Undecanuclear mixed-valence 3d-4f bimetallic clusters.
Shiga, Takuya; Onuki, Tatsuya; Matsumoto, Takuto; Nojiri, Hiroyuki; Newton, Graham N; Hoshino, Norihisa; Oshio, Hiroki; Chemical communications (Cambridge, England) 34 (2009) 3568–3570; doi:10.1039/b905480d

data_7104546
_publ_section_title
;
 Undecanuclear mixed-valence 3d-4f bimetallic clusters.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3568
_journal_page_last               3570
_journal_paper_doi               10.1039/b905480d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C48 H70 Mn5 N8 O48 Tb6, C H4 O'
_chemical_formula_sum            'C49 H74 Mn5 N8 O49 Tb6'
_chemical_formula_weight         2787.38
_chemical_name_common            Mn5Tb6
_chemical_name_systematic
;
?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   19.904(3)
_cell_length_b                   19.904(3)
_cell_length_c                   52.596(12)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.916
_cell_measurement_theta_min      2.566
_cