Poly[diaqua-1κ^2^<i>O</i>-bis[μ~3~-2-(1<i>H</i>-tetrazol-5-yl)benzoato(2{-})]dicadmium(II)]
Li, Xiu-Zhi; Wu, Bao-Zhen; Qu, Zhi-Rong; Acta Crystallographica Section E 64 (2008) m1008–; doi:10.1107/S1600536808020503

data_2218881
_publ_section_title
Poly[diaqua-1\k^2^<i>O</i>-bis[\m~3~-2-(1<i>H</i>-tetrazol-5-yl)benzoato(2{-})]dicadmium(II)]
_journal_coeditor_code           BH2178
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1008
_journal_paper_doi               10.1107/S1600536808020503
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C8 H4 N4 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C16 H12 Cd2 N8 O6'
_chemical_formula_sum            'C16 H12 Cd2 N8 O6'
_chemical_formula_weight         637.16
_chemical_name_common
;
Poly[diaqua-1\k^2^O-bis[\m~3~-2-(1<i>H</i>-tetrazol-5-
yl)benzoato(2-)]dicadmium(II)]
;
_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                 115.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.886(4)
_cell_length_b                   7.3522(15)
_cell_length_c                   15.409(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     2025.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku 2005)'
_computing_data_collection       'CrystalClear (Rigaku 2005)'
_computing_data_reduction        'CrystalClear (Rigaku 2005)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       'CCD Profile fitting'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8913
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.416
_refine_ls_extinction_coef       0.00235(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0214P)^2^+3.1517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                1922
_reflns_number_total             1976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2178.cif
_cod_data_source_block           I
_cod_original_cell_volume        2025.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218881
_cod_database_fobs_code          2218881