Single-Molecule Magnets: Structure and Properties of [Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 with Spin S= 13
E. K. Brechin; E. C. Sañudo; W. Wernsdorfer; C. Boskovic; J. Yoo; D. N. Hendrickson; A. Yamaguchi; H. Ishimoto; T. E. Concolino; A. L. Rheingold; G. Christou; Inorganic Chemistry 44 (2005) 502–511; doi:10.1021/ic048857a

data_4308474
_publ_section_title
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Single-Molecule Magnets: Structure and Properties of
[Mn18O14(O2CMe)18(hep)4(hepH)2(H2O)2](ClO4)2 with Spin S= 13
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              502
_journal_page_last               511
_journal_paper_doi               10.1021/ic048857a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C90 H124 Cl2 Mn18 N12 O66'
_chemical_formula_weight         3489.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.8405(8)
_cell_angle_beta                 77.7478(7)
_cell_angle_gamma                66.4181(11)
_cell_formula_units_Z            1
_cell_length_a                   13.4785(3)
_cell_length_b                   15.4119(4)
_cell_length_c                   17.7509(4)
_cell_measurement_temperature    223(2)
_cell_volume                     3288.56(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18553
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   'Empirical from DIFABS'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.851
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.1366
_refine_ls_shift/su_max          0.326
_refine_ls_shift/su_mean         0.017
_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          0.2982
_refine_ls_wR_factor_ref         0.3460
_reflns_number_gt                6612
_reflns_number_total             10142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048857asi20040819_092210.cif
_cod_data_source_block           chr02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        3288.56(22)
_cod_database_code               4308474