#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214752.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_2214752
loop_
_publ_author_name
'Wang, Xiao-Yan'
'Dong, Chen-Chen'
'Deng, Xiao-Tao'
'Wang, Cheng-Gang'
'Hu, Bo'
_publ_section_title
catena-Poly[[diaqua(2,2'-bipyridine-κ²N,N')cadmium(II)]-μ-phthalato-κ²O:O']
_journal_coeditor_code           IM2023
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2079
_journal_page_last               m2079
_journal_paper_doi               10.1107/S1600536807032035
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H4 O4) (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C18 H16 Cd N2 O6'
_chemical_formula_sum            'C18 H16 Cd N2 O6'
_chemical_formula_weight         468.73
_chemical_name_systematic
;
catena-Poly[[diaqua(2,2'-bipyridine-κ²N,N')cadmium(II)]-
μ-phthalato-κ²O:O']
;
_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                92.6760(10)
_cell_angle_beta                 100.8090(10)
_cell_angle_gamma                90.3820(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1268(5)
_cell_length_b                   10.0900(8)
_cell_length_c                   12.2110(9)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.58
_cell_volume                     861.46(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5178
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0343
_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)+(0.0547P)²+0.8703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                2993
_reflns_number_total             3237
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        861.50(10)
_cod_database_code               2214752
_cod_database_fobs_code          2214752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd Cd2 0.17038(4) 0.02430(3) 0.23625(2) 0.02881(13) Uani d . 1
N N1 0.1757(5) -0.1635(4) 0.3463(3) 0.0335(8) Uani d . 1
N N2 0.2500(5) 0.0849(4) 0.4289(3) 0.0358(8) Uani d . 1
O O1 -0.0341(4) 0.1911(3) 0.2320(3) 0.0367(7) Uani d . 1
O O1W 0.3260(5) -0.1045(3) 0.1228(3) 0.0368(7) Uani d D 1
O O2W -0.1092(5) -0.0851(3) 0.1248(3) 0.0378(7) Uani d D 1
C C1 -0.0826(6) 0.2393(4) 0.1376(4) 0.0318(9) Uani d . 1
C C2 -0.2245(6) 0.3485(4) 0.1321(3) 0.0272(8) Uani d . 1
C C3 -0.1681(7) 0.4770(4) 0.1130(4) 0.0371(10) Uani d . 1
H H3 -0.0472 0.4919 0.0973 0.045 Uiso calc R 1
