#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/63/2236389.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_2236389
loop_
_publ_author_name
'Meng, Fan-Jin'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
'Zhou, Hua'
_publ_section_title
;
 Poly[di-μ₃-hydroxy[μ₄-5-(4-carboxyphenyl)pyridine-2-carboxylato-κ⁵N,O²:O^2'^:O⁴:O^4'^]dicadmium]
;
_journal_coeditor_code           IS5190
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1364
_journal_paper_doi               10.1107/S1600536812042444
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C13 H7 N O4) (O H)2]'
_chemical_formula_moiety         'C13 H9 Cd2 N O6'
_chemical_formula_sum            'C13 H9 Cd2 N O6'
_chemical_formula_weight         500.03
_chemical_name_systematic
;
Poly[di-μ₃-hydroxy[μ₄-5-(4-carboxyphenyl)pyridine-2-carboxylato-
κ⁵N,O²:O^2'^:O⁴:O^4'^]dicadmium]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4316(17)
_cell_length_b                   3.8261(4)
_cell_length_c                   21.586(2)
_cell_measurement_reflns_used    2448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.11
_cell_volume                     1246.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6277
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.4565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2448
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0367
_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)+(0.0384P)²+3.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2109
_reflns_number_total             2448
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is5190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236389
_cod_database_fobs_code          2236389
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
_atom_site_symmetry_multiplicity
Cd Cd1 0.54015(3) 0.60259(12) 0.317372(18) 0.02773(14) Uani d . 1 1
Cd Cd2 0.63702(3) 1.00568(11) 0.464037(18) 0.02162(14) Uani d . 1 1
C C1 0.6046(4) 1.0297(15) 0.6045(3) 0.0230(12) Uani d . 1 1
C C2 0.6959(3) 0.8660(15) 0.6131(3) 0.0197(11) Uani d . 1 1
C C3 0.7430(3) 0.7675(16) 0.6720(3) 0.0226(12) Uani d . 1 1
H H3 0.7181 0.7837 0.7075 0.027 Uiso calc R 1 1
C C4 0.8292(4) 0.6427(16) 0.6769(3) 0.0251(13) Uani d . 1 1
H H4 0.8629 0.5804 0.7163 0.030 Uiso calc R 1 1
C C5 0.8646(3) 0.6115(14) 0.6239(3) 0.0185(11) Uani d . 1 1
