#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/89/2208986.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_2208986
loop_
_publ_author_name
'Xu, Han'
'Sun, Ran'
'Li, Yi-Zhi'
'Bai, Jun-Feng'
_publ_section_title
;
 Poly[[diaqua-μ-1,2-benzene-1,2-dicarboxylato-μ-4,4'-bipyridine-copper(II)]
 dihydrate]: a two-dimensional copper(II) polymer
;
_journal_coeditor_code           SA2002
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_page_last               m1158
_journal_paper_doi               10.1107/S1600536806014711
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C10 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C18 H16 Cu N2 O6, 2H2 O'
_chemical_formula_sum            'C18 H20 Cu N2 O8'
_chemical_formula_weight         455.90
_chemical_name_systematic
;
Poly[[diaqua-μ-1,2-benzene-1,2-dicarboxylato-μ-4,4'-bipyridinecopper(II)]
dihydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.707(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6963(6)
_cell_length_b                   11.1028(8)
_cell_length_c                   12.9739(8)
_cell_measurement_reflns_used    2114
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.63
_cell_volume                     922.25(12)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4576
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0541
_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)+(0.068P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                1292
_reflns_number_total             1626
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sa2002.cif
_cod_data_source_block           I
_cod_original_cell_volume        922.25(11)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2208986
_cod_database_fobs_code          2208986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
C C1 1.1298(7) 0.5236(4) 0.7328(5) 0.0370(10) Uani d . 1
H H1 1.2225 0.4811 0.7217 0.044 Uiso calc R 1
C C2 1.1343(7) 0.6463(4) 0.7304(4) 0.0358(10) Uani d . 1
H H2 1.2255 0.6858 0.7160 0.043 Uiso calc R 1
C C3 1.0000 0.7121(5) 0.7500 0.0316(12) Uani d S 1
C C4 1.0000 0.8452(5) 0.7500 0.0329(13) Uani d S 1
C C5 0.9710(7) 0.9099(4) 0.6499(4) 0.0347(10) Uani d . 1
H H5 0.9532 0.8701 0.5816 0.042 Uiso calc R 1
C C6 0.9691(6) 1.0335(4) 0.6534(4) 0.0303(9) Uani d . 1
H H6 0.9448 1.0753 0.5844 0.036 Uiso calc R 1
C C7 0.4874(7) 1.2727(4) 0.6309(4) 0.0368(10) Uani d . 1
C C8 0.4975(7) 1.1566(4) 0.6958(4) 0.0310(9) Uani d . 1
C C9 0.4919(7) 1.0477(4) 0.6410(4) 0.0341(10) Uani d . 1
H H9 0.4857 1.0477 0.5674 0.041 Uiso calc R 1
C C10 0.4956(6) 0.9380(4) 0.6955(4) 0.0350(10) Uani d . 1
H H10 0.4920 0.8656 0.6583 0.042 Uiso calc R 1
Cu Cu1 1.0000 1.27973(7) 0.7500 0.0285(3) Uani d S 1
N N1 1.0000 0.4610(4) 0.7500 0.0324(11) Uani d S 1
N N2 1.0000 1.0981(4) 0.7500 0.0338(11) Uani d S 1
O O1 0.3402(5) 0.5881(3) 0.5597(3) 0.0411(8) Uani d . 1
H H1A 0.319(11) 0.512(6) 0.523(7) 0.085 Uiso d . 1
H H1B 0.445(11) 0.622(6) 0.565(6) 0.082 Uiso d . 1
O O2 1.0025(5) 1.2820(3) 0.5959(3) 0.0348(7) Uani d . 1
H H2A 0.865(12) 1.301(6) 0.537(7) 0.084 Uiso d . 1
H H2B 1.042(12) 1.335(7) 0.584(7) 0.087 Uiso d . 1
O O3 0.6250(5) 1.2903(3) 0.6104(3) 0.0423(8) Uani d . 1
O O4 0.3387(4) 1.3430(3) 0.6018(3) 0.0335(7) Uani d . 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C ables 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
_geom_angle_publ_flag
N1 C1 C2 . . 123.7(4) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 119.1(4) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C2 C3 C2 2_756 . 117.1(5) ?
C2 C3 C4 2_756 . 121.5(3) ?
C2 C3 C4 . . 121.5(3) ?
C5 C4 C5 2_756 . 117.8(6) ?
C5 C4 C3 2_756 . 121.1(3) ?
C5 C4 C3 . . 121.1(3) ?
C6 C5 C4 . . 119.0(4) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
N2 C6 C5 . . 124.3(4) ?
N2 C6 H6 . . 117.9 ?
C5 C6 H6 . . 117.9 ?
O3 C7 O4 . . 125.4(4) ?
O3 C7 C8 . . 117.7(4) ?
O4 C7 C8 . . 116.9(4) ?
C8 C8 C9 2_656 . 119.6(3) ?
C8 C8 C7 2_656 . 121.8(2) ?
C9 C8 C7 . . 118.5(4) ?
C8 C9 C10 . . 120.8(4) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C10 C10 C9 2_656 . 119.6(2) ?
C10 C10 H10 2_656 . 120.2 ?
C9 C10 H10 . . 120.2 ?
O2 Cu1 O2 2_756 . 178.57(19) y
O2 Cu1 N1 2_756 1_565 89.29(9) y
O2 Cu1 N1 . 1_565 89.29(9) ?