C C4 -0.2906(8) 0.5825(5) 0.1172(4) 0.0511(13) Uani d . 1
H H4 -0.2524 0.6674 0.1032 0.061 Uiso calc R 1
C C5 -0.4691(8) 0.5617(5) 0.1420(4) 0.0480(12) Uani d . 1
H H5 -0.5498 0.6330 0.1462 0.058 Uiso calc R 1
C C6 -0.5291(7) 0.4355(5) 0.1608(4) 0.0388(10) Uani d . 1
H H6 -0.6495 0.4219 0.1777 0.047 Uiso calc R 1
C C7 -0.4064(6) 0.3275(4) 0.1542(3) 0.0300(8) Uani d . 1
C C8 -0.4824(6) 0.1897(4) 0.1651(3) 0.0290(8) Uani d . 1
C C9 0.1466(7) -0.2885(5) 0.3006(4) 0.0436(11) Uani d . 1
H H9 0.1229 -0.3007 0.2232 0.052 Uiso calc R 1
C C10 0.1505(8) -0.3987(5) 0.3640(5) 0.0520(13) Uani d . 1
H H10 0.1322 -0.4835 0.3301 0.062 Uiso calc R 1
C C11 0.1822(9) -0.3802(5) 0.4781(5) 0.0537(13) Uani d . 1
H H11 0.1841 -0.4525 0.5229 0.064 Uiso calc R 1
C C12 0.2110(8) -0.2535(5) 0.5255(4) 0.0462(11) Uani d . 1
H H12 0.2329 -0.2397 0.6027 0.055 Uiso calc R 1
C C13 0.2073(6) -0.1463(4) 0.4578(3) 0.0321(9) Uani d . 1
C C14 0.2451(6) -0.0068(4) 0.5035(3) 0.0314(9) Uani d . 1
C C15 0.2745(7) 0.0255(5) 0.6174(4) 0.0392(10) Uani d . 1
H H15 0.2672 -0.0394 0.6681 0.047 Uiso calc R 1
C C16 0.3146(7) 0.1553(5) 0.6536(4) 0.0440(11) Uani d . 1
H H16 0.3362 0.1790 0.7295 0.053 Uiso calc R 1
C C17 0.3227(7) 0.2497(5) 0.5776(4) 0.0436(11) Uani d . 1
H H17 0.3508 0.3380 0.6007 0.052 Uiso calc R 1
C C18 0.2879(7) 0.2104(5) 0.4658(4) 0.0423(11) Uani d . 1
H H18 0.2911 0.2744 0.4138 0.051 Uiso calc R 1
O O2 -0.0222(5) 0.2038(4) 0.0518(3) 0.0463(8) Uani d . 1
O O3 -0.6024(5) 0.1793(3) 0.2278(3) 0.0413(7) Uani d . 1
O O4 -0.4241(4) 0.0953(3) 0.1102(3) 0.0391(7) Uani d . 1
H H1WA 0.399(7) -0.051(5) 0.104(4) 0.059 Uiso d D 1
H H2WA -0.191(6) -0.029(4) 0.118(4) 0.059 Uiso d D 1
H H2WB -0.097(8) -0.110(5) 0.062(2) 0.059 Uiso d D 1
H H1WB 0.257(7) -0.134(5) 0.065(3) 0.059 Uiso d 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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
O1 Cd2 O3 . 1_655 86.89(12)
O1 Cd2 O1W . . 141.77(11)
O3 Cd2 O1W 1_655 . 85.07(11)
O1 Cd2 N2 . . 84.07(12)
O3 Cd2 N2 1_655 . 81.96(12)
O1W Cd2 N2 . . 131.33(12)
O1 Cd2 N1 . . 125.60(12)
O3 Cd2 N1 1_655 . 131.22(12)
O1W Cd2 N1 . . 86.34(12)
N2 Cd2 N1 . . 68.64(12)
O1 Cd2 O2W . . 81.03(11)
O3 Cd2 O2W 1_655 . 141.92(12)
O1W Cd2 O2W . . 82.64(11)
N2 Cd2 O2W . . 131.78(12)
N1 Cd2 O2W . . 83.77(12)
C13 N1 C9 . . 118.3(4)
C13 N1 Cd2 . . 119.3(3)
