Tetraaquabis[5-(pyridin-4-yl)tetrazolido <i>N</i>^5^-oxide-κ<i>N</i>^2^]manganese(II)
Jing, Xiang; Luo, Ya; Acta Crystallographica Section E 68 (2012) m1130–; doi:10.1107/S1600536812032618

data_2235926
_publ_section_title
;
 Tetraaquabis[5-(pyridin-4-yl)tetrazolido
 <i>N</i>^5^-oxide-\k<i>N</i>^2^]manganese(II)
;
_journal_coeditor_code           NC2281
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1130
_journal_paper_doi               10.1107/S1600536812032618
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C6 H4 N5 O)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 Mn N10 O6'
_chemical_formula_sum            'C12 H16 Mn N10 O6'
_chemical_formula_weight         451.29
_chemical_name_systematic
;
Tetraaquabis[5-(pyridin-4-yl)tetrazolido
<i>N</i>^5^-oxide-\k<i>N</i>^2^]manganese(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.515(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.828(2)
_cell_length_b                   7.0620(9)
_cell_length_c                   11.3229(13)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     1734.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-dectector'
_diffrn_measurement_method       '\f and \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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5196
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1149
_reflns_number_total             1530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2281.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2235926
_cod_database_fobs_code          2235926