#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:21:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179687 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/09/7000945.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_7000945
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 H8 Cu2 N2 O12'
_chemical_formula_weight         523.30
_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                 107.124(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1533(14)
_cell_length_b                   18.168(3)
_cell_length_c                   6.3974(12)
_cell_measurement_reflns_used    527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.98
_cell_volume                     794.6(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4945
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0610
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                1164
_reflns_number_total             1831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813167h.txt
_cod_data_source_block           d
_cod_original_cell_volume        794.5(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000945
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
Cu1 Cu 0.09740(11) 0.30787(4) 0.21700(13) 0.0224(3) Uani 1 1 d . . .
N2 N -0.1215(7) 0.3714(3) 0.1285(8) 0.0177(11) Uani 1 1 d . . .
O4 O -0.3255(7) 0.3003(2) 0.5213(7) 0.0290(12) Uani 1 1 d . . .
O3 O -0.0398(7) 0.2808(3) 0.4495(7) 0.0251(10) Uani 1 1 d . . .
O2 O 0.1605(7) 0.3626(3) -0.0373(7) 0.0249(10) Uani 1 1 d . . .
C9 C -0.2064(9) 0.3131(3) 0.4226(10) 0.0208(13) Uani 1 1 d . . .
O1 O 0.0180(7) 0.4386(3) -0.3124(7) 0.0305(11) Uani 1 1 d . . .
O1w O 0.3252(7) 0.2435(2) 0.2964(7) 0.0255(10) Uani 1 1 d . . .
H2WA H 0.3373 0.2250 0.1789 0.031 Uiso 1 1 d R . .
H2WB H 0.3002 0.2082 0.3713 0.031 Uiso 1 1 d R . .
C6 C -0.4024(9) 0.4215(3) 0.1959(10) 0.0205(13) Uani 1 1 d . . .
H6A H -0.4898 0.4226 0.2784 0.025 Uiso 1 1 calc R . .
C3 C -0.1390(10) 0.4163(3) -0.0399(10) 0.0203(13) Uani 1 1 d . . .
C2 C -0.2914(9) 0.4667(4) -0.1009(10) 0.0217(14) Uani 1 1 d . . .
H2A H -0.3055 0.4970 -0.2216 0.026 Uiso 1 1 calc R . .
C5 C -0.2511(9) 0.3712(3) 0.2431(10) 0.0205(14) Uani 1 1 d . . .
C8 C 0.0237(9) 0.4059(4) -0.1439(10) 0.0222(14) Uani 1 1 d . . .
C1 C -0.4229(9) 0.4709(4) 0.0221(10) 0.0230(14) Uani 1 1 d . . .
O2w O 0.2904(7) 0.3984(3) 0.4821(8) 0.0340(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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 O1w 177.5(2) . . ?
N2 Cu1 O2 79.9(2) . . ?
O1w Cu1 O2 97.71(18) . . ?
N2 Cu1 O3 80.5(2) . . ?
O1w Cu1 O3 101.95(18) . . ?
O2 Cu1 O3 160.15(18) . . ?
N2 Cu1 O3 93.97(19) . 4_565 ?
O1w Cu1 O3 85.17(18) . 4_565 ?
O2 Cu1 O3 84.10(17) . 4_565 ?
O3 Cu1 O3 100.15(14) . 4_565 ?
C3 N2 C5 122.1(5) . . ?
C3 N2 Cu1 119.3(4) . . ?
C5 N2 Cu1 118.6(4) . . ?
C9 O3 Cu1 114.2(4) . . ?
C9 O3 Cu1 125.5(4) . 4_566 ?
Cu1 O3 Cu1 120.2(2) . 4_566 ?
C8 O2 Cu1 113.8(4) . . ?
O4 C9 O3 126.8(6) . . ?
O4 C9 C5 119.9(6) . . ?
O3 C9 C5 113.3(5) . . ?
C5 C6 C1 119.3(6) . . ?
N2 C3 C2 120.8(6) . . ?
N2 C3 C8 112.3(5) . . ?
C2 C3 C8 126.9(6) . . ?
C1 C2 C3 118.8(6) . . ?
N2 C5 C6 120.1(6) . . ?
N2 C5 C9 113.0(5) . . ?
C6 C5 C9 126.9(5) . . ?
O1 C8 O2 126.1(6) . . ?
O1 C8 C3 119.8(6) . . ?
O2 C8 C3 114.1(5) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 C1 121.1(7) . 3_465 ?
C6 C1 C1 120.1(7) . 3_465 ?
