(Dimethylformamide-κ<i>O</i>)(2-hydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl-κ<i>N</i>^3^)amine-κ<i>N</i>]manganese(II) perchlorate dimethylformamide monosolvate
Wu, Huilu; Bai, Ying; Huang, Xingcai; Meng, Xuan; Qi, Baoliang; Acta Crystallographica Section E 66 (2010) m1252–; doi:10.1107/S160053681003610X

data_2227783
_publ_section_title
;
 (Dimethylformamide-\k<i>O</i>)(2-hydroxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl-\k<i>N</i>^3^)amine-\k<i>N</i>]manganese(II)
 perchlorate dimethylformamide monosolvate
;
_journal_coeditor_code           LH5127
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1252
_journal_paper_doi               10.1107/S160053681003610X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C7 H5 O3) (C27 H27 N7) (C3 H7 N O)] Cl O4, C3 H7 N O'
_chemical_formula_moiety         'C37 H39 Mn N8 O4 +, Cl O4 -, C3 H7 N O'
_chemical_formula_sum            'C40 H46 Cl Mn N9 O9'
_chemical_formula_weight         887.25
_chemical_name_systematic
;
(Dimethylformamide-\k<i>O</i>)(2-hydroxybenzoato-
\k^2^<i>O</i>^1^,<i>O</i>^1'^)[tris(1-methyl-1<i>H</i>-benzimidazol-2-
ylmethyl-\k<i>N</i>^3^)amine-\k<i>N</i>]manganese(II) perchlorate
dimethylformamide monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                69.9250(10)
_cell_angle_beta                 87.9260(10)
_cell_angle_gamma                74.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3689(13)
_cell_length_b                   12.4809(13)
_cell_length_c                   15.3759(16)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      1.71
_cell_volume                     2146.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15941
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.8525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.2919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                6197
_reflns_number_total             7890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5127.cif
_cod_data_source_block           I
_cod_database_code               2227783
_cod_database_fobs_code          2227783