#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/30/2233032.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_2233032
loop_
_publ_author_name
'Wu, Qihui'
'Wang, Fuxiang'
'Jiang, Nanqing'
'Cao, Li'
'Pan, Qinhe'
_publ_section_title
;
 catena-Poly[[[triaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato-κ³N,N':O]
 monohydrate]
;
_journal_coeditor_code           YK2027
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1710
_journal_page_last               m1711
_journal_paper_doi               10.1107/S1600536811046423
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C12 H6 N2 O4) (H2 O)3], H2 O'
_chemical_formula_moiety         'C12 H12 Cu N2 O7, H2 O'
_chemical_formula_sum            'C12 H14 Cu N2 O8'
_chemical_formula_weight         377.79
_chemical_name_systematic
;
catena-Poly[[[triaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylato-
κ³N,N':O] monohydrate]
;
_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                 96.848(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.950(4)
_cell_length_b                   9.161(4)
_cell_length_c                   15.974(7)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      0.992
_cell_volume                     1445.7(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 5.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0543
_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)+(0.0663P)²+0.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                2268
_reflns_number_total             3585
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2027.cif
_cod_data_source_block           I
_cod_original_cell_volume        1445.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233032
_cod_database_fobs_code          2233032
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_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
_atom_site_symmetry_multiplicity
Cu Cu1 -0.03139(5) 0.32126(5) 0.24233(3) 0.02945(18) Uani d . 1 1
O O1 0.5391(3) 0.5386(4) 0.1205(3) 0.0636(12) Uani d . 1 1
O O2 0.4238(3) 0.6377(3) 0.21712(17) 0.0274(6) Uani d . 1 1
O O3 0.4864(3) 0.2420(4) 0.2535(2) 0.0508(9) Uani d . 1 1
O O4 0.6054(3) 0.4033(3) 0.3363(2) 0.0453(9) Uani d . 1 1
O O5 -0.1561(3) 0.1917(3) 0.1632(2) 0.0487(9) Uani d . 1 1
H H5A -0.2390 0.2119 0.1489 0.058 Uiso d R 1 1
H H5 -0.1267 0.1045 0.1642 0.058 Uiso d R 1 1
O O6 -0.1426(3) 0.5059(3) 0.19990(19) 0.0373(7) Uani d . 1 1
H H6A -0.1026 0.5863 0.2126 0.045 Uiso d R 1 1
H H6 -0.2252 0.5142 0.1795 0.045 Uiso d R 1 1
O O7 -0.1432(3) 0.3074(3) 0.3421(2) 0.0375(7) Uani d . 1 1
H H7A -0.2269 0.3278 0.3398 0.045 Uiso d R 1 1
H H7 -0.1294 0.2276 0.3689 0.045 Uiso d R 1 1
N N1 0.1256(3) 0.4331(3) 0.31322(19) 0.0232(7) Uani d . 1 1
N N2 0.1029(3) 0.3501(3) 0.1547(2) 0.0243(7) Uani d . 1 1
C C1 0.0730(4) 0.3334(5) 0.0718(3) 0.0346(10) Uani d . 1 1
H H1 -0.0109 0.2945 0.0514 0.042 Uiso calc . 1 1
C C2 0.1597(5) 0.3706(6) 0.0152(3) 0.0438(12) Uani d . 1 1
H H2 0.1373 0.3541 -0.0422 0.053 Uiso calc . 1 1
C C3 0.2821(5) 0.4335(5) 0.0460(3) 0.0399(11) Uani d . 1 1
H H3 0.3430 0.4599 0.0088 0.048 Uiso calc . 1 1
C C4 0.3149(4) 0.4575(4) 0.1313(2) 0.0264(8) Uani d . 1 1
C C5 0.2231(4) 0.4074(4) 0.1854(2) 0.0225(8) Uani d . 1 1
C C6 0.2437(4) 0.4159(4) 0.2795(2) 0.0230(8) Uani d . 1 1
C C7 0.3662(4) 0.4059(4) 0.3308(2) 0.0261(9) Uani d . 1 1
