<i>catena</i>-Poly[[[diaquacadmium(II)]bis[μ-2-(pyridinium-1-yl)butanedioato]-κ^2^<i>O</i>^1^:<i>O</i>^4^;κ^2^<i>O</i>^4^:<i>O</i>^1^] tetrahydrate], a polymeric chain structure
Liu, Zhi-Hua; Zhu, Sen; Acta Crystallographica Section E 66 (2010) m1462–; doi:10.1107/S1600536810041607

data_2227742
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacadmium(II)]bis[\m-2-(pyridinium-1-yl)butanedioato]-\k^2^<i>O</i>^1^:<i>O</i>^4^;\k^2^<i>O</i>^4^:<i>O</i>^1^]
 tetrahydrate], a polymeric chain structure
;
_journal_coeditor_code           KJ2155
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1462
_journal_paper_doi               10.1107/S1600536810041607
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd(C9 H8 N O4)2 (H2 O)2] , 4H2 O'
_chemical_formula_sum            'C18 H28 Cd N2 O14'
_chemical_formula_weight         608.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacadmium(II)]bis[\m-2-(pyridinium-1-
yl)butanedioato]-\k^2^<i>O</i>^1^:<i>O</i>^4^;\k^2^<i>O</i>^4^:<i>O</i>^1^]
tetrahydrate]
;
_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                 102.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.612(4)
_cell_length_b                   9.798(2)
_cell_length_c                   14.076(3)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.53
_cell_volume                     2370.2(9)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2598
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8257
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+4.7881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                1854
_reflns_number_total             2086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            kj2155.cif
_cod_data_source_block           I
_cod_original_cell_volume        2370.2(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2227742
_cod_database_fobs_code          2227742