A pentanuclear bimetallic complex of manganese(II) and aluminium(III) ions: tetra-μ~2~-iodido-iodidobis(μ~3~-2-methoxyethanolato)bis(μ~2~-2-methoxyethanolato)dimethyl(tetrahydrofuran-κ<i>O</i>)aluminium(III)tetramanganese(II)
Lucjan B. Jerzykiewicz; Józef Utko; Piotr Sobota; Acta Crystallographica Section C 63 (2007) m501–m503; doi:10.1107/S0108270107046896

data_2016241
_publ_section_title
;A pentanuclear bimetallic complex of manganese(II) and aluminium(III) ions:
 tetra-\m~2~-iodido-iodidobis(\m~3~-2-methoxyethanolato)bis(\m~2~-2-methoxyethanolato)dimethyl(tetrahydrofuran-\k<i>O</i>)aluminium(III)tetramanganese(II)
;
_journal_coeditor_code           DN3065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m501
_journal_page_last               m503
_journal_paper_doi               10.1107/S0108270107046896
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn4 Al (C H3)2 (C3 H7 O2)4 I5 (C4 H8 O)]'
_chemical_formula_moiety         'C18 H42 Al I5 Mn4 O9'
_chemical_formula_sum            'C18 H42 Al I5 Mn4 O9'
_chemical_formula_weight         1283.76
_chemical_name_systematic
methoxyethanolato)dimethyl(tetrahydrofuran-\kO)aluminium(III)tetramanganese(II)
_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                 92.26(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.896(4)
_cell_length_b                   14.899(4)
_cell_length_c                   31.516(8)
_cell_measurement_reflns_used    4193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3705(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg,   2007)'
_computing_publication_material
;
SHELXTL (Bruker, 2003)
Platon (Version 1.081; Spek,  2003)
enCIFer (Version 1.2; Allen <i>et al.</i>,  2004)
publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXTL (Bruker, 2003)'
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD \k-axis'
_diffrn_measurement_method       \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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            49961
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.559
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.893
_refine_diff_density_min         -2.006
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0403P)^2^+0.5642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6775
_reflns_number_total             8496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016241
_cod_database_fobs_code          2016241