Poly[[[bis[(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-bis[μ~3~-3-(4-carboxylatophenoxy)propionato-κ^5^<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'',<i>O</i>''']] 4-hydroxybenzoic acid monohydrate]
Li-Li Kong; Shan Gao; Li-Hua Huo; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) m2938–m2939; doi:10.1107/S1600536807054669

data_2216473
_publ_section_title
;Poly[[[bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-bis[\m~3~-3-(4-carboxylatophenoxy)propionato-\k^5^<i>O</i>,<i>O</i>':<i>O</i>':<i>O</i>'',<i>O</i>''']]
 4-hydroxybenzoic acid monohydrate]
;
_journal_coeditor_code           HB2610
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2938
_journal_page_last               m2939
_journal_paper_doi               10.1107/S1600536807054669
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (C10 H8 O5)2 (C10 H8 N2)2], C7 H6 O3, H2 O'
_chemical_formula_moiety         'C40 H32 Cd2 N4 O10, C7 H6 O3, H2 O'
_chemical_formula_sum            'C47 H40 Cd2 N4 O14'
_chemical_formula_weight         1109.63
_chemical_name_systematic
;
Poly[[[bis[(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]-
bis[\m~3~-3-(4-carboxylatophenoxy)propionato-
\k^5^<i>O</i>,<i>O</i>':O':O'',O''']] 4-hydroxybenzoic acid monohydrate]
;
_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                73.147(2)
_cell_angle_beta                 82.1740(10)
_cell_angle_gamma                88.7340(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1615(5)
_cell_length_b                   10.6255(5)
_cell_length_c                   10.8507(6)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1110.61(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001), OLEX (Dolomanov <i>et al.</i>,  2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w-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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10857
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.4148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3997
_reflns_number_total             5010
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2610.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1110.60(10)
_cod_database_code               2216473
_cod_database_fobs_code          2216473