A dodecanuclear manganese(II,III) complex of pentaerythritol
Mukherjee, Arindam; Boskovic, Colette; Gable, Robert W.; Acta Crystallographica Section C 63 (2007) m71–m73; doi:10.1107/S010827010700042X

data_2015812
_publ_section_title
;
 A dodecanuclear manganese(II,III) complex of pentaerythritol
;
_journal_coeditor_code           SF3024
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m71
_journal_page_last               m73
_journal_paper_doi               10.1107/S010827010700042X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Mn12 (C H3 O)2 (C2 H3 O2)4 (C5 H9 O4)4 Cl6 O2 (C H4 O)4 (H2 O)2]'
_chemical_formula_moiety         'C34 H74 Cl6 Mn12 O34'
_chemical_formula_sum            'C34 H74 Cl6 Mn12 O34'
_chemical_formula_weight         1898.91
_chemical_name_systematic
;
tetra-\m~2~-acetato-diaquadi-\m~2~-chloro-tetrachlorotetrakis[\m~4~-
3-hydroxy-2,2-bis(oxidomethyl)propanolato]tetramethanoldi-\m~5~-oxo-
octamanganese(II)tetramanganese(III),
[Mn^III^~4~Mn^II^~8~Cl~6~O~2~(CH~3~O)~2~(C~2~H~3~O~2~)~4~(C~3~H~5~O~4~)~4~\
(CH~4~MeO)~4~(H~2~O)~2~]
;
_space_group_IT_number           2
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.7530(10)
_cell_angle_beta                 107.3370(10)
_cell_angle_gamma                108.9160(10)
_cell_formula_units_Z            1
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_cell_length_b                   11.6949(7)
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_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.73
_cell_volume                     1564.77(16)
_computing_cell_refinement       'SMART [OR SAINT??]'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and Diamond (Brandenburg, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area -etector'
_diffrn_measurement_method       '\f and \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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9180
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.544
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_exptl_absorpt_process_details   '(SADABS; Sheldrick 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+1.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                5762
_reflns_number_total             6251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sf3024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1564.76(16)
_cod_database_code               2015812
_cod_database_fobs_code          2015812