Diacetoneglucose Complexes of Manganese(II) and Iron(II) and Their Organometallic Derivatization
Umberto Piarulli; Carlo Floriani; Nazzareno Re; Giuliana Gervasio; Davide Viterbo; Inorganic Chemistry 37 (1998) 5142–5148; doi:10.1021/ic980301y

data_4323051
_publ_contact_author_address
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  Dipartimento di Chimica I.F.M.
  Via P. Giuria 7
  10125 TORINO
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_publ_contact_author_email       gervasio@ch.unito.it
_publ_contact_author_fax         39(11)6707855
_publ_contact_author_name        'Prof. Gervasio'
_publ_contact_author_phone       39(11)6707504
_publ_section_title
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 Diacetoneglucose Complexes of Manganese(II) and Iron(II) and Their
 Organometallic Derivatization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5142
_journal_page_last               5148
_journal_paper_doi               10.1021/ic980301y
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C60 H82 Fe3 O12'
_chemical_formula_weight         1162.8
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.50(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.748(12)
_cell_length_b                   26.05(3)
_cell_length_c                   12.50(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     3027(7)
_computing_cell_refinement
'Siemens P3,Siemens Analytical X-ray Instruments Inc., Madison, WI,1990.a'
_computing_data_collection
'Siemens P3,Siemens Analytical X-ray Instruments Inc., Madison, WI,1990.a'
_computing_data_reduction
'Siemens XDISK, Siemens Analytical X-ray Instruments Inc., Madison, WI,1990.a'
_computing_molecular_graphics
;
SHELXP-76 IRIS, G. M. Sheldrick, SHELXTL IRIS, Siemens Analytical 
X-ray Instruments Inc., Madison, WI,1990.
;
_computing_publication_material
;
SHELXTPUBL-76 IRIS, G. M. Sheldrick, SHELXTL IRIS, Siemens Analytical 
X-ray Instruments Inc., Madison, WI,1990.
;
_computing_structure_refinement
;
SHELXTL IRIS, G. M. Sheldrick, SHELXTL IRIS, Siemens Analytical 
X-ray Instruments Inc., Madison, WI,1990.
;
_computing_structure_solution
;
SIR92  A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, M.C. Burla, 
G. Polidori  and M. Camalli, J. Appl. Crystallogr., 27,435, (1994).
;
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Siemens P4'
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4327
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.84
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         2497
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/esd_max         0.062
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(F)+0.0022F^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0998
_refine_ls_wR_factor_ref         0.0719
_reflns_number_observed          2497
_reflns_number_total             4057
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            ic980301y_1.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
miguel:
A few coordinates (atoms C4'", C6b, C5a and C6a) clearly contained
typos (wrongly placed demical point). They have been corrected
and now a reasonable chemical structure is displayed.
;
_cod_original_cell_volume        3027(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4323051