#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4317944
loop_
_publ_author_name
'Yen-Hsiang Liu'
'Yi-Long Lu'
'Huang-Chun Wu'
'Ju-Chun Wang'
'Kuang-Lieh Lu'
_publ_section_title
;
 [CdII(bpdc).H2O]n: A Robust, Thermally Stable Porous Framework through a
 Combination of a 2-D Grid and a Cadmium Dicarboxylate Cluster Chain
 (H2bpdc = 2,2'-Bipyridyl-4,4'-dicarboxylic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2592
_journal_page_last               2597
_journal_paper_doi               10.1021/ic011192h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C12 H8 Cd N2 O5'
_chemical_formula_weight         372.6
_chemical_name_systematic
;
  ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2001-06-15T12:50:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.629(1)
_cell_angle_beta                 92.324(1)
_cell_angle_gamma                100.416(1)
_cell_formula_units_Z            2
_cell_length_a                   6.7843(5)
_cell_length_b                   9.3299(7)
_cell_length_c                   9.4439(7)
_cell_measurement_temperature    298(2)
_cell_volume                     566.52(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4522
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.7429
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Ball
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.978
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0945P)²+0.3039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                1947
_reflns_number_total             1980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011192h.cif
_cod_data_source_block           yhl-15m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.25821(4) 0.53455(3) 0.12895(3) 0.0213(2) Uani 1 1 d . . .
O1 O 0.1129(5) 0.5762(4) 0.9037(3) 0.0300(7) Uani 1 1 d . . .
O2 O 0.3572(5) -0.2143(4) 0.1779(4) 0.0330(7) Uani 1 1 d . . .
O3 O 0.3625(5) 0.4517(4) 0.8767(3) 0.0259(7) Uani 1 1 d . . .
O4 O 0.0455(5) -0.2106(4) 0.2386(4) 0.0385(8) Uani 1 1 d . . .
O5 O 0.2610(7) 0.0409(5) -0.3498(6) 0.0555(13) Uani 1 1 d . . .
N1 N 0.2709(6) 0.2983(4) 0.1562(4) 0.0228(8) Uani 1 1 d . . .
N2 N 0.2557(6) 0.5404(4) 0.3806(4) 0.0206(8) Uani 1 1 d . . .
C1 C 0.2076(7) -0.1515(5) 0.2031(6) 0.0257(10) Uani 1 1 d . . .
C2 C 0.2404(7) 0.5153(5) 0.8276(5) 0.0234(9) Uani 1 1 d . . .
C11 C 0.2770(9) 0.1814(6) 0.0407(6) 0.0295(11) Uani 1 1 d . . .
C12 C 0.2634(8) 0.0358(6) 0.0535(6) 0.0316(11) Uani 1 1 d . . .
C13 C 0.2335(7) 0.0084(5) 0.1882(6) 0.0239(9) Uani 1 1 d . . .
C14 C 0.2261(7) 0.1280(6) 0.3084(6) 0.0259(10) Uani 1 1 d . . .
C15 C 0.2491(6) 0.2727(5) 0.2902(5) 0.0203(9) Uani 1 1 d . . .
C21 C 0.2527(6) 0.4092(5) 0.4150(5) 0.0199(9) Uani 1 1 d . . .
C22 C 0.2540(7) 0.3985(5) 0.5587(5) 0.0209(9) Uani 1 1 d . . .
C23 C 0.2470(5) 0.5255(5) 0.6711(5) 0.0194(8) Uani 1 1 d . . .
C24 C 0.2476(7) 0.6630(6) 0.6366(6) 0.0236(10) Uani 1 1 d . . .
C25 C 0.2561(7) 0.6649(5) 0.4905(5) 0.0231(9) Uani 1 1 d . . .
H12 H 0.270(9) -0.052(8) -0.038(7) 0.034(15) Uiso 1 1 d . . .
H14 H 0.212(7) 0.110(6) 0.400(6) 0.022(11) Uiso 1 1 d . . .
H24 H 0.242(9) 0.730(8) 0.700(8) 0.028(17) Uiso 1 1 d . . .
H11 H 0.305(8) 0.201(6) -0.047(7) 0.033(14) Uiso 1 1 d . . .
H22 H 0.246(7) 0.307(7) 0.581(6) 0.021(13) Uiso 1 1 d . . .
H25 H 0.252(8) 0.749(7) 0.465(6) 0.025(13) Uiso 1 1 d . . .
H5B H 0.171(14) 0.093(11) -0.318(10) 0.08(3) Uiso 1 1 d . . .
H5A H 0.380(17) 0.061(13) -0.322(13) 0.11(4) Uiso 1 1 d . . .
