C10 C5 C1 O2 179.7(4) . . . . ?
N1 C5 C1 O1 178.5(4) . . . . ?
C10 C5 C1 O1 -0.9(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652592
