[1,1'-Dibenzyl-2,2'-(2-oxapropane-1,3-diyl)di(1<i>H</i>-benzimidazole)-κ^3^<i>N</i>^3^,<i>O</i>,<i>N</i>^3'^]bis(2,4,6-trinitrophenolato-κ<i>O</i>^1^)manganese(II)
Li, Congfen; Kou, Fan; Li, Xinghan; Wu, Hao; Wu, Huilu; Acta Crystallographica Section E 68 (2012) m923–; doi:10.1107/S1600536812026037

data_2235351
_publ_section_title
;
 [1,1'-Dibenzyl-2,2'-(2-oxapropane-1,3-diyl)di(1<i>H</i>-benzimidazole)-\k^3^<i>N</i>^3^,<i>O</i>,<i>N</i>^3'^]bis(2,4,6-trinitrophenolato-\k<i>O</i>^1^)manganese(II)
;
_journal_coeditor_code           BH2434
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m923
_journal_paper_doi               10.1107/S1600536812026037
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C6 H2 N3 O7)2 (C30 H26 N4 O)]'
_chemical_formula_moiety         'C42 H30 Mn N10 O15'
_chemical_formula_sum            'C42 H30 Mn N10 O15'
_chemical_formula_weight         969.70
_chemical_name_systematic
;
[1,1'-Dibenzyl-2,2'-(2-oxapropane-1,3-diyl)di(1<i>H</i>-benzimidazole)-
\k^3^<i>N</i>^3^,<i>O</i>,<i>N</i>^3'^]bis(2,4,6-trinitrophenolato-
\k<i>O</i>^1^)manganese(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.323(6)
_cell_length_b                   10.937(3)
_cell_length_c                   34.130(9)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      2.39
_cell_volume                     8333(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            54714
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.417
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+7.9255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                5820
_reflns_number_total             10276
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2434.cif
_cod_data_source_block           I
_cod_database_code               2235351
_cod_database_fobs_code          2235351