Hexaaquamanganese(II) bis[5-(4-nitrophenyl)tetrazolate]
Hu, Bin; Xu, Xiong-Bin; Li, Yong-Xiu; Ye, Heng-Yun; Acta Crystallographica Section E 63 (2007) m2698–m2698; doi:10.1107/S1600536807048945

data_2215797
_publ_section_title
;
 Hexaaquamanganese(II) bis[5-(4-nitrophenyl)tetrazolate]
;
_journal_coeditor_code           BT2527
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2698
_journal_page_last               m2698
_journal_paper_doi               10.1107/S1600536807048945
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (H2 O)6] (C7 H4 N5 O2)2'
_chemical_formula_moiety         'H12 Mn O6 2+, 2(C7 H4 N5 O2 -)'
_chemical_formula_sum            'C14 H20 Mn N10 O10'
_chemical_formula_weight         543.34
_chemical_name_systematic
;
Hexaaquamanganese(II) bis[5-(4-nitrophenyl)tetrazolate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.157(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.954(7)
_cell_length_b                   10.317(8)
_cell_length_c                   13.537(11)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      3.0331
_cell_volume                     1102.2(16)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury2 (2x2 bin mode)'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10660
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.3500
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.1900
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0518P)^2^+0.2401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2221
_reflns_number_total             2520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2527.cif
_cod_data_source_block           I
_cod_original_cell_volume        1102.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215797
_cod_database_fobs_code          2215797