#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/54/2215495.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_2215495
loop_
_publ_author_name
'Xiu-Mei Li'
'Qing-Wei Wang'
'Bo Liu'
_publ_section_title
;
 Poly[[[(2,2'-bipyridine)cadmium(II)]-μ₃-pyridine-2,4-dicarboxylato]
 monohydrate]
;
_journal_coeditor_code           HB2513
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2443
_journal_page_last               m2443
_journal_paper_doi               10.1107/S160053680704202X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C7 H3 N O4) (C10 H8 N2)] , H2 O'
_chemical_formula_moiety         'C17 H11 Cd N3 O4 , H2 O'
_chemical_formula_sum            'C17 H13 Cd N3 O5'
_chemical_formula_weight         451.70
_chemical_name_systematic
;
Poly[[[(2,2'-bipyridine)cadmium(II)]-μ₃-pyridine-2,4-dicarboxylato]
monohydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.0450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0969(6)
_cell_length_b                   14.4457(7)
_cell_length_c                   10.1629(5)
_cell_measurement_reflns_used    3238
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.29
_cell_volume                     1657.49(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13935
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2842
_reflns_number_total             3249
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2513.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215495
_cod_database_fobs_code          2215495
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_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 Cd1 0.244494(14) 0.182255(10) 0.898812(16) 0.02916(8) Uani d . 1
C C14 -0.0973(2) -0.14669(16) 0.7861(2) 0.0343(5) Uani d . 1
H H14A -0.0901 -0.1872 0.8599 0.041 Uiso calc R 1
C C4 0.5261(3) 0.00825(19) 1.2185(3) 0.0503(7) Uani d . 1
H H4A 0.6083 0.0115 1.2572 0.060 Uiso calc R 1
C C10 0.4989(3) 0.27229(19) 0.9184(3) 0.0485(7) Uani d . 1
H H10A 0.4496 0.3112 0.8492 0.058 Uiso calc R 1
O O2 0.07129(15) 0.10789(11) 0.86810(16) 0.0410(4) Uani d . 1
N N3 -0.16050(18) -0.17299(11) 0.65473(19) 0.0296(4) Uani d . 1
N N2 0.44967(18) 0.20406(14) 0.9674(2) 0.0361(4) Uani d . 1
N N1 0.34439(18) 0.06681(13) 1.05976(19) 0.0362(5) Uani d . 1
C C15 -0.16857(18) -0.11471(14) 0.5488(2) 0.0262(4) Uani d . 1
