<i>catena</i>-Poly[[[di-μ-acetato-1κ^2^<i>O</i>:2κ^2^<i>O</i>'-bis[(acetato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)]]-di-μ-4,4'-bipyridine-1κ<i>N</i>:1'κ<i>N</i>';2κ<i>N</i>:2'κ<i>N</i>'] monohydrate]
Jian Fang; Jinyu Han; Heying Chang; Yang Dong; Acta Crystallographica Section E 62 (2006) m210–m212; doi:10.1107/S160053680504314X

data_2207999
_publ_section_title
;<i>catena</i>-Poly[[[di-\m-acetato-1\k^2^<i>O</i>:2\k^2^<i>O</i>'-bis[(acetato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)]]-di-\m-4,4'-bipyridine-1\k<i>N</i>:1'\k<i>N</i>';2\k<i>N</i>:2'\k<i>N</i>']
 monohydrate]
;
_journal_coeditor_code           CI6730
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m210
_journal_page_last               m212
_journal_paper_doi               10.1107/S160053680504314X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd2 (C2 H3 O2)4 (C10 H8 N2)2], H2 O'
_chemical_formula_moiety         'C28 H28 Cd2 N4 O8, H2 O'
_chemical_formula_sum            'C28 H30 Cd2 N4 O9'
_chemical_formula_weight         791.36
_chemical_name_systematic
;
catena-poly[[[di-\m-acetato-1\k^2^O:2\k^2^O'-bis[(acetato-
\k^2^O,O')cadmium(II)]]-di-\m-4,4'-bipyridine-1\kN:1'\kN';2\kN:2'\kN']
monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5069(16)
_cell_length_b                   11.8393(14)
_cell_length_c                   19.570(2)
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.29
_cell_volume                     3128.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8593
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         2.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.574
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3179
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+1.454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                2644
_reflns_number_total             3179
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6730.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207999
_cod_database_fobs_code          2207999