Hexaaquacadmium(II) bis{[1-(4-hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetate}
Shu-Guang Zhang; Yun-Long Feng; Hong Su; Acta Crystallographica Section E 63 (2007) m2907–m2907; doi:10.1107/S1600536807053081

data_2216191
_publ_section_title
;
 Hexaaquacadmium(II)
 bis{[1-(4-hydroxyphenyl)-1<i>H</i>-tetrazol-5-ylsulfanyl]acetate}
;
_journal_coeditor_code           AT2446
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2907
_journal_page_last               m2907
_journal_paper_doi               10.1107/S1600536807053081
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (H2 O)6] (C9 H7 N4 O3 S)2'
_chemical_formula_moiety         'Cd H12 O6 2+ , 2C9 H7 N4 O3 S -'
_chemical_formula_sum            'C18 H26 Cd N8 O12 S2'
_chemical_formula_weight         722.99
_chemical_name_systematic
;Hexaaquacadmium(II)
 bis{[1-(4-hydroxyphenyl)-1H-tetrazol-5-ylsulfanyl]acetate}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.2700(10)
_cell_angle_beta                 97.0130(10)
_cell_angle_gamma                105.3530(10)
_cell_formula_units_Z            1
_cell_length_a                   6.6872(2)
_cell_length_b                   7.1478(2)
_cell_length_c                   15.0725(5)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.77
_cell_volume                     677.76(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  'SHELXTL (Bruker, 2002)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10159
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0457P)^2^+0.2797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                3009
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2446.cif
_cod_data_source_block           I
_cod_database_code               2216191
_cod_database_fobs_code          2216191