α-Benzoin Oxime in Higher Oxidation State 3d Metal Cluster Chemistry: Structural and Magnetic Study of a New MnIII9 Complex
Evangelia S. Koumousi; Manolis J. Manos; Christos Lampropoulos; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; George Christou; Theocharis C. Stamatatos; Inorganic Chemistry 49 (2010) 3077–3079; doi:10.1021/ic100178y

data_4315263
_publ_section_title
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 \a-Benzoin Oxime in Higher Oxidation State 3d Metal Cluster Chemistry:
 Structural and Magnetic Study of a New MnIII9 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3077
_journal_page_last               3079
_journal_paper_doi               10.1021/ic100178y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C172 H132 Mn9 N12 O32, 14(C H3 O)'
_chemical_formula_sum            'C186 H174 Mn9 N12 O46'
_chemical_formula_weight         3807.83
_chemical_name_systematic
; 
 ? 
;
_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                99.207(2)
_cell_angle_beta                 100.439(2)
_cell_angle_gamma                106.774(3)
_cell_formula_units_Z            1
_cell_length_a                   14.6788(4)
_cell_length_b                   16.0304(5)
_cell_length_c                   20.8869(6)
_cell_measurement_reflns_used    16585
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3155
_cell_measurement_theta_min      3.4946
_cell_volume                     4508.7(2)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       '\w and \p 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1967
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         15816
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2158
_reflns_number_gt                9368
_reflns_number_total             15816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100178y_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315263