Single-Molecule Magnets: Preparation and Properties of Mixed-Carboxylate Complexes [Mn12O12(O2CR)8(O2CR')8(H2O)4]
Mònica Soler; Pau Artus; Kirsten Folting; John C. Huffman; David N. Hendrickson; George Christou; Inorganic Chemistry 40 (2001) 4902–4912; doi:10.1021/ic0104048

data_4320256
_publ_section_title
;
 Single-Molecule Magnets: Preparation and Properties of Mixed-Carboxylate
 Complexes [Mn12O12(O2CR)8(O2CR')8(H2O)4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4902
_journal_page_last               4912
_journal_paper_doi               10.1021/ic0104048
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C40 H54 Cl16 Mn12 O47 , C H2 Cl2'
_chemical_formula_sum            'C41 H56 Cl18 Mn12 O47'
_chemical_formula_weight         2598.27
_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
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                84.9796(6)
_cell_angle_beta                 89.0063(8)
_cell_angle_gamma                86.2375(6)
_cell_formula_units_Z            2
_cell_length_a                   13.4635(3)
_cell_length_b                   13.5162(3)
_cell_length_c                   23.2610(5)
_cell_measurement_reflns_used    7028
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.34
_cell_volume                     4207.31(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for   5.11 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40702
_diffrn_reflns_theta_full        27.5285
_diffrn_reflns_theta_max         27.5285
_diffrn_reflns_theta_min         0.878815
_exptl_absorpt_coefficient_mu    2.3983
_exptl_absorpt_correction_T_max  0.646979
_exptl_absorpt_correction_T_min  0.550566
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.36
_refine_diff_density_min         -1.72
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000000(2)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.6323
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         13764
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.6066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                13764
_reflns_number_total             19251
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_data_source_file            ic0104048_2.cif
_cod_data_source_block           MSC99095
_cod_original_cell_volume        4207.3(3)
_cod_database_code               4320256