O O1 -0.0301(2) 0.15522(13) 0.6491(2) 0.0621(6) Uani d . 1
C C9 0.6189(3) 0.2877(2) 0.9654(3) 0.0604(8) Uani d . 1
H H9A 0.6498 0.3359 0.9286 0.072 Uiso calc R 1
C C5 0.4627(2) 0.07151(16) 1.1180(2) 0.0338(5) Uani d . 1
C C12 -0.05572(19) 0.00095(14) 0.7100(2) 0.0286(5) Uani d . 1
C C2 0.3452(3) -0.0643(2) 1.2019(3) 0.0607(8) Uani d . 1
H H2A 0.3030 -0.1094 1.2294 0.073 Uiso calc R 1
C C16 -0.11956(19) -0.02688(15) 0.5725(2) 0.0294(5) Uani d . 1
H H16A -0.1292 0.0130 0.4974 0.035 Uiso calc R 1
C C13 -0.0424(2) -0.06178(15) 0.8165(2) 0.0334(5) Uani d . 1
H H13A 0.0036 -0.0468 0.9090 0.040 Uiso calc R 1
C C6 0.5212(2) 0.14681(17) 1.0671(2) 0.0354(5) Uani d . 1
C C11 -0.0009(2) 0.09652(16) 0.7424(2) 0.0358(5) Uani d . 1
C C1 0.2879(3) 0.00001(19) 1.1009(3) 0.0474(6) Uani d . 1
H H1A 0.2058 -0.0032 1.0593 0.057 Uiso calc R 1
C C7 0.6434(3) 0.1597(2) 1.1185(3) 0.0546(7) Uani d . 1
H H7A 0.6921 0.1202 1.1874 0.066 Uiso calc R 1
C C3 0.4659(3) -0.0600(2) 1.2609(3) 0.0645(9) Uani d . 1
H H3A 0.5073 -0.1028 1.3291 0.077 Uiso calc R 1
C C8 0.6921(3) 0.2310(3) 1.0671(3) 0.0645(9) Uani d . 1
H H8A 0.7736 0.2404 1.1013 0.077 Uiso calc R 1
O O3 -0.26657(15) -0.23395(12) 0.38788(15) 0.0384(4) Uani d . 1
C C17 -0.22854(19) -0.15273(16) 0.4008(2) 0.0282(5) Uani d . 1
O O4 -0.23259(15) -0.10070(10) 0.30068(15) 0.0363(4) Uani d . 1
O O5 -0.1177(3) 0.2292(3) 0.3783(3) 0.1224(12) Uani d . 1
H H1W -0.1044 0.1901 0.4386 0.088(15) Uiso d R 1
H H2W -0.0417 0.2560 0.3627 0.23(3) Uiso d R 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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 N3 . 2_556 95.16(7)
O2 Cd1 O4 . 3_556 82.78(6)
N3 Cd1 O4 2_556 3_556 111.93(6)
O2 Cd1 N1 . . 88.76(7)
N3 Cd1 N1 2_556 . 152.10(6)
O4 Cd1 N1 3_556 . 95.96(6)
O2 Cd1 N2 . . 158.22(7)
N3 Cd1 N2 2_556 . 106.15(7)
O4 Cd1 N2 3_556 . 93.16(6)
N1 Cd1 N2 . . 70.31(7)
O2 Cd1 O3 . 2_556 99.18(6)
N3 Cd1 O3 2_556 2_556 69.74(6)
O4 Cd1 O3 3_556 2_556 177.36(6)
N1 Cd1 O3 . 2_556 82.36(6)
N2 Cd1 O3 . 2_556 84.37(6)
N3 C14 C13 . . 122.4(2)
N3 C14 H14A . . 118.8
C13 C14 H14A . . 118.8
C5 C4 C3 . . 119.2(3)
C5 C4 H4A . . 120.4
C3 C4 H4A . . 120.4
N2 C10 C9 . . 123.1(3)
N2 C10 H10A . . 118.4
C9 C10 H10A . . 118.4
C11 O2 Cd1 . . 117.70(14)
C14 N3 C15 . . 118.34(18)
