#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/64/2216474.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_2216474
loop_
_publ_author_name
'Liang-Gui Wang'
_publ_section_title
;
 catena-Poly[[diaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylate]
;
_journal_coeditor_code           HB2612
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3155
_journal_page_last               m3155
_journal_paper_doi               10.1107/S1600536807060229
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H6 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Cu N2 O6'
_chemical_formula_sum            'C12 H10 Cu N2 O6'
_chemical_formula_weight         341.76
_chemical_name_systematic
;
catena-Poly[[diaquacopper(II)]-μ-2,2'-bipyridine-3,3'-dicarboxylate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.519(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3254(15)
_cell_length_b                   7.8829(10)
_cell_length_c                   13.1264(17)
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      3.16
_cell_volume                     1152.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2925
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.16
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0378
_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)+(0.1078P)²+11.1055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1007
_reflns_number_total             1044
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2612.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216474
_cod_database_fobs_code          2216474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O O2 0.4605(2) 1.0082(3) 0.13881(18) 0.0102(5) Uani d . 1
C C6 0.5228(3) 0.8739(4) 0.1493(2) 0.0089(7) Uani d . 1
Cu Cu1 0.5000 0.20313(7) 0.2500 0.0146(3) Uani d S 1
O O1 0.3250(2) 0.1907(3) 0.2842(2) 0.0119(6) Uani d D 1
O O3 0.6348(2) 0.8655(3) 0.17267(19) 0.0129(6) Uani d . 1
N N1 0.4346(2) 0.4120(4) 0.1575(2) 0.0089(6) Uani d . 1
C C1 0.3728(3) 0.3938(4) 0.0607(3) 0.0113(7) Uani d . 1
H H1 0.3488 0.2856 0.0372 0.014 Uiso calc R 1
C C2 0.3433(3) 0.5301(4) -0.0057(3) 0.0126(7) Uani d . 1
H H2 0.2944 0.5164 -0.0702 0.015 Uiso calc R 1
C C3 0.3893(3) 0.6873(4) 0.0274(3) 0.0104(7) Uani d . 1
H H3 0.3751 0.7802 -0.0168 0.012 Uiso calc R 1
C C4 0.4571(3) 0.7073(4) 0.1271(3) 0.0076(7) Uani d . 1
C C5 0.4708(3) 0.5671(4) 0.1933(2) 0.0077(7) Uani d . 1
H H1WA 0.265(2) 0.232(4) 0.242(3) 0.022(12) Uiso d D 1
H H1WB 0.311(3) 0.088(2) 0.301(3) 0.027(13) Uiso d D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O2 0.0115(12) 0.0049(12) 0.0126(12) 0.0014(9) -0.0022(9) -0.0005(9)
C6 0.0141(16) 0.0069(16) 0.0057(14) -0.0012(13) 0.0017(12) 0.0001(12)
Cu1 0.0149(4) 0.0106(4) 0.0174(4) 0.000 0.0007(3) 0.000
O1 0.0077(12) 0.0093(13) 0.0185(14) 0.0013(9) 0.0018(10) 0.0032(9)
O3 0.0094(12) 0.0088(12) 0.0193(13) 0.0003(9) -0.0005(10) 0.0003(10)
N1 0.0085(13) 0.0074(14) 0.0101(14) 0.0003(11) -0.0001(11) -0.0008(11)
C1 0.0094(16) 0.0097(16) 0.0137(16) -0.0015(12) -0.0003(13) -0.0027(13)
C2 0.0117(16) 0.0139(18) 0.0111(16) 0.0008(14) -0.0008(13) -0.0030(13)
C3 0.0088(17) 0.0122(17) 0.0094(17) 0.0030(12) -0.0006(13) -0.0002(12)
C4 0.0068(16) 0.0058(17) 0.0102(17) 0.0020(11) 0.0017(13) -0.0021(11)
C5 0.0068(15) 0.0074(15) 0.0087(17) -0.0001(12) 0.0013(12) -0.0019(12)
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
C6 O2 Cu1 . 1_565 119.4(2)
O3 C6 O2 . . 126.3(3)
O3 C6 C4 . . 116.3(3)
O2 C6 C4 . . 117.4(3)
N1 Cu1 N1 2_655 . 76.66(15)
N1 Cu1 O2 2_655 1_545 168.28(10)
N1 Cu1 O2 . 1_545 99.40(10)
N1 Cu1 O2 2_655 2_645 99.40(10)
N1 Cu1 O2 . 2_645 168.28(10)
O2 Cu1 O2 1_545 2_645 86.52(13)
N1 Cu1 O1 2_655 . 99.16(10)
N1 Cu1 O1 . . 85.03(10)
O2 Cu1 O1 1_545 . 91.41(10)
O2 Cu1 O1 2_645 . 84.71(9)
N1 Cu1 O1 2_655 2_655 85.03(10)
N1 Cu1 O1 . 2_655 99.16(10)
O2 Cu1 O1 1_545 2_655 84.71(9)
O2 Cu1 O1 2_645 2_655 91.41(9)
O1 Cu1 O1 . 2_655 174.69(13)
Cu1 O1 H1WA . . 121(3)
Cu1 O1 H1WB . . 108(3)
H1WA O1 H1WB . . 111(3)
C1 N1 C5 . . 120.0(3)
C1 N1 Cu1 . . 122.1(2)
C5 N1 Cu1 . . 117.2(2)
N1 C1 C2 . . 122.5(3)
N1 C1 H1 . . 118.8
C2 C1 H1 . . 118.8
C3 C2 C1 . . 117.6(3)
C3 C2 H2 . . 121.2
C1 C2 H2 . . 121.2
C2 C3 C4 . . 120.4(3)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C5 C4 C3 . . 118.1(3)
C5 C4 C6 . . 125.0(3)
C3 C4 C6 . . 116.4(3)
N1 C5 C4 . . 120.7(3)
N1 C5 C5 . 2_655 113.15(19)
C4 C5 C5 . 2_655 126.1(2)
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
O2 C6 . 1.266(4) ?
O2 Cu1 1_565 2.111(2) ?
C6 O3 . 1.250(4) ?
C6 C4 . 1.511(4) ?
Cu1 N1 2_655 2.099(3) ?
Cu1 N1 . 2.099(3) y
Cu1 O2 1_545 2.111(2) y
Cu1 O2 2_645 2.111(2) ?
Cu1 O1 . 2.113(2) y
Cu1 O1 2_655 2.113(2) ?
O1 H1WA . 0.86(3) ?
O1 H1WB . 0.86(2) ?
N1 C1 . 1.342(5) ?
N1 C5 . 1.346(4) ?
C1 C2 . 1.385(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.383(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.400(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.397(5) ?
C5 C5 2_655 1.516(6) ?
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 H1WB O3 2_645 0.86(3) 1.87(2) 2.647(3) 150(4)
O1 H1WA O3 3_445 0.86(2) 1.90(3) 2.744(3) 167(4)
