Bis{2-methoxy-6-[tris(hydroxymethyl)methyliminomethyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}manganese(II) dimethanol solvate hemihydrate
Zhang, Xiutang; Wei, Peihai; Dou, Jianmin; Li, Bin; Hu, Bo; Acta Crystallographica Section E 65 (2009) m293–m294; doi:10.1107/S1600536809005364

data_2220982
_publ_section_title
;Bis{2-methoxy-6-[tris(hydroxymethyl)methyliminomethyl]phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}manganese(II)
 dimethanol solvate hemihydrate
;
_journal_coeditor_code           BI2342
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m293
_journal_page_last               m294
_journal_paper_doi               10.1107/S1600536809005364
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn (C12 H16 N O5)2], 2C H4 O, 0.5H2 O'
_chemical_formula_moiety         'C24 H32 Mn N2 O10, 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C26 H41 Mn N2 O12.5'
_chemical_formula_weight         636.55
_chemical_name_systematic
;
Bis{2-methoxy-6-[tris(hydroxymethyl)methyliminomethyl]phenolato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}manganese(II) dimethanol solvate
hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.590(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.141(2)
_cell_length_b                   18.130(5)
_cell_length_c                   20.211(6)
_cell_measurement_reflns_used    5287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.02
_cell_volume                     2977.2(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14576
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0796P)^2^+1.8727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4036
_reflns_number_total             5287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2342.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H41 Mn N2 O12.50'
_cod_database_code               2220982
_cod_database_fobs_code          2220982