C14 N3 Cd1 . 2_546 122.74(14)
C15 N3 Cd1 . 2_546 118.76(13)
C10 N2 C6 . . 118.6(2)
C10 N2 Cd1 . . 123.63(17)
C6 N2 Cd1 . . 117.67(16)
C1 N1 C5 . . 119.0(2)
C1 N1 Cd1 . . 122.66(17)
C5 N1 Cd1 . . 118.26(15)
N3 C15 C16 . . 122.14(18)
N3 C15 C17 . . 116.02(18)
C16 C15 C17 . . 121.75(18)
C8 C9 C10 . . 118.9(3)
C8 C9 H9A . . 120.6
C10 C9 H9A . . 120.6
N1 C5 C4 . . 121.0(2)
N1 C5 C6 . . 116.69(19)
C4 C5 C6 . . 122.3(2)
C13 C12 C16 . . 117.74(19)
C13 C12 C11 . . 120.72(19)
C16 C12 C11 . . 121.54(19)
C3 C2 C1 . . 118.0(3)
C3 C2 H2A . . 121.0
C1 C2 H2A . . 121.0
C15 C16 C12 . . 119.22(19)
C15 C16 H16A . . 120.4
C12 C16 H16A . . 120.4
C12 C13 C14 . . 120.0(2)
C12 C13 H13A . . 120.0
C14 C13 H13A . . 120.0
N2 C6 C7 . . 120.5(2)
N2 C6 C5 . . 116.8(2)
C7 C6 C5 . . 122.7(2)
O1 C11 O2 . . 126.2(2)
O1 C11 C12 . . 118.7(2)
O2 C11 C12 . . 115.1(2)
N1 C1 C2 . . 123.1(3)
N1 C1 H1A . . 118.5
C2 C1 H1A . . 118.5
C8 C7 C6 . . 119.9(3)
C8 C7 H7A . . 120.1
C6 C7 H7A . . 120.1
C2 C3 C4 . . 119.7(3)
C2 C3 H3A . . 120.2
C4 C3 H3A . . 120.2
C9 C8 C7 . . 119.1(3)
C9 C8 H8A . . 120.5
C7 C8 H8A . . 120.5
C17 O3 Cd1 . 2_546 117.30(12)
O3 C17 O4 . . 124.93(19)
O3 C17 C15 . . 118.07(18)
O4 C17 C15 . . 117.0(2)
C17 O4 Cd1 . 3_556 112.35(14)
H1W O5 H2W . . 115.0
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
Cd1 O2 . 2.2742(16) y
Cd1 N3 2_556 2.3030(17) y
Cd1 O4 3_556 2.3042(14) y
Cd1 N1 . 2.3446(18) y
Cd1 N2 . 2.346(2) y
Cd1 O3 2_556 2.4125(15) y
C14 N3 . 1.333(3) ?
C14 C13 . 1.376(3) ?
C14 H14A . 0.9300 ?
C4 C5 . 1.379(3) ?
C4 C3 . 1.384(4) ?
C4 H4A . 0.9300 ?
C10 N2 . 1.337(3) ?
C10 C9 . 1.374(4) ?
C10 H10A . 0.9300 ?
O2 C11 . 1.273(3) ?
N3 C15 . 1.342(3) ?
N3 Cd1 2_546 2.3030(17) ?
N2 C6 . 1.353(3) ?
N1 C1 . 1.334(3) ?
N1 C5 . 1.340(3) ?
C15 C16 . 1.384(3) ?
C15 C17 . 1.519(3) ?
O1 C11 . 1.226(3) ?
C9 C8 . 1.366(5) ?
C9 H9A . 0.9300 ?
C5 C6 . 1.488(3) ?
C12 C13 . 1.376(3) ?
C12 C16 . 1.391(3) ?
C12 C11 . 1.516(3) ?
C2 C3 . 1.366(4) ?
C2 C1 . 1.373(4) ?
C2 H2A . 0.9300 ?
C16 H16A . 0.9300 ?
C13 H13A . 0.9300 ?
C6 C7 . 1.392(4) ?
C1 H1A . 0.9300 ?
C7 C8 . 1.379(4) ?
C7 H7A . 0.9300 ?
C3 H3A . 0.9300 ?
C8 H8A . 0.9300 ?
O3 C17 . 1.250(3) ?
O3 Cd1 2_546 2.4125(15) ?
C17 O4 . 1.252(3) ?
O4 Cd1 3_556 2.3042(14) ?
O5 H1W . 0.8068 ?
O5 H2W . 1.0603 ?
