Tetra-μ~2~-acetato-diaquabis(μ~2~-2-{[1,3-dihydroxy-2-(oxidomethyl)propan-2-yl]iminomethyl}phenolato)trimanganese(II,III) acetonitrile disolvate dihydrate
Guo, Yuhua; Huang, Jianping; Huang, Yong; Wang, Junyue; Yu, Youzhu; Acta Crystallographica Section E 67 (2011) m1098–; doi:10.1107/S1600536811027899

data_2231262
_publ_section_title
;
 Tetra-\m~2~-acetato-diaquabis(\m~2~-2-{[1,3-dihydroxy-2-(oxidomethyl)propan-2-yl]iminomethyl}phenolato)trimanganese(II,III)
 acetonitrile disolvate dihydrate
;
_journal_coeditor_code           PV2425
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1098
_journal_paper_doi               10.1107/S1600536811027899
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn3 (C11 H13 N O4)2 (C2 H3 O2)4 (H2 O)2], 2C2 H3 N, 2H2 O'
_chemical_formula_moiety         'C30 H42 Mn3 N2 O18, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C34 H52 Mn3 N4 O20'
_chemical_formula_weight         1001.62
_chemical_name_systematic
;
Tetra-\m~2~-acetato-diaquabis(\m~2~-2-{[1,3-dihydroxy-2-
(oxidomethyl)propan-2-yl]iminomethyl}phenolato)trimanganese(II,III)
acetonitrile disolvate dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.856(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6032(5)
_cell_length_b                   12.2114(6)
_cell_length_c                   19.1608(9)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.36
_cell_volume                     2172.89(19)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'APEX2 (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53356
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+2.7933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3798
_reflns_number_total             5507
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2425.cif
_cod_data_source_block           I
_cod_original_cell_volume        2172.89(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231262
_cod_database_fobs_code          2231262