C C8 0.3664(4) 0.4325(5) 0.4164(3) 0.0370(10) Uani d . 1 1
H H8 0.4477 0.4297 0.4517 0.044 Uiso calc . 1 1
C C9 0.2479(5) 0.4629(6) 0.4497(3) 0.0420(11) Uani d . 1 1
H H9 0.2483 0.4865 0.5063 0.050 Uiso calc . 1 1
C C10 0.1292(4) 0.4572(5) 0.3962(3) 0.0336(10) Uani d . 1 1
H H10 0.0479 0.4707 0.4186 0.040 Uiso calc . 1 1
C C11 0.4367(4) 0.5507(5) 0.1593(3) 0.0335(10) Uani d . 1 1
C C12 0.4963(4) 0.3469(4) 0.3029(3) 0.0304(9) Uani d . 1 1
O O1W 0.5895(3) 0.2368(4) 0.0943(3) 0.0610(11) Uani d . 1 1
H H1WA 0.5835 0.3265 0.0808 0.073 Uiso d R 1 1
H H1W 0.5492 0.2392 0.1383 0.073 Uiso d R 1 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Cu1 O7 . . 95.69(14)
O5 Cu1 O2 . 2_545 88.56(12)
O7 Cu1 O2 . 2_545 90.86(11)
O5 Cu1 N2 . . 92.82(14)
O7 Cu1 N2 . . 171.37(12)
O2 Cu1 N2 2_545 . 87.91(12)
O5 Cu1 N1 . . 169.05(13)
O7 Cu1 N1 . . 92.80(12)
O2 Cu1 N1 2_545 . 84.41(12)
N2 Cu1 N1 . . 78.58(12)
O5 Cu1 O6 . . 90.61(12)
O7 Cu1 O6 . . 89.24(11)
O2 Cu1 O6 2_545 . 179.16(12)
N2 Cu1 O6 . . 92.12(12)
N1 Cu1 O6 . . 96.42(12)
C11 O2 Cu1 . 2 131.7(3)
Cu1 O5 H5A . . 122.6
Cu1 O5 H5 . . 110.6
H5A O5 H5 . . 122.0
Cu1 O6 H6A . . 114.2
Cu1 O6 H6 . . 130.3
H6A O6 H6 . . 114.7
Cu1 O7 H7A . . 124.9
Cu1 O7 H7 . . 111.9
H7A O7 H7 . . 108.0
C10 N1 C6 . . 119.2(3)
C10 N1 Cu1 . . 123.3(3)
C6 N1 Cu1 . . 110.8(2)
C1 N2 C5 . . 119.4(3)
C1 N2 Cu1 . . 125.1(3)
C5 N2 Cu1 . . 115.0(2)
N2 C1 C2 . . 123.1(4)
N2 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C1 C2 C3 . . 117.9(4)
C1 C2 H2 . . 121.1
C3 C2 H2 . . 121.1
C4 C3 C2 . . 120.8(4)
C4 C3 H3 . . 119.6
C2 C3 H3 . . 119.6
C3 C4 C5 . . 117.4(4)
C3 C4 C11 . . 118.1(4)
C5 C4 C11 . . 124.1(3)
N2 C5 C4 . . 121.2(3)
N2 C5 C6 . . 113.4(3)
C4 C5 C6 . . 125.4(3)
N1 C6 C7 . . 121.0(4)
N1 C6 C5 . . 112.5(3)
C7 C6 C5 . . 126.5(3)
C6 C7 C8 . . 117.8(4)
C6 C7 C12 . . 124.8(4)
C8 C7 C12 . . 116.7(4)
C9 C8 C7 . . 121.0(4)
C9 C8 H8 . . 119.5
C7 C8 H8 . . 119.5
C10 C9 C8 . . 117.7(4)
C10 C9 H9 . . 121.2
C8 C9 H9 . . 121.2
N1 C10 C9 . . 122.8(4)
N1 C10 H10 . . 118.6
C9 C10 H10 . . 118.6
O2 C11 O1 . . 125.8(4)
O2 C11 C4 . . 115.8(3)
O1 C11 C4 . . 118.3(4)
O3 C12 O4 . . 125.9(4)
O3 C12 C7 . . 117.1(4)
O4 C12 C7 . . 116.8(4)
H1WA O1W H1W . . 99.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O5 . 2.043(3)
Cu1 O7 . 2.053(3)
Cu1 O2 2_545 2.056(3)
Cu1 N2 . 2.064(3)
Cu1 N1 . 2.085(3)
Cu1 O6 . 2.090(3)
O1 C11 . 1.259(5)
O2 C11 . 1.239(5)
O2 Cu1 2 2.056(3)
O3 C12 . 1.241(5)
O4 C12 . 1.261(5)
O5 H5A . 0.8500
O5 H5 . 0.8500
O6 H6A . 0.8501
O6 H6 . 0.8509
O7 H7A . 0.8500
O7 H7 . 0.8499
N1 C10 . 1.341(5)
N1 C6 . 1.359(5)
N2 C1 . 1.332(5)
N2 C5 . 1.344(5)
C1 C2 . 1.365(6)
C1 H1 . 0.9300
C2 C3 . 1.383(6)
C2 H2 . 0.9300
C3 C4 . 1.380(6)
C3 H3 . 0.9300
C4 C5 . 1.408(5)
C4 C11 . 1.506(5)
C5 C6 . 1.495(5)
C6 C7 . 1.388(5)
C7 C8 . 1.389(6)
C7 C12 . 1.518(5)
C8 C9 . 1.379(6)
C8 H8 . 0.9300
C9 C10 . 1.373(6)
C9 H9 . 0.9300
C10 H10 . 0.9300
O1W H1WA . 0.8500
O1W H1W . 0.8500
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
O5 H5A O1W 1_455 0.85 1.84 2.669(5) 166.5
O5 H5 O4 2_545 0.85 1.86 2.689(4) 166.5
O6 H6A O3 2 0.85 1.88 2.715(5) 169.4
O6 H6 O1 1_455 0.85 2.43 3.282(5) 179.7
O7 H7A O4 1_455 0.85 1.80 2.642(4) 170.0
O7 H7 O1 2_545 0.85 1.95 2.711(4) 148.6
O1W H1WA O1 . 0.85 2.11 2.850(5) 145.7
O1W H1W O3 . 0.85 2.01 2.854(6) 170.0
