<i>catena</i>-Poly[[[tetraaquacadmium(II)]-μ-3,3'-[<i>p</i>-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)] dinitrate hemihydrate]
Lian, Hong-Lei; Pan, Wei-Cheng; Acta Crystallographica Section E 66 (2010) m1262–; doi:10.1107/S1600536810036317

data_2228190
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquacadmium(II)]-\m-3,3'-[<i>p</i>-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)]
 dinitrate hemihydrate]
;
_journal_coeditor_code           ZS2059
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1262
_journal_paper_doi               10.1107/S1600536810036317
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cd (C22 H20 N2 O6) (H2 O)4] (N O3)2, 0.5H2 O'
_chemical_formula_moiety         'C22 H28 Cd N2 O10 2+, 2(N O3 -), 0.5(H2 O1)'
_chemical_formula_sum            'C22 H29 Cd N4 O16.5'
_chemical_formula_weight         725.90
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquacadmium(II)]-\m-3,3'-
[<i>p</i>-phenylenebis(oxymethylene)]bis(1-pyridinioacetate)]
dinitrate hemihydrate]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.922(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5627(17)
_cell_length_b                   14.612(2)
_cell_length_c                   14.9730(15)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.02
_cell_volume                     1435.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3478
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7736
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0152P)^2^+1.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1654
_reflns_number_total             2515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2059.cif
_cod_data_source_block           I
_cod_original_cell_volume        1435.0(5)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               2228190
_cod_database_fobs_code          2228190