Single-Molecule Magnets: A Large Mn30 Molecular Nanomagnet Exhibiting Quantum Tunneling of Magnetization
Monica Soler; Wolfgang Wernsdorfer; Kirsten Folting; Maren Pink; George Christou; Journal of the American Chemical Society 126 (2004) 2156–2165; doi:10.1021/ja0297638

data_4112246
_publ_section_title
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 Single-Molecule Magnets: A Large Mn30 Molecular Nanomagnet Exhibiting
 Quantum Tunneling of Magnetization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2156
_journal_page_last               2165
_journal_paper_doi               10.1021/ja0297638
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
'C196 H376 Mn30 N4 O106, 2.38 CH2Cl2, x solvent'
_chemical_formula_sum            'C198.38 H380.76 Cl4.76 Mn30 N4 O106'
_chemical_formula_weight         6335.33
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 113.234(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.8248(11)
_cell_length_b                   23.1245(11)
_cell_length_c                   40.7231(16)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     31000(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XTEL (local library)'
_computing_publication_material  'XCIF (Bruker, 1999), XTEL (local library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
'0.30 degree frames measured for 30 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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            97855
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.7389
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             13112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.471
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         27491
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.3208
_reflns_number_gt                16505
_reflns_number_total             27491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0297638si20040107_111522.cif
_cod_data_source_block           99198
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4112246