C9 N1 Cd2 . . 122.3(3)
C18 N2 C14 . . 118.4(4)
C18 N2 Cd2 . . 121.9(3)
C14 N2 Cd2 . . 119.6(3)
C1 O1 Cd2 . . 114.5(3)
Cd2 O1W H1WA . . 102(4)
Cd2 O1W H1WB . . 114(4)
H1WA O1W H1WB . . 107(3)
Cd2 O2W H2WA . . 105(4)
Cd2 O2W H2WB . . 115(4)
H2WA O2W H2WB . . 107(3)
O2 C1 O1 . . 125.5(4)
O2 C1 C2 . . 119.2(4)
O1 C1 C2 . . 115.3(4)
C7 C2 C3 . . 119.0(4)
C7 C2 C1 . . 121.5(4)
C3 C2 C1 . . 119.2(4)
C4 C3 C2 . . 120.7(4)
C4 C3 H3 . . 119.7
C2 C3 H3 . . 119.7
C5 C4 C3 . . 120.0(4)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C4 C5 C6 . . 120.6(4)
C4 C5 H5 . . 119.7
C6 C5 H5 . . 119.7
C5 C6 C7 . . 119.5(4)
C5 C6 H6 . . 120.2
C7 C6 H6 . . 120.2
C2 C7 C6 . . 120.1(4)
C2 C7 C8 . . 121.6(4)
C6 C7 C8 . . 118.2(4)
O4 C8 O3 . . 125.2(4)
O4 C8 C7 . . 118.2(4)
O3 C8 C7 . . 116.6(4)
N1 C9 C10 . . 122.8(5)
N1 C9 H9 . . 118.6
C10 C9 H9 . . 118.6
C11 C10 C9 . . 118.5(5)
C11 C10 H10 . . 120.8
C9 C10 H10 . . 120.8
C10 C11 C12 . . 119.2(5)
C10 C11 H11 . . 120.4
C12 C11 H11 . . 120.4
C11 C12 C13 . . 119.9(5)
C11 C12 H12 . . 120.0
C13 C12 H12 . . 120.0
N1 C13 C12 . . 121.3(4)
N1 C13 C14 . . 115.9(4)
C12 C13 C14 . . 122.8(4)
N2 C14 C15 . . 121.9(4)
N2 C14 C13 . . 116.2(4)
C15 C14 C13 . . 121.9(4)
C16 C15 C14 . . 118.7(4)
C16 C15 H15 . . 120.6
C14 C15 H15 . . 120.6
C17 C16 C15 . . 119.8(4)
C17 C16 H16 . . 120.1
C15 C16 H16 . . 120.1
C16 C17 C18 . . 118.1(4)
C16 C17 H17 . . 120.9
C18 C17 H17 . . 120.9
N2 C18 C17 . . 123.1(4)
N2 C18 H18 . . 118.5
C17 C18 H18 . . 118.5
C8 O3 Cd2 . 1_455 132.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd2 O1 . 2.229(3)
Cd2 O3 1_655 2.264(3)
Cd2 O1W . 2.295(3)
Cd2 N2 . 2.364(4)
Cd2 N1 . 2.370(4)
Cd2 O2W . 2.419(3)
N1 C13 . 1.341(6)
N1 C9 . 1.353(6)
N2 C18 . 1.333(6)
N2 C14 . 1.334(5)
O1 C1 . 1.262(5)
O1W H1WA . 0.817(19)
O1W H1WB . 0.821(19)
O2W H2WA . 0.807(19)
O2W H2WB . 0.821(19)
C1 O2 . 1.243(5)
C1 C2 . 1.496(6)
C2 C7 . 1.389(6)
C2 C3 . 1.398(6)
C3 C4 . 1.386(7)
C3 H3 . 0.9300
C4 C5 . 1.379(8)
C4 H4 . 0.9300
C5 C6 . 1.383(7)
C5 H5 . 0.9300
C6 C7 . 1.410(6)
C6 H6 . 0.9300
C7 C8 . 1.510(6)
C8 O4 . 1.256(5)
C8 O3 . 1.257(5)
C9 C10 . 1.382(7)
C9 H9 . 0.9300
C10 C11 . 1.373(8)
C10 H10 . 0.9300
C11 C12 . 1.376(7)
C11 H11 . 0.9300
C12 C13 . 1.389(6)
C12 H12 . 0.9300
C13 C14 . 1.494(6)
C14 C15 . 1.390(6)
C15 C16 . 1.373(7)
C15 H15 . 0.9300
C16 C17 . 1.369(7)
C16 H16 . 0.9300
C17 C18 . 1.380(7)
