High-Nuclearity Ce/Mn and Th/Mn Cluster Chemistry: Preparation of Complexes with [Ce4Mn10O10(OMe)6]18+ and [Th6Mn10O22(OH)2]18+ Cores
Abhudaya Mishra; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Inorganic Chemistry 46 (2007) 3105–3115; doi:10.1021/ic061946y

data_4307477
_publ_section_title
;
High-Nuclearity Ce/Mn and Th/Mn Cluster Chemistry: Preparation of
Complexes with [Ce4Mn10O10(OMe)6]18+ and [Th6Mn10O22(OH)2]18+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3105
_journal_page_last               3115
_journal_paper_doi               10.1021/ic061946y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C112 H196 Mn10 N2 O70 Th6, 10(C2 H3 N)'
_chemical_formula_sum            'C132 H128 Mn10 N12 O70 Th6'
_chemical_formula_weight         4944.09
_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                80.900(2)
_cell_angle_beta                 72.585(2)
_cell_angle_gamma                66.351(2)
_cell_formula_units_Z            1
_cell_length_a                   15.0752(13)
_cell_length_b                   16.0141(14)
_cell_length_c                   17.8295(15)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3758.5(6)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 199'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.1875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16874
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.819
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.602
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         9814
_refine_ls_number_restraints     416
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                4686
_reflns_number_total             9814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic061946ysi20061011_062428.cif
_cod_data_source_block           am61
_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 
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_cod_database_code               4307477