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 H1W O1 1_555 0.807 2.063 2.783(4) 148.48
O5 H2W O2 4_565 1.060 2.384 3.308(4) 144.84
O5 H2W O1 4_565 1.060 2.568 3.333(4) 128.48
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
N3 Cd1 O2 C11 2_556 . 73.72(17)
O4 Cd1 O2 C11 3_556 . -37.78(17)
N1 Cd1 O2 C11 . . -133.95(17)
N2 Cd1 O2 C11 . . -118.2(2)
O3 Cd1 O2 C11 2_556 . 144.00(17)
C13 C14 N3 C15 . . 1.2(3)
C13 C14 N3 Cd1 . 2_546 176.65(18)
C9 C10 N2 C6 . . -0.6(4)
C9 C10 N2 Cd1 . . 176.1(2)
O2 Cd1 N2 C10 . . 162.49(18)
N3 Cd1 N2 C10 2_556 . -29.8(2)
O4 Cd1 N2 C10 3_556 . 84.1(2)
N1 Cd1 N2 C10 . . 179.3(2)
O3 Cd1 N2 C10 2_556 . -96.8(2)
O2 Cd1 N2 C6 . . -20.8(3)
N3 Cd1 N2 C6 2_556 . 146.84(16)
O4 Cd1 N2 C6 3_556 . -99.25(16)
N1 Cd1 N2 C6 . . -4.04(15)
O3 Cd1 N2 C6 2_556 . 79.84(16)
O2 Cd1 N1 C1 . . -5.54(19)
N3 Cd1 N1 C1 2_556 . 93.2(2)
O4 Cd1 N1 C1 3_556 . -88.15(19)
N2 Cd1 N1 C1 . . -179.4(2)
O3 Cd1 N1 C1 2_556 . 93.90(19)
O2 Cd1 N1 C5 . . 178.17(15)
N3 Cd1 N1 C5 2_556 . -83.1(2)
O4 Cd1 N1 C5 3_556 . 95.56(15)
N2 Cd1 N1 C5 . . 4.33(15)
O3 Cd1 N1 C5 2_556 . -82.39(15)
C14 N3 C15 C16 . . -3.9(3)
Cd1 N3 C15 C16 2_546 . -179.49(16)
C14 N3 C15 C17 . . 172.7(2)
Cd1 N3 C15 C17 2_546 . -2.9(2)
N2 C10 C9 C8 . . -0.1(5)
C1 N1 C5 C4 . . 0.4(3)
Cd1 N1 C5 C4 . . 176.85(18)
C1 N1 C5 C6 . . 179.4(2)
Cd1 N1 C5 C6 . . -4.2(2)
C3 C4 C5 N1 . . -1.0(4)
C3 C4 C5 C6 . . -179.9(2)
N3 C15 C16 C12 . . 2.6(3)
C17 C15 C16 C12 . . -173.8(2)
C13 C12 C16 C15 . . 1.3(3)
C11 C12 C16 C15 . . -179.5(2)
C16 C12 C13 C14 . . -3.8(3)
C11 C12 C13 C14 . . 177.0(2)
N3 C14 C13 C12 . . 2.7(4)
C10 N2 C6 C7 . . 0.8(3)
Cd1 N2 C6 C7 . . -176.09(18)
C10 N2 C6 C5 . . -179.7(2)
Cd1 N2 C6 C5 . . 3.5(3)
N1 C5 C6 N2 . . 0.4(3)
C4 C5 C6 N2 . . 179.4(2)
N1 C5 C6 C7 . . 180.0(2)
C4 C5 C6 C7 . . -1.0(4)
Cd1 O2 C11 O1 . . -45.6(3)
Cd1 O2 C11 C12 . . 135.58(16)
C13 C12 C11 O1 . . -168.4(2)
C16 C12 C11 O1 . . 12.5(3)
C13 C12 C11 O2 . . 10.5(3)
C16 C12 C11 O2 . . -168.6(2)
C5 N1 C1 C2 . . 0.6(4)
Cd1 N1 C1 C2 . . -175.6(2)
C3 C2 C1 N1 . . -1.1(4)
N2 C6 C7 C8 . . -0.3(4)
C5 C6 C7 C8 . . -179.8(2)
C1 C2 C3 C4 . . 0.4(5)
C5 C4 C3 C2 . . 0.6(4)
C10 C9 C8 C7 . . 0.6(5)
C6 C7 C8 C9 . . -0.4(5)
Cd1 O3 C17 O4 2_546 . 179.41(17)
Cd1 O3 C17 C15 2_546 . 1.8(3)
N3 C15 C17 O3 . . 0.6(3)
C16 C15 C17 O3 . . 177.2(2)
N3 C15 C17 O4 . . -177.16(19)
C16 C15 C17 O4 . . -0.5(3)
O3 C17 O4 Cd1 . 3_556 -23.7(3)
C15 C17 O4 Cd1 . 3_556 153.94(14)
