Di-μ-acetato-bis(dimethylformamide)pentakis(μ-<i>N</i>,2-dioxidobenzene-1-carboximidato)tetrakis(1-ethylimidazole)pentamanganese(III)manganese(II)‒diethyl ether‒dimethylforamide‒methanol‒water (1/1/1/1/0.12)
Tigyer, Benjamin R.; Zeller, Matthias; Zaleski, Curtis M.; Acta Crystallographica Section E 67 (2011) m1041–m1042; doi:10.1107/S160053681102602X

data_2231184
_publ_section_title
;
 Di-\m-acetato-bis(dimethylformamide)pentakis(\m-<i>N</i>,2-dioxidobenzene-1-carboximidato)tetrakis(1-ethylimidazole)pentamanganese(III)manganese(II)--diethyl
 ether--dimethylforamide--methanol--water (1/1/1/1/0.12)
;
_journal_coeditor_code           JJ2091
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1041
_journal_page_last               m1042
_journal_paper_doi               10.1107/S160053681102602X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
;
[Mn6 (C7 H4 N O3)5 (C2 H3 O2)2 (C5 H8 N2)4 (C3 H7 N O)2],
C4 H10 O, C3 H7 N O, C H4 O, 0.12H2 O
;
_chemical_formula_moiety
'C65 H72 Mn6 N15 O21, C4 H10 O, C3 H7 N O, C H4 O, 0.12419(H2 O)'
_chemical_formula_sum            'C73 H93.24838 Mn6 N16 O24.12419'
_chemical_formula_weight         1910.51
_chemical_name_systematic
;
Di-\m-acetato-bis(dimethylformamide)pentakis(\m-
<i>N</i>,2-dioxidobenzene-1-carboximidato)tetrakis(1-
ethylimidazole)pentamanganese(III)manganese(II)--
diethyl ether--dimethylforamide--methanol--water (1/1/1/1/0.12)
;
_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           SHELXL-97
_cell_angle_alpha                103.564(3)
_cell_angle_beta                 97.322(3)
_cell_angle_gamma                107.658(3)
_cell_formula_units_Z            2
_cell_length_a                   12.604(2)
_cell_length_b                   17.188(3)
_cell_length_c                   20.990(4)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.71
_cell_volume                     4114.2(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;SHELXTL (Sheldrick, 2008), <i>Mercury</i> (Macrae <i>et al.</i>, 2006)
and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49270
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1972.1
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.760
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    5
_refine_ls_number_parameters     1143
_refine_ls_number_reflns         18692
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+8.5964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1483
_reflns_number_gt                14786
_reflns_number_total             18692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2091.cif
_cod_data_source_block           I
_cod_database_code               2231184
_cod_database_fobs_code          2231184