Reduced Anionic Mn12 Molecules with Half-Integer Ground States as Single-Molecule Magnets
Sheila M. J. Aubin; Ziming Sun; Luca Pardi; J. Krzystek; Kirsten Folting; Louis-Claude Brunel; Arnold L. Rheingold; George Christou; David N. Hendrickson; Inorganic Chemistry 38 (1999) 5329–5340; doi:10.1021/ic990613g

data_4322402
_publ_section_title
;
 Reduced Anionic Mn12 Molecules with Half-Integer Ground States as
 Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5329
_journal_page_last               5340
_journal_paper_doi               10.1021/ic990613g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C141 H118 Cl10 Mn12 O48 P'
_chemical_formula_weight         3625.22
_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. 1.1 BETA  output'
_cell_angle_alpha                93.84(3)
_cell_angle_beta                 102.89(3)
_cell_angle_gamma                89.03(3)
_cell_formula_units_Z            2
_cell_length_a                   18.081(10)
_cell_length_b                   26.406(15)
_cell_length_c                   17.191(11)
_cell_measurement_reflns_used    22
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      9.53
_cell_volume                     7983(8)
_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_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  0.036
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21912
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.5837
_diffrn_reflns_theta_min         3.02003
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3666
_refine_diff_density_max         1.6
_refine_diff_density_min         -2.78
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.1297E-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   3.0493
_refine_ls_matrix_type           full
_refine_ls_number_reflns         20919
_refine_ls_R_factor_gt           0.146
_refine_ls_shift/su_max          0.0756
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                11193
_reflns_number_total             20919
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic990613g.cif
_cod_data_source_block           MSC97071
_cod_original_formula_sum        'C141 H118 Cl10 Mn12 O48 P1'
_cod_database_code               4322402