Bis{2-[6-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)-2-pyridyl-κ<i>N</i>]benzimidazolato-κ<i>N</i>}manganese(II)
Bai, Xian-Qun; Zhang, Shu-Hua; Acta Crystallographica Section E 65 (2009) m397–; doi:10.1107/S1600536809008411

data_2221270
_publ_section_title
Bis{2-[6-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)-2-pyridyl-\k<i>N</i>]benzimidazolato-\k<i>N</i>}manganese(II)
_journal_coeditor_code           BI2351
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_paper_doi               10.1107/S1600536809008411
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C19 H12 N5)2]'
_chemical_formula_moiety         'C38 H24 Mn N10'
_chemical_formula_sum            'C38 H24 Mn N10'
_chemical_formula_weight         675.61
_chemical_name_systematic
;
Bis{2-[6-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)-2-pyridyl-
\k<i>N</i>]benzimidazolato-\k<i>N</i>}manganese(II)
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1225(14)
_cell_length_b                   10.1225(14)
_cell_length_c                   15.865(3)
_cell_measurement_reflns_used    6803
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.39
_cell_volume                     1625.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 2K CCD'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6803
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), 701 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0482P)^2^+0.3361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1226
_reflns_number_total             1599
_reflns_threshold_expression     I>2<s(I)
_cod_data_source_file            bi2351.cif
_cod_data_source_block           I
_cod_original_cell_volume        1625.6(5)
_cod_database_code               2221270
_cod_database_fobs_code          2221270