Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole}sulfatocadmium dihydrate
Li, Yu-xian; Li, Da-wei; Zhao, Dong; Acta Crystallographica Section E 67 (2011) m1251–; doi:10.1107/S1600536811032442

data_2231657
_publ_section_title
;
 Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole}sulfatocadmium
 dihydrate
;
_journal_coeditor_code           PK2337
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_paper_doi               10.1107/S1600536811032442
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (S O4) (C9 H8 N6) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C9 H16 Cd N6 O8 S, 2(H2 O)'
_chemical_formula_sum            'C9 H20 Cd N6 O10 S'
_chemical_formula_weight         516.77
_chemical_name_systematic
;
Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-
1,2,4-triazole}sulfatocadmium dihydrate
;
_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                100.12(3)
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                112.38(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7154(15)
_cell_length_b                   8.0667(16)
_cell_length_c                   16.369(3)
_cell_measurement_reflns_used    3156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.54
_cell_volume                     922.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8812
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0278P)^2^+0.3915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                3361
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2337.cif
_cod_data_source_block           I
_cod_original_cell_volume        922.3(3)
_cod_database_code               2231657
_cod_database_fobs_code          2231657