Characterisation of nanoscopic [Mn12O12(O2CR)16(H2O)4] single-molecule magnets: physicochemical properties and LDI- and MALDI-TOF mass spectrometryLDI- and MALDI-TOF are acronyms for Laser Desorption/Ionisation and Matrix Assisted Laser Desorption/Ionisation Time-of-Flight.
Ruiz-Molina, Daniel; Gerbier, Philippe; Rumberger, Evan; Amabilino, David B.; Guzei, Ilia A.; Folting, Kirsten; Huffman, John C.; Rheingold, Arnold; Christou, George; Veciana, Jaume; Hendrickson, David N.; Journal of Materials Chemistry 12 (2002) 1152–; doi:10.1039/b104607c

data_7216609
_publ_section_title
;
 Characterisation of nanoscopic [Mn12O12(O2CR)16(H2O)4] single-molecule
 magnets: physicochemical properties and LDI- and MALDI-TOF mass
 spectrometryLDI- and MALDI-TOF are acronyms for Laser
 Desorption/Ionisation and Matrix Assisted Laser Desorption/Ionisation
 Time-of-Flight.
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1152
_journal_paper_doi               10.1039/b104607c
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C64 H90 Mn12 O49'
_chemical_formula_weight         2302.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2208(4)
_cell_length_b                   21.2265(4)
_cell_length_c                   42.2475(6)
_cell_measurement_temperature    198(2)
_cell_volume                     19030.1(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33823
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Brown
_exptl_crystal_F_000             9328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.631
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.631
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                5436
_reflns_number_total             7462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104607c.txt
_cod_data_source_block           hen30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        19030.1(7)
_cod_original_sg_symbol_H-M      Ibca
_cod_database_code               7216609