Single-Molecule Magnets: A New Family of Mn12 Clusters of Formula [Mn12O8X4(O2CPh)8L6]
Colette Boskovic; Euan K. Brechin; William E. Streib; Kirsten Folting; John C. Bollinger; David N. Hendrickson; George Christou; Journal of the American Chemical Society 124 (2002) 3725–3736; doi:10.1021/ja012403k

data_5000357
_publ_section_title
;
Single-Molecule Magnets: A New Family of Mn12 Clusters of Formula
[Mn12O8X4(O2CPh)8L6]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3725
_journal_page_last               3736
_journal_paper_doi               10.1021/ja012403k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'(C98 H88 Br4 Mn12 N6 O30), 2(C4 H10 O), 1.4(C H2 Cl2)'
_chemical_formula_sum            'C107.4 H110.8 Br4 Cl2.8 Mn12 N6 O32'
_chemical_formula_weight         3075.82
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.1530(6)
_cell_length_b                   41.1530(6)
_cell_length_c                   14.3127(3)
_cell_measurement_reflns_used    6496
_cell_measurement_temperature    112
_cell_measurement_theta_max      26.423
_cell_measurement_theta_min      2.282
_cell_volume                     24239.5(7)
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 44.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w 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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87406
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  400
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.663
_exptl_absorpt_correction_T_max  .773
_exptl_absorpt_correction_T_min  .561
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12486
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .40
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [\s^2^(Fo^2^)+(0.05Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                9560
_reflns_number_total             13912
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C107.40 H110.80 Br4 Cl2.80 Mn12 N6 O32'
_cod_database_code               5000357