C C6 0.8105(3) 0.7034(16) 0.5659(3) 0.0231(12) Uani d . 1 1
H H6 0.8327 0.6758 0.5293 0.028 Uiso calc R 1 1
C C7 0.9584(3) 0.5045(14) 0.6255(3) 0.0185(11) Uani d . 1 1
C C8 1.0268(3) 0.6001(15) 0.6757(2) 0.0216(12) Uani d . 1 1
H H8 1.0139 0.7186 0.7103 0.026 Uiso calc R 1 1
C C9 1.1138(3) 0.5190(15) 0.6742(3) 0.0216(12) Uani d . 1 1
H H9 1.1589 0.5883 0.7076 0.026 Uiso calc R 1 1
C C10 1.1350(3) 0.3358(15) 0.6238(3) 0.0216(12) Uani d . 1 1
C C11 1.2310(4) 0.2519(16) 0.6218(3) 0.0241(12) Uani d . 1 1
C C12 1.0658(3) 0.2371(15) 0.5748(2) 0.0224(12) Uani d . 1 1
H H12 1.0782 0.1098 0.5410 0.027 Uiso calc R 1 1
C C13 0.9795(4) 0.3229(16) 0.5751(3) 0.0238(13) Uani d . 1 1
H H13 0.9347 0.2583 0.5412 0.029 Uiso calc R 1 1
N N1 0.7283(3) 0.8293(13) 0.5604(2) 0.0224(10) Uani d . 1 1
O O1 0.5713(3) 1.1503(12) 0.55044(18) 0.0330(10) Uani d . 1 1
O O2 0.5712(3) 1.0362(13) 0.6518(2) 0.0408(12) Uani d . 1 1
O O3 1.2893(3) 0.3539(12) 0.66625(19) 0.0342(10) Uani d . 1 1
O O4 1.2417(3) 0.0784(12) 0.57409(19) 0.0324(10) Uani d . 1 1
O O5 0.5786(2) 0.5013(10) 0.42462(18) 0.0197(8) Uani d D 1 1
H H5A 0.5284(17) 0.528(16) 0.430(3) 0.030 Uiso d D 1 1
O O6 0.5682(2) 1.1069(11) 0.27639(19) 0.0238(8) Uani d D 1 1
H H6A 0.6206(13) 1.093(18) 0.275(3) 0.036 Uiso d D 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'
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
O6 Cd1 O6 1_545 . 121.88(18)
O6 Cd1 O5 1_545 . 103.38(14)
O6 Cd1 O5 . . 121.41(14)
O6 Cd1 O6 1_545 2_645 79.70(13)
O6 Cd1 O6 . 2_645 79.12(13)
O5 Cd1 O6 . 2_645 149.21(13)
O6 Cd1 O2 1_545 3_676 145.94(16)
O6 Cd1 O2 . 3_676 79.60(15)
O5 Cd1 O2 . 3_676 82.34(13)
O6 Cd1 O2 2_645 3_676 79.22(14)
O6 Cd1 O3 1_545 3_766 80.11(14)
O6 Cd1 O3 . 3_766 73.66(14)
O5 Cd1 O3 . 3_766 80.39(13)
O6 Cd1 O3 2_645 3_766 129.78(13)
O2 Cd1 O3 3_676 3_766 133.69(16)
O5 Cd2 O4 1_565 3_766 106.95(15)
O5 Cd2 O5 1_565 . 120.10(16)
O4 Cd2 O5 3_766 . 92.19(15)
O5 Cd2 N1 1_565 . 135.39(16)
O4 Cd2 N1 3_766 . 83.77(15)
O5 Cd2 N1 . . 102.06(15)
O5 Cd2 O1 1_565 . 83.94(14)
O4 Cd2 O1 3_766 . 149.23(14)
O5 Cd2 O1 . . 107.35(16)
N1 Cd2 O1 . . 69.28(14)
O2 C1 O1 . . 126.7(5)
O2 C1 C2 . . 116.5(5)
O1 C1 C2 . . 116.8(5)
N1 C2 C3 . . 122.3(5)
N1 C2 C1 . . 116.2(5)
C3 C2 C1 . . 121.5(5)
C2 C3 C4 . . 118.3(5)
C2 C3 H3 . . 120.9
C4 C3 H3 . . 120.9
