Diaquabis[5-(2-pyridylmethyl)tetrazolato-κ^2^<i>N</i>^1^,<i>N</i>^5^]manganese(II)
Wang, Wei; Acta Crystallographica Section E 64 (2008) m999–; doi:10.1107/S1600536808019272

data_2219025
_publ_section_title
Diaquabis[5-(2-pyridylmethyl)tetrazolato-\k^2^<i>N</i>^1^,<i>N</i>^5^]manganese(II)
_journal_coeditor_code           HG2418
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m999
_journal_paper_doi               10.1107/S1600536808019272
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (C7 H6 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H16 Mn N10 O2'
_chemical_formula_sum            'C14 H16 Mn N10 O2'
_chemical_formula_weight         411.31
_chemical_name_systematic
;
Diaquabis[5-(2-pyridylmethyl)tetrazolato-\k^2^N^1^,N^5^]manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.01(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.639(2)
_cell_length_b                   13.788(5)
_cell_length_c                   8.771(3)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4690
_cell_measurement_theta_min      2.7527
_cell_volume                     802.9(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury2)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8070
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0834P)^2^+0.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                1550
_reflns_number_total             1836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2418.cif
_cod_data_source_block           I
_cod_original_cell_volume        802.9(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2219025
_cod_database_fobs_code          2219025