<i>catena</i>-Poly[[tetraaquacadmium]-μ-5,5'-(1,4-phenylene)di(tetrazol-2-ido)-κ^2^<i>N</i>^2^:<i>N</i>^2'^]
Dang, Qinqin; Caiyun, Han; Acta Crystallographica Section E 69 (2013) m283–; doi:10.1107/S1600536813010441

data_2237797
_publ_section_title
;
 <i>catena</i>-Poly[[tetraaquacadmium]-\m-5,5'-(1,4-phenylene)di(tetrazol-2-ido)-\k^2^<i>N</i>^2^:<i>N</i>^2'^]
;
_journal_coeditor_code           CV5403
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_paper_doi               10.1107/S1600536813010441
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C8 H4 N8) (H2 O)4]'
_chemical_formula_moiety         'C8 H12 Cd N8 O4'
_chemical_formula_sum            'C8 H12 Cd N8 O4'
_chemical_formula_weight         396.66
_chemical_name_systematic
<i>catena</i>-Poly[[tetraaquacadmium]-\m-5,5'-(1,4-phenylene)di(tetrazol-2-ido)-\k^2^<i>N</i>^2^:<i>N</i>^2'^]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.256(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3188(4)
_cell_length_b                   11.1525(14)
_cell_length_c                   12.0279(8)
_cell_measurement_reflns_used    739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0927
_cell_measurement_theta_min      3.4472
_cell_volume                     699.75(11)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2012)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.45
_diffrn_standards_number         2904
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                895
_reflns_number_total             1237
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5403.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237797
_cod_database_fobs_code          2237797