Aqua[1,3-bis(benzimidazol-2-yl)-2-oxapropane]diethanolmanganese(II) dipicrate ethanol disolvate
Sun, Tao; Li, Ke; Lai, Yulin; Chen, Ruihuan; Wu, Huilu; Acta Crystallographica Section E 66 (2010) m1058–; doi:10.1107/S1600536810030357

data_2227754
_publ_section_title
;
 Aqua[1,3-bis(benzimidazol-2-yl)-2-oxapropane]diethanolmanganese(II)
 dipicrate ethanol disolvate
;
_journal_coeditor_code           LH5083
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1058
_journal_paper_doi               10.1107/S1600536810030357
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C16 H14 N4 O) (C2 H6 O)2 (H2 O)] (C6 H2 N3 O7)2, 2C2 H6 O'
_chemical_formula_moiety
'C20 H28 Mn N4 O4, 2(C6 H2 N3 O7), 2(C2 H6 O)'
_chemical_formula_sum            'C36 H44 Mn N10 O20'
_chemical_formula_weight         991.75
_chemical_name_systematic
;
Aqua[1,3-bis(benzimidazol-2-yl)-2-oxapropane]diethanolmanganese(II)
dipicrate ethanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0519(3)
_cell_length_b                   24.8584(8)
_cell_length_c                   18.0291(7)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.2
_cell_volume                     4455.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) 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      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.8638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2549
_reflns_number_gt                4707
_reflns_number_total             7806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227754
_cod_database_fobs_code          2227754