Hexaaquamagnesium(II) bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
Fu, Chun-Hua; Zhou, Xiang; Yu, Qing; Bian, He-Dong; Acta Crystallographica Section E 66 (2010) m657–; doi:10.1107/S1600536810016983

data_2226316
_publ_section_title
;
 Hexaaquamagnesium(II)
 bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
;
_journal_coeditor_code           WM2320
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m657
_journal_paper_doi               10.1107/S1600536810016983
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mg (H2 O)6] (C9 H7 N4 O2 S)2'
_chemical_formula_moiety         'H12 Mg1 O6 2+, 2(C9 H7 N4 O2 S -)'
_chemical_formula_sum            'C18 H26 Mg N8 O10 S2'
_chemical_formula_weight         602.92
_chemical_name_systematic
;
Hexaaquamagnesium(II)
bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]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                92.57(3)
_cell_angle_beta                 99.14(3)
_cell_angle_gamma                100.07(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8380(14)
_cell_length_b                   7.5220(15)
_cell_length_c                   13.556(3)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     675.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.8061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             314.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1867
_reflns_number_total             2347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2320.cif
_cod_data_source_block           I
_cod_original_cell_volume        675.9(2)
_cod_original_formula_sum        'C18 H26 Mg N8 O10 S2 '
_cod_database_code               2226316
_cod_database_fobs_code          2226316