Single-Molecule Magnets: Structural Characterization, Magnetic Properties, and 19F NMR Spectroscopy of a Mn12 Family Spanning Three Oxidation Levels
Nicole E. Chakov; Mònica Soler; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Inorganic Chemistry 44 (2005) 5304–5321; doi:10.1021/ic050379w

data_4309278
_publ_section_title
;
Single-Molecule Magnets: Structural Characterization, Magnetic
Properties, and 19F NMR Spectroscopy of a Mn12 Family Spanning Three
Oxidation Levels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5304
_journal_page_last               5321
_journal_paper_doi               10.1021/ic050379w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C120.5 H30 Cl9 F80 Mn12 N O48.5'
_chemical_formula_weight         4765.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2090(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.6633(2)
_cell_length_b                   17.3311(9)
_cell_length_c                   27.2564(2)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     15859.1(8)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            138924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             9284
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2502
_refine_ls_number_reflns         36261
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                18143
_reflns_number_total             36261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic050379wsi20050314_034555_2.cif
_cod_data_source_block           nc06
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        15859.1(2)
_cod_original_formula_sum        'C120.5 H30 Cl9 F80 Mn12 N O48.50'
_cod_database_code               4309278