Bis(1<i>H</i>-benzimidazole-2-carboxylato-κ^2^<i>N</i>^3^,<i>O</i>)bis(ethanol-κ<i>O</i>)manganese(II)
Nie, Jian-Hua; Lin, Yue-Hua; Xu, Chun-Tao; Acta Crystallographica Section E 68 (2012) m1288–; doi:10.1107/S1600536812039475

data_2236166
_publ_section_title
;
 Bis(1<i>H</i>-benzimidazole-2-carboxylato-\k^2^<i>N</i>^3^,<i>O</i>)bis(ethanol-\k<i>O</i>)manganese(II)
;
_journal_coeditor_code           CV5342
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1288
_journal_paper_doi               10.1107/S1600536812039475
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C8 H5 N2 O2)2 (C2 H6 O)2]'
_chemical_formula_moiety         'C20 H22 Mn N4 O6'
_chemical_formula_sum            'C20 H22 Mn N4 O6'
_chemical_formula_weight         469.36
_chemical_name_systematic
;
Bis(1<i>H</i>-benzimidazole-2-carboxylato-
\k^2^<i>N</i>^3^,<i>O</i>)bis(ethanol-\k<i>O</i>)manganese(II)
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                75.671(3)
_cell_angle_beta                 88.294(3)
_cell_angle_gamma                78.230(3)
_cell_formula_units_Z            2
_cell_length_a                   5.4176(12)
_cell_length_b                   10.358(2)
_cell_length_c                   19.853(5)
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.55
_cell_volume                     1056.5(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5431
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.8143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0642P)^2^+0.1644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                2664
_reflns_number_total             3751
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5342.cif
_cod_data_source_block           I
_cod_original_cell_volume        1056.4(4)
_cod_database_code               2236166
_cod_database_fobs_code          2236166