O2 Cu1 N2 2_756 . 90.71(9) y
O2 Cu1 N2 . . 90.71(9) ?
N1 Cu1 N2 1_565 . 180 y
O2 Cu1 O3 2_756 2_756 85.44(12) y
O2 Cu1 O3 . 2_756 94.49(12) y
N1 Cu1 O3 1_565 2_756 87.21(8) y
N2 Cu1 O3 . 2_756 92.79(8) y
O2 Cu1 O3 2_756 . 94.49(12) ?
O2 Cu1 O3 . . 85.44(12) ?
N1 Cu1 O3 1_565 . 87.21(8) ?
N2 Cu1 O3 . . 92.79(8) ?
O3 Cu1 O3 2_756 . 174.42(16) y
C1 N1 C1 2_756 . 117.2(5) ?
C1 N1 Cu1 2_756 1_545 121.4(3) ?
C1 N1 Cu1 . 1_545 121.4(3) ?
C6 N2 C6 . 2_756 115.6(5) ?
C6 N2 Cu1 . . 122.2(3) ?
C6 N2 Cu1 2_756 . 122.2(3) ?
H1A O1 H1B . . 109(6) ?
Cu1 O2 H2A . . 100(4) ?
Cu1 O2 H2B . . 117(6) ?
H2A O2 H2B . . 94(7) ?
C7 O3 Cu1 . . 129.7(3) ?
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
C1 N1 . 1.334(5) y
C1 C2 . 1.364(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.399(5) ?
C2 H2 . 0.9300 ?
C3 C2 2_756 1.399(5) ?
C3 C4 . 1.479(8) ?
C4 C5 2_756 1.389(5) ?
C4 C5 . 1.389(5) ?
C5 C6 . 1.373(6) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.346(5) y
C6 H6 . 0.9300 ?
C7 O3 . 1.242(6) y
C7 O4 . 1.258(5) y
C7 C8 . 1.517(6) ?
C8 C8 2_656 1.386(8) ?
C8 C9 . 1.392(6) ?
C9 C10 . 1.400(6) ?
C9 H9 . 0.9300 ?
C10 C10 2_656 1.378(9) ?
C10 H10 . 0.9300 ?
Cu1 O2 2_756 2.010(3) y
Cu1 O2 . 2.010(3) y
Cu1 N1 1_565 2.012(5) y
Cu1 N2 . 2.017(5) y
Cu1 O3 2_756 2.413(3) y
Cu1 O3 . 2.413(3) ?
N1 C1 2_756 1.334(5) ?
N1 Cu1 1_545 2.012(5) ?
N2 C6 2_756 1.346(5) y
O1 H1A . 0.93(7) ?
O1 H1B . 0.86(7) ?
O2 H2A . 0.92(8) ?
O2 H2B . 0.71(7) ?
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
O1 H1A O4 1_545 0.93(7) 2.10(7) 2.777(4) 128(6)
O1 H1B O3 3_676 0.86(7) 2.25(7) 2.724(4) 115(6)
O2 H2A O1 3_676 0.92(8) 1.84(7) 2.684(5) 150(6)
O2 H2A O3 . 0.92(8) 2.50(7) 3.015(5) 115(5)
O2 H2B O4 1_655 0.71(7) 2.17(8) 2.635(4) 124(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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . . 1.6(7)
C1 C2 C3 C2 . 2_756 -0.8(3)
C1 C2 C3 C4 . . 179.2(3)
C2 C3 C4 C5 2_756 2_756 55.1(3)
C2 C3 C4 C5 . 2_756 -124.9(3)
C2 C3 C4 C5 2_756 . -124.9(3)
C2 C3 C4 C5 . . 55.1(3)
C3 C4 C5 C6 . . 179.0(3)
C4 C5 C6 N2 . . 2.1(6)
O3 C7 C8 C8 . 2_656 124.5(6)
O4 C7 C8 C8 . 2_656 -55.9(7)
O3 C7 C8 C9 . . -58.5(6)
O4 C7 C8 C9 . . 121.1(5)
C8 C8 C9 C10 2_656 . -1.3(7)
C7 C8 C9 C10 . . -178.4(4)
C8 C9 C10 C10 . 2_656 0.1(7)
C2 C1 N1 C1 . 2_756 -0.8(3)
C2 C1 N1 Cu1 . 1_545 179.2(3)
C5 C6 N2 Cu1 . . 178.9(3)
O2 Cu1 N2 C6 2_756 . 169.5(2)
O2 Cu1 N2 C6 . . -10.5(2)
O3 Cu1 N2 C6 2_756 . -105.0(2)
O3 Cu1 N2 C6 . . 75.0(2)
O2 Cu1 N2 C6 2_756 2_756 -10.5(2)
O2 Cu1 N2 C6 . 2_756 169.5(2)
O3 Cu1 N2 C6 2_756 2_756 75.0(2)
O3 Cu1 N2 C6 . 2_756 -105.0(2)
O4 C7 O3 Cu1 . . 129.1(4)
C8 C7 O3 Cu1 . . -51.3(6)
O2 Cu1 O3 C7 2_756 . -15.1(4)
O2 Cu1 O3 C7 . . 166.3(4)
N1 Cu1 O3 C7 1_565 . -104.2(4)
N2 Cu1 O3 C7 . . 75.8(4)
