Poly[[[(2,2'-bipyridine)cadmium(II)]-μ~3~-pyridine-2,4-dicarboxylato] monohydrate]
Xiu-Mei Li; Qing-Wei Wang; Bo Liu; Acta Crystallographica Section E 63 (2007) m2443–m2443; doi:10.1107/S160053680704202X

data_2215495
_publ_section_title
;
 Poly[[[(2,2'-bipyridine)cadmium(II)]-\m~3~-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)]-\m~3~-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       \w
_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/[\s^2^(Fo^2^)+(0.0309P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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