Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole}sulfatozinc(II) dihydrate
Wang, Yan-Zhi; Li, Xiao-Kun; Yang, Huai-Xia; Zhou, Wan; Meng, Xiang-Ru; Acta Crystallographica Section E 66 (2010) m1483–; doi:10.1107/S160053681004331X

data_2228081
_publ_section_title
;
 Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-1,2,4-triazole}sulfatozinc(II)
 dihydrate
;
_journal_coeditor_code           WM2415
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1483
_journal_paper_doi               10.1107/S160053681004331X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (S O4) (C9 H8 N6) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C9 H16 N6 O8 S Zn, 2(H2 O)'
_chemical_formula_sum            'C9 H20 N6 O10 S Zn'
_chemical_formula_weight         469.74
_chemical_name_systematic
;
Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-
1,2,4-triazole}sulfatozinc(II) 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                99.60(3)
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                112.24(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5439(15)
_cell_length_b                   7.9573(16)
_cell_length_c                   16.151(3)
_cell_measurement_reflns_used    2915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9003
_cell_measurement_theta_min      2.5735
_cell_volume                     879.4(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    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            7688
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.581
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0343P)^2^+0.4616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                3130
_reflns_number_total             3442
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2415.cif
_cod_data_source_block           I
_cod_original_cell_volume        879.4(3)
_cod_database_code               2228081
_cod_database_fobs_code          2228081