<i>cis</i>-Tetraaquabis{5-[4-(1<i>H</i>-imidazol-1-yl-κ<i>N</i>^3^)phenyl]tetrazolido}manganese(II) dihydrate
Tong, Shao-Wei; Song, Wen-Dong; Miao, Dong-Liang; Li, Shi-Jie; An, Jing-Bo; Acta Crystallographica Section E 68 (2012) m433–m434; doi:10.1107/S1600536812010446

data_2234495
_publ_section_title
;
 <i>cis</i>-Tetraaquabis{5-[4-(1<i>H</i>-imidazol-1-yl-\k<i>N</i>^3^)phenyl]tetrazolido}manganese(II)
 dihydrate
;
_journal_coeditor_code           ZS2182
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m433
_journal_page_last               m434
_journal_paper_doi               10.1107/S1600536812010446
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C10 H7 N6)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C20 H22 Mn N12 O4, 2(H2 O)'
_chemical_formula_sum            'C20 H26 Mn N12 O6'
_chemical_formula_weight         585.47
_chemical_name_systematic
;
<i>cis</i>-Tetraaquabis{5-[4-(1<i>H</i>-imidazol-1-yl-
\k<i>N</i>^3^)phenyl]tetrazolido}manganese(II) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.056(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1342(18)
_cell_length_b                   13.2100(4)
_cell_length_c                   13.3280(13)
_cell_measurement_reflns_used    3180
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      30.0282
_cell_measurement_theta_min      3.0779
_cell_volume                     2540.3(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\w 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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8421
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     512
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0076P)^2^+23.3787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1957
_reflns_number_total             2239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2182.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234495
_cod_database_fobs_code          2234495