Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
Ziming Sun; Daniel Ruiz; Evan Rumberger; Christopher D. Incarvito; Kirsten Folting; Arnold L. Rheingold; George Christou; David N. Hendrickson; Inorganic Chemistry 37 (1998) 4758–4759; doi:10.1021/ic980600n

data_4323029
_publ_contact_author
;
     Dr. David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of Calfornia at San Diego
     La Jolla, California, 92093-0358
     USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_fax         '619 534 5383'
_publ_contact_author_phone       '619 534 5580'
_publ_section_title
;
 Isomeric Forms of [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4758
_journal_page_last               4759
_journal_paper_doi               10.1021/ic980600n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C108 H110 Mn12 O48'
_chemical_formula_weight         2835.24
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.545(2)
_cell_angle_beta                 69.088(2)
_cell_angle_gamma                80.623(2)
_cell_formula_units_Z            2
_cell_length_a                   18.1342(4)
_cell_length_b                   20.6379(4)
_cell_length_c                   20.9134(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6654.3(3)
_computing_cell_refinement       Siemens/SAINT
_computing_data_collection       Siemens/SMART
_computing_data_reduction        Siemens/SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.10 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-5.10 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_device_type  'Siemens P4_CCD'
_diffrn_measurement_method       'omega/phi 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  0.0832
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41775
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   'empirical from DIFABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.458
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         27487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.458
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.284
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3280
_reflns_number_gt                15370
_reflns_number_total             27487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980600n_1.cif
_cod_data_source_block           hen21r
_cod_original_cell_volume        6654.3(2)
_cod_database_code               4323029