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_4320255
_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_sum            'C65 H106 Cl18 Mn12 O48'
_chemical_formula_weight         2952.93
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                103.916(2)
_cell_angle_beta                 104.504(3)
_cell_angle_gamma                94.232(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7620(8)
_cell_length_b                   16.2456(8)
_cell_length_c                   23.82180
_cell_measurement_temperature    108.
_cell_volume                     5673.6(4)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      108.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40973
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.6096
_diffrn_reflns_theta_min         3.47613
_exptl_absorpt_coefficient_mu    1.7909
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .35
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.34
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.000000014(6)
_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   2.0252
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         45490
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.5193
_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         0.0534
_reflns_number_gt                15789
_reflns_number_total             25781
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0104048_1.cif
_cod_data_source_block           MSC99051
_cod_original_cell_volume        5673.5(4)
_cod_database_code               4320255