<i>catena</i>-Poly[[[bis(acetato-κ^2^<i>O</i>,<i>O</i>')aquacadmium]-μ-[(pyridin-3-yl)(pyridin-4-yl)methanone]-κ^2^<i>N</i>:<i>N</i>'] dihydrate]
Wang, Zhi-Wei; Li, Ai-Min; Zhang, Ya; Acta Crystallographica Section E 68 (2012) m723–; doi:10.1107/S1600536812019101

data_2234926
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(acetato-\k^2^<i>O</i>,<i>O</i>')aquacadmium]-\m-[(pyridin-3-yl)(pyridin-4-yl)methanone]-\k^2^<i>N</i>:<i>N</i>']
 dihydrate]
;
_journal_coeditor_code           BT5902
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m723
_journal_paper_doi               10.1107/S1600536812019101
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cd (C2 H3 O2)2 (C11 H8 N2 O) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C15 H20 Cd N2 O8'
_chemical_formula_sum            'C15 H20 Cd N2 O8'
_chemical_formula_weight         468.73
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(acetato-\k^2^<i>O</i>,<i>O</i>')aquacadmium]-\m-
[(pyridin-3-yl)(pyridin-4-yl)methanone]-\k^2^<i>N</i>:<i>N</i>'] dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                76.903(5)
_cell_angle_beta                 87.833(5)
_cell_angle_gamma                77.160(5)
_cell_formula_units_Z            2
_cell_length_a                   8.545(2)
_cell_length_b                   10.699(3)
_cell_length_c                   11.215(3)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      1.86
_cell_volume                     973.6(4)
_computing_cell_refinement
'<i>APEX2</i> and <i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6828
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.839469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0412P)^2^] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4041
_reflns_number_total             4747
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5902.cif
_cod_data_source_block           I
_cod_original_cell_volume        973.5(5)
_cod_database_code               2234926
_cod_database_fobs_code          2234926