<i>catena</i>-Poly[[tetraaqua[μ~2~-1,4-bis(1,2,4-triazol-1-yl)butane-κ^2^<i>N</i>^4^:<i>N</i>^4'^]cadmium(II)] sulfate]
Song, Jing-Jing; Zhang, Kou-Lin; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1529–; doi:10.1107/S1600536810045009

data_2228610
_publ_section_title
;
 <i>catena</i>-Poly[[tetraaqua[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]cadmium(II)]
 sulfate]
;
_journal_coeditor_code           XU5081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1529
_journal_paper_doi               10.1107/S1600536810045009
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H12 N6) (H2 O)4] S O4'
_chemical_formula_moiety         'C8 H20 Cd N6 O4 2+, O4 S 2-'
_chemical_formula_sum            'C8 H20 Cd N6 O8 S'
_chemical_formula_weight         472.76
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetraaqua[\m~2~-1,4-bis(1,2,4-triazol-1-yl)butane-
\k^2^<i>N</i>^4^:<i>N</i>^4'^]cadmium(II)] sulfate]
;
_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                 90.2270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1858(9)
_cell_length_b                   10.9733(8)
_cell_length_c                   12.4916(9)
_cell_measurement_reflns_used    4284
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.5
_cell_volume                     1670.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7091
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.859
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+1.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                1703
_reflns_number_total             1922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5081.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228610
_cod_database_fobs_code          2228610