C17 H17 . 0.9300
C18 H18 . 0.9300
O3 Cd2 1_455 2.264(3)
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
O1W H1WA O4 1_655 0.82(2) 1.92(2) 2.709(4) 161(5)
O2W H2WA O4 . 0.81(2) 2.08(2) 2.884(4) 172(6)
O2W H2WB O2 2 0.82(2) 1.97(2) 2.738(4) 156(5)
O1W H1WB O2 2 0.82(2) 2.08(2) 2.877(5) 164(5)
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
O1 Cd2 N1 C13 . . -61.5(3)
O3 Cd2 N1 C13 1_655 . 61.1(4)
O1W Cd2 N1 C13 . . 141.3(3)
N2 Cd2 N1 C13 . . 3.9(3)
O2W Cd2 N1 C13 . . -135.7(3)
O1 Cd2 N1 C9 . . 118.0(3)
O3 Cd2 N1 C9 1_655 . -119.4(3)
O1W Cd2 N1 C9 . . -39.2(3)
N2 Cd2 N1 C9 . . -176.6(4)
O2W Cd2 N1 C9 . . 43.8(3)
O1 Cd2 N2 C18 . . -48.8(4)
O3 Cd2 N2 C18 1_655 . 38.9(4)
O1W Cd2 N2 C18 . . 115.0(4)
N1 Cd2 N2 C18 . . 179.2(4)
O2W Cd2 N2 C18 . . -121.1(4)
O1 Cd2 N2 C14 . . 126.7(3)
O3 Cd2 N2 C14 1_655 . -145.6(3)
O1W Cd2 N2 C14 . . -69.5(4)
N1 Cd2 N2 C14 . . -5.3(3)
O2W Cd2 N2 C14 . . 54.4(4)
O3 Cd2 O1 C1 1_655 . 74.7(3)
O1W Cd2 O1 C1 . . -3.3(4)
N2 Cd2 O1 C1 . . 157.0(3)
N1 Cd2 O1 C1 . . -144.7(3)
O2W Cd2 O1 C1 . . -69.0(3)
Cd2 O1 C1 O2 . . -2.1(5)
Cd2 O1 C1 C2 . . 178.2(2)
O2 C1 C2 C7 . . 118.2(4)
O1 C1 C2 C7 . . -62.0(5)
O2 C1 C2 C3 . . -66.8(5)
O1 C1 C2 C3 . . 112.9(4)
C7 C2 C3 C4 . . 0.8(6)
C1 C2 C3 C4 . . -174.3(4)
C2 C3 C4 C5 . . 1.0(7)
C3 C4 C5 C6 . . -1.3(8)
C4 C5 C6 C7 . . -0.1(8)
C3 C2 C7 C6 . . -2.2(6)
C1 C2 C7 C6 . . 172.8(4)
C3 C2 C7 C8 . . 174.3(4)
C1 C2 C7 C8 . . -10.7(6)
C5 C6 C7 C2 . . 1.9(7)
C5 C6 C7 C8 . . -174.7(4)
C2 C7 C8 O4 . . -30.1(6)
C6 C7 C8 O4 . . 146.4(4)
C2 C7 C8 O3 . . 150.9(4)
C6 C7 C8 O3 . . -32.5(6)
C13 N1 C9 C10 . . -0.9(7)
Cd2 N1 C9 C10 . . 179.6(4)
N1 C9 C10 C11 . . 1.1(8)
C9 C10 C11 C12 . . -0.8(9)
C10 C11 C12 C13 . . 0.2(8)
C9 N1 C13 C12 . . 0.2(6)
Cd2 N1 C13 C12 . . 179.8(3)
C9 N1 C13 C14 . . 178.0(4)
Cd2 N1 C13 C14 . . -2.5(5)
C11 C12 C13 N1 . . 0.1(7)
C11 C12 C13 C14 . . -177.5(5)
C18 N2 C14 C15 . . 1.3(6)
Cd2 N2 C14 C15 . . -174.4(3)
C18 N2 C14 C13 . . -178.4(4)
Cd2 N2 C14 C13 . . 6.0(5)
N1 C13 C14 N2 . . -2.3(5)
C12 C13 C14 N2 . . 175.5(4)
N1 C13 C14 C15 . . 178.1(4)
C12 C13 C14 C15 . . -4.2(6)
N2 C14 C15 C16 . . -1.7(7)
C13 C14 C15 C16 . . 177.9(4)
C14 C15 C16 C17 . . 0.7(7)
C15 C16 C17 C18 . . 0.6(8)
C14 N2 C18 C17 . . 0.1(7)
Cd2 N2 C18 C17 . . 175.7(4)
C16 C17 C18 N2 . . -1.1(8)
O4 C8 O3 Cd2 . 1_455 -21.6(7)
C7 C8 O3 Cd2 . 1_455 157.3(3)