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
Cu1 N2 1.893(5) . ?
Cu1 O1w 1.948(4) . ?
Cu1 O2w 2.472(5) . ?
Cu1 O2 2.067(4) . ?
Cu1 O3 2.068(5) . ?
Cu1 O3 2.344(4) 4_565 ?
N2 C3 1.327(8) . ?
N2 C5 1.341(7) . ?
O4 C9 1.223(8) . ?
O3 C9 1.295(8) . ?
O3 Cu1 2.344(4) 4_566 ?
O2 C8 1.283(8) . ?
C9 C5 1.522(9) . ?
O1 C8 1.221(7) . ?
C6 C5 1.380(8) . ?
C6 C1 1.403(9) . ?
C3 C2 1.389(9) . ?
C3 C8 1.513(9) . ?
C2 C1 1.395(9) . ?
C1 C1 1.492(12) 3_465 ?
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
C2 H2A O2w 0.93 2.55 3.459(8) 165.8 3_565
C6 H6A O2w 0.93 2.36 3.275(8) 168.0 1_455
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
O1w Cu1 N2 C3 -12(5) . . . . ?
O2 Cu1 N2 C3 1.5(4) . . . . ?
O3 Cu1 N2 C3 178.6(5) . . . . ?
O3 Cu1 N2 C3 -81.8(5) 4_565 . . . ?
O1w Cu1 N2 C5 170(5) . . . . ?
O2 Cu1 N2 C5 -176.5(5) . . . . ?
O3 Cu1 N2 C5 0.6(5) . . . . ?
O3 Cu1 N2 C5 100.2(5) 4_565 . . . ?
N2 Cu1 O3 C9 4.2(4) . . . . ?
O1w Cu1 O3 C9 -175.4(4) . . . . ?
O2 Cu1 O3 C9 12.7(8) . . . . ?
O3 Cu1 O3 C9 -88.2(4) 4_565 . . . ?
N2 Cu1 O3 Cu1 -179.8(3) . . . 4_566 ?
O1w Cu1 O3 Cu1 0.6(3) . . . 4_566 ?
O2 Cu1 O3 Cu1 -171.3(4) . . . 4_566 ?
O3 Cu1 O3 Cu1 87.8(3) 4_565 . . 4_566 ?
N2 Cu1 O2 C8 -6.1(4) . . . . ?
O1w Cu1 O2 C8 173.3(4) . . . . ?
O3 Cu1 O2 C8 -14.6(8) . . . . ?
O3 Cu1 O2 C8 89.0(4) 4_565 . . . ?
Cu1 O3 C9 O4 171.0(5) . . . . ?
Cu1 O3 C9 O4 -4.8(9) 4_566 . . . ?
Cu1 O3 C9 C5 -7.4(6) . . . . ?
Cu1 O3 C9 C5 176.9(4) 4_566 . . . ?
C5 N2 C3 C2 1.8(9) . . . . ?
Cu1 N2 C3 C2 -176.1(4) . . . . ?
C5 N2 C3 C8 -179.5(5) . . . . ?
Cu1 N2 C3 C8 2.6(7) . . . . ?
N2 C3 C2 C1 1.9(9) . . . . ?
C8 C3 C2 C1 -176.7(6) . . . . ?
C3 N2 C5 C6 -3.9(9) . . . . ?
Cu1 N2 C5 C6 174.0(4) . . . . ?
C3 N2 C5 C9 177.6(5) . . . . ?
Cu1 N2 C5 C9 -4.5(7) . . . . ?
C1 C6 C5 N2 2.3(9) . . . . ?
C1 C6 C5 C9 -179.4(6) . . . . ?
O4 C9 C5 N2 -170.6(6) . . . . ?
O3 C9 C5 N2 7.9(8) . . . . ?
O4 C9 C5 C6 11.0(10) . . . . ?
O3 C9 C5 C6 -170.5(6) . . . . ?
Cu1 O2 C8 O1 -172.5(5) . . . . ?
Cu1 O2 C8 C3 8.9(6) . . . . ?
N2 C3 C8 O1 173.5(6) . . . . ?
C2 C3 C8 O1 -7.8(10) . . . . ?
N2 C3 C8 O2 -7.8(8) . . . . ?
C2 C3 C8 O2 170.9(6) . . . . ?
C3 C2 C1 C6 -3.3(9) . . . . ?
C3 C2 C1 C1 173.8(7) . . . 3_465 ?
C5 C6 C1 C2 1.3(9) . . . . ?
C5 C6 C1 C1 -175.8(7) . . . 3_465 ?
