Bis[2-(1<i>H</i>-benzimidazol-2-yl)phenolato]dimethanolmanganese(III) chloride
Ma, Qi; Zhu, Miaoli; Feng, Sisi; Lu, Liping; Acta Crystallographica Section E 66 (2010) m523–; doi:10.1107/S1600536810012894

data_2225861
_publ_section_title
;
 Bis[2-(1<i>H</i>-benzimidazol-2-yl)phenolato]dimethanolmanganese(III)
 chloride
;
_journal_coeditor_code           HB5394
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m523
_journal_paper_doi               10.1107/S1600536810012894
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (C13 H9 N2 O)2 (C H4 O)2] Cl'
_chemical_formula_moiety         'C28 H26 Mn N4 O4 +, Cl -'
_chemical_formula_sum            'C28 H26 Cl Mn N4 O4'
_chemical_formula_weight         572.92
_chemical_name_systematic
;
Bis[2-(1<i>H</i>-benzimidazol-2-yl)phenolato]dimethanolmanganese(III) chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.502(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.897(4)
_cell_length_b                   9.0349(19)
_cell_length_c                   16.024(3)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.28
_cell_volume                     2586.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5075
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0688
_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^)+(0.0997P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                1444
_reflns_number_total             2241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5394.cif
_cod_data_source_block           I
_cod_original_cell_volume        2586.2(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225861
_cod_database_fobs_code          2225861