C5 C4 C3 . . 120.4(5)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
C4 C5 C6 . . 117.2(5)
C4 C5 C7 . . 123.8(5)
C6 C5 C7 . . 118.8(5)
N1 C6 C5 . . 123.1(5)
N1 C6 H6 . . 118.4
C5 C6 H6 . . 118.4
C13 C7 C8 . . 118.5(5)
C13 C7 C5 . . 120.3(5)
C8 C7 C5 . . 121.1(5)
C9 C8 C7 . . 120.2(5)
C9 C8 H8 . . 119.9
C7 C8 H8 . . 119.9
C8 C9 C10 . . 121.3(5)
C8 C9 H9 . . 119.4
C10 C9 H9 . . 119.4
C12 C10 C9 . . 117.6(5)
C12 C10 C11 . . 121.2(5)
C9 C10 C11 . . 121.2(5)
O3 C11 O4 . . 127.0(5)
O3 C11 C10 . . 117.7(5)
O4 C11 C10 . . 115.3(5)
C13 C12 C10 . . 121.5(5)
C13 C12 H12 . . 119.2
C10 C12 H12 . . 119.2
C12 C13 C7 . . 120.8(5)
C12 C13 H13 . . 119.6
C7 C13 H13 . . 119.6
C6 N1 C2 . . 118.5(5)
C6 N1 Cd2 . . 124.1(4)
C2 N1 Cd2 . . 117.3(3)
C1 O1 Cd2 . . 119.1(3)
C1 O2 Cd1 . 3_676 133.3(4)
C11 O3 Cd1 . 3_766 133.0(4)
C11 O4 Cd2 . 3_766 129.9(4)
Cd2 O5 Cd2 1_545 . 120.10(16)
Cd2 O5 Cd1 1_545 . 122.32(17)
Cd2 O5 Cd1 . . 103.73(15)
Cd2 O5 H5A 1_545 . 112(5)
Cd2 O5 H5A . . 99(5)
Cd1 O5 H5A . . 94(4)
Cd1 O6 Cd1 1_565 . 121.87(18)
Cd1 O6 Cd1 1_565 2_655 101.02(15)
Cd1 O6 Cd1 . 2_655 100.16(15)
Cd1 O6 H6A 1_565 . 111(5)
Cd1 O6 H6A . . 104(5)
Cd1 O6 H6A 2_655 . 120(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O6 1_545 2.174(4)
Cd1 O6 . 2.203(4)
Cd1 O5 . 2.299(4)
Cd1 O6 2_645 2.339(4)
Cd1 O2 3_676 2.405(4)
Cd1 O3 3_766 2.586(4)
Cd2 O5 1_565 2.193(4)
Cd2 O4 3_766 2.221(4)
Cd2 O5 . 2.222(4)
Cd2 N1 . 2.354(4)
Cd2 O1 . 2.368(4)
C1 O2 . 1.237(7)
C1 O1 . 1.261(7)
C1 C2 . 1.517(7)
C2 N1 . 1.342(7)
C2 C3 . 1.377(7)
C3 C4 . 1.396(7)
C3 H3 . 0.9300
C4 C5 . 1.372(8)
C4 H4 . 0.9300
C5 C6 . 1.396(7)
C5 C7 . 1.498(7)
C6 N1 . 1.339(7)
C6 H6 . 0.9300
C7 C13 . 1.384(8)
C7 C8 . 1.393(7)
C8 C9 . 1.385(7)
C8 H8 . 0.9300
C9 C10 . 1.391(8)
C9 H9 . 0.9300
C10 C12 . 1.388(7)
C10 C11 . 1.525(7)
C11 O3 . 1.233(7)
C11 O4 . 1.264(7)
C12 C13 . 1.373(7)
C12 H12 . 0.9300
C13 H13 . 0.9300
O2 Cd1 3_676 2.405(4)
O3 Cd1 3_766 2.586(4)
O4 Cd2 3_766 2.221(4)
O5 Cd2 1_545 2.193(4)
O5 H5A . 0.814(10)
O6 Cd1 1_565 2.174(4)
O6 Cd1 2_655 2.339(4)
O6 H6A . 0.817(10)
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 O1 3_676 0.81(3) 2.08(4) 2.818(6) 150(6)
O6 H6A O3 3_766 0.82(2) 2.39(4) 2.887(6) 120(6)
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
O2 C1 C2 N1 . . 173.9(6)
O1 C1 C2 N1 . . -7.3(8)
O2 C1 C2 C3 . . -7.3(8)
O1 C1 C2 C3 . . 171.5(6)
