(Dimethylformamide)(2-methylpropenoato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]manganese(II) perchlorate dimethylformamide solvate
Wu, Huilu; Jia, Fei; Kong, Jin; Kou, Fan; Yuan, Jingkun; Acta Crystallographica Section E 66 (2010) m1270–; doi:10.1107/S1600536810036457

data_2227668
_publ_section_title
;
 (Dimethylformamide)(2-methylpropenoato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]manganese(II)
 perchlorate dimethylformamide solvate
;
_journal_coeditor_code           IS2590
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1270
_journal_paper_doi               10.1107/S1600536810036457
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C4 H5 O2) (C27 H27 N7) (C3 H7 N O)] Cl O4, C3 H7 N O'
_chemical_formula_moiety         'C34 H39 Mn N8 O3 +, Cl O4 -, C3 H7 N O'
_chemical_formula_sum            'C37 H46 Cl Mn N9 O8'
_chemical_formula_weight         835.22
_chemical_name_systematic
;
(Dimethylformamide)(2-methylpropenoato)[tris(1-methyl-1<i>H</i>-benzimidazol-
2-ylmethyl)amine]manganese(II) perchlorate dimethylformamide solvate
;
_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                89.168(4)
_cell_angle_beta                 71.098(4)
_cell_angle_gamma                76.936(5)
_cell_formula_units_Z            2
_cell_length_a                   12.139(5)
_cell_length_b                   12.354(5)
_cell_length_c                   15.146(6)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.905
_cell_measurement_theta_min      2.320
_cell_volume                     2089.0(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15471
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.8795
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 2006)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1111P)^2^+0.1787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                5422
_reflns_number_total             7680
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is2590.cif
_cod_data_source_block           I
_cod_original_cell_volume        2088.9(14)
_cod_database_code               2227668
_cod_database_fobs_code          2227668