Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole}sulfatomanganese(II) dihydrate
Wang, Ying; Sun, Ying-Ying; Acta Crystallographica Section E 67 (2011) m920–; doi:10.1107/S1600536811022197

data_2230905
_publ_section_title
;
 Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole}sulfatomanganese(II)
 dihydrate
;
_journal_coeditor_code           WM2495
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m920
_journal_paper_doi               10.1107/S1600536811022197
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (S O4) (C10 H9 N5) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C10 H17 Mn N5 O8 S, 2(H2 O)'
_chemical_formula_sum            'C10 H21 Mn N5 O10 S'
_chemical_formula_weight         458.32
_chemical_name_systematic
;
Tetraaqua{1-[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl]-1<i>H</i>-
imidazole}sulfatomanganese(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                98.33(3)
_cell_angle_beta                 91.11(3)
_cell_angle_gamma                115.21(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5824(15)
_cell_length_b                   8.5237(17)
_cell_length_c                   15.972(3)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8525
_cell_measurement_theta_min      2.5882
_cell_volume                     920.3(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    'XP in 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 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11432
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0370P)^2^+0.6298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3890
_reflns_number_total             4337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2495.cif
_cod_data_source_block           I
_cod_original_cell_volume        920.3(3)
_cod_database_code               2230905
_cod_database_fobs_code          2230905