N1 C2 C3 C4 . . 3.5(9)
C1 C2 C3 C4 . . -175.3(5)
C2 C3 C4 C5 . . -1.7(9)
C3 C4 C5 C6 . . -1.1(9)
C3 C4 C5 C7 . . 175.5(5)
C4 C5 C6 N1 . . 2.3(9)
C7 C5 C6 N1 . . -174.4(5)
C4 C5 C7 C13 . . 149.3(6)
C6 C5 C7 C13 . . -34.2(8)
C4 C5 C7 C8 . . -34.0(8)
C6 C5 C7 C8 . . 142.5(6)
C13 C7 C8 C9 . . 1.1(8)
C5 C7 C8 C9 . . -175.6(5)
C7 C8 C9 C10 . . -1.3(9)
C8 C9 C10 C12 . . 0.0(8)
C8 C9 C10 C11 . . 179.0(5)
C12 C10 C11 O3 . . 178.5(6)
C9 C10 C11 O3 . . -0.4(8)
C12 C10 C11 O4 . . -2.4(8)
C9 C10 C11 O4 . . 178.7(5)
C9 C10 C12 C13 . . 1.4(9)
C11 C10 C12 C13 . . -177.6(5)
C10 C12 C13 C7 . . -1.6(9)
C8 C7 C13 C12 . . 0.3(9)
C5 C7 C13 C12 . . 177.1(5)
C5 C6 N1 C2 . . -0.7(9)
C5 C6 N1 Cd2 . . 177.7(4)
C3 C2 N1 C6 . . -2.3(9)
C1 C2 N1 C6 . . 176.5(5)
C3 C2 N1 Cd2 . . 179.2(4)
C1 C2 N1 Cd2 . . -2.0(6)
O5 Cd2 N1 C6 1_565 . -115.5(5)
O4 Cd2 N1 C6 3_766 . -7.7(5)
O5 Cd2 N1 C6 . . 83.3(5)
O1 Cd2 N1 C6 . . -172.6(5)
O5 Cd2 N1 C2 1_565 . 62.9(5)
O4 Cd2 N1 C2 3_766 . 170.8(4)
O5 Cd2 N1 C2 . . -98.3(4)
O1 Cd2 N1 C2 . . 5.9(4)
O2 C1 O1 Cd2 . . -168.3(5)
C2 C1 O1 Cd2 . . 13.0(7)
O5 Cd2 O1 C1 1_565 . -154.0(5)
O4 Cd2 O1 C1 3_766 . -40.8(6)
O5 Cd2 O1 C1 . . 86.3(5)
N1 Cd2 O1 C1 . . -10.4(4)
O1 C1 O2 Cd1 . 3_676 -22.3(10)
C2 C1 O2 Cd1 . 3_676 156.4(4)
O4 C11 O3 Cd1 . 3_766 13.6(10)
C10 C11 O3 Cd1 . 3_766 -167.4(4)
O3 C11 O4 Cd2 . 3_766 -17.1(9)
C10 C11 O4 Cd2 . 3_766 163.9(4)
O5 Cd2 O5 Cd2 1_565 1_545 -179.9920(10)
O4 Cd2 O5 Cd2 3_766 1_545 69.0(2)
N1 Cd2 O5 Cd2 . 1_545 -15.1(2)
O1 Cd2 O5 Cd2 . 1_545 -86.94(19)
O5 Cd2 O5 Cd1 1_565 . 39.0(3)
O4 Cd2 O5 Cd1 3_766 . -72.10(16)
N1 Cd2 O5 Cd1 . . -156.20(15)
O1 Cd2 O5 Cd1 . . 132.00(14)
O6 Cd1 O5 Cd2 1_545 1_545 3.5(2)
O6 Cd1 O5 Cd2 . 1_545 -137.88(18)
O6 Cd1 O5 Cd2 2_645 1_545 95.8(3)
O2 Cd1 O5 Cd2 3_676 1_545 149.3(2)
O3 Cd1 O5 Cd2 3_766 1_545 -73.8(2)
O6 Cd1 O5 Cd2 1_545 . 143.42(15)
O6 Cd1 O5 Cd2 . . 2.1(2)
O6 Cd1 O5 Cd2 2_645 . -124.3(2)
O2 Cd1 O5 Cd2 3_676 . -70.76(17)
O3 Cd1 O5 Cd2 3_766 . 66.10(15)
O6 Cd1 O6 Cd1 1_545 1_565 180.0
O5 Cd1 O6 Cd1 . 1_565 -45.7(2)
O6 Cd1 O6 Cd1 2_645 1_565 109.5(2)
O2 Cd1 O6 Cd1 3_676 1_565 28.6(2)
O3 Cd1 O6 Cd1 3_766 1_565 -113.2(2)
O6 Cd1 O6 Cd1 1_545 2_655 70.1(2)
O5 Cd1 O6 Cd1 . 2_655 -155.55(12)
O6 Cd1 O6 Cd1 2_645 2_655 -0.37(9)
O2 Cd1 O6 Cd1 3_676 2_655 -81.26(15)
O3 Cd1 O6 Cd1 3_766 2_655 136.96(17)