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 0 '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 0.006 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 154.86(14) 1_565 . ?
O2 Cd1 N2 92.82(13) 1_565 . ?
N1 Cd1 N2 70.74(13) . . ?
O2 Cd1 O1 80.32(12) 1_565 1_554 ?
N1 Cd1 O1 123.05(13) . 1_554 ?
N2 Cd1 O1 151.78(12) . 1_554 ?
O2 Cd1 O3 101.32(12) 1_565 1_554 ?
N1 Cd1 O3 88.29(12) . 1_554 ?
N2 Cd1 O3 154.38(12) . 1_554 ?
O1 Cd1 O3 53.08(10) 1_554 1_554 ?
O2 Cd1 O1 118.67(12) 1_565 2_566 ?
N1 Cd1 O1 80.88(12) . 2_566 ?
N2 Cd1 O1 88.63(11) . 2_566 ?
O1 Cd1 O1 71.39(12) 1_554 2_566 ?
O3 Cd1 O1 102.78(10) 1_554 2_566 ?
O2 Cd1 O3 81.27(11) 1_565 2_666 ?
N1 Cd1 O3 81.35(11) . 2_666 ?
N2 Cd1 O3 94.86(11) . 2_666 ?
O1 Cd1 O3 110.87(10) 1_554 2_666 ?
O3 Cd1 O3 66.76(11) 1_554 2_666 ?
O1 Cd1 O3 159.62(12) 2_566 2_666 ?
C2 O1 Cd1 91.9(3) . 1_556 ?
C2 O1 Cd1 123.4(3) . 2_566 ?
Cd1 O1 Cd1 108.61(12) 1_556 2_566 ?
C1 O2 Cd1 109.9(3) . 1_545 ?
C2 O3 Cd1 91.3(3) . 1_556 ?
C2 O3 Cd1 134.4(3) . 2_666 ?
Cd1 O3 Cd1 113.24(11) 1_556 2_666 ?
C11 N1 C15 119.0(4) . . ?
C11 N1 Cd1 121.8(3) . . ?
C15 N1 Cd1 118.8(3) . . ?
C21 N2 C25 118.2(4) . . ?
C21 N2 Cd1 116.9(3) . . ?
C25 N2 Cd1 124.9(3) . . ?
O4 C1 O2 125.0(4) . . ?
O4 C1 C13 118.9(4) . . ?
O2 C1 C13 116.1(4) . . ?
O3 C2 O1 123.4(4) . . ?
O3 C2 C23 118.7(4) . . ?
O1 C2 C23 117.9(4) . . ?
N1 C11 C12 122.4(5) . . ?
C13 C12 C11 118.9(5) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 C1 119.8(5) . . ?
C14 C13 C1 120.9(5) . . ?
C15 C14 C13 119.2(5) . . ?
N1 C15 C14 121.1(4) . . ?
N1 C15 C21 116.0(4) . . ?
C14 C15 C21 122.8(4) . . ?
N2 C21 C22 122.3(4) . . ?
N2 C21 C15 116.8(4) . . ?
C22 C21 C15 120.8(4) . . ?
C21 C22 C23 119.4(4) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 C2 120.3(4) . . ?
C24 C23 C2 120.8(4) . . ?
C25 C24 C23 117.9(4) . . ?
N2 C25 C24 123.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.239(3) 1_565 ?
Cd1 N1 2.299(4) . ?
Cd1 N2 2.364(4) . ?
Cd1 O1 2.457(3) 1_554 ?
Cd1 O3 2.486(3) 1_554 ?
Cd1 O1 2.517(3) 2_566 ?
Cd1 O3 2.557(3) 2_666 ?
O1 C2 1.269(6) . ?
O1 Cd1 2.457(3) 1_556 ?
O1 Cd1 2.517(3) 2_566 ?
O2 C1 1.263(6) . ?
O2 Cd1 2.239(3) 1_545 ?
O3 C2 1.240(6) . ?
O3 Cd1 2.486(3) 1_556 ?
O3 Cd1 2.557(3) 2_666 ?
O4 C1 1.237(6) . ?
N1 C11 1.341(7) . ?
N1 C15 1.355(6) . ?
N2 C21 1.341(6) . ?
N2 C25 1.347(6) . ?
C1 C13 1.513(6) . ?
C2 C23 1.507(6) . ?
C11 C12 1.381(8) . ?
C12 C13 1.375(9) . ?
C13 C14 1.386(7) . ?
C14 C15 1.386(7) . ?
C15 C21 1.497(6) . ?
C21 C22 1.385(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.400(7) . ?
C24 C25 1.387(7) . ?
