[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)
Yen-Hsiang Liu; Yi-Long Lu; Huang-Chun Wu; Ju-Chun Wang; Kuang-Lieh Lu; Inorganic Chemistry 41 (2002) 2592–2597; doi:10.1021/ic011192h

data_4317944
_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/[\s^2^(Fo^2^)+(0.0945P)^2^+0.3039P] where P=(Fo^2^+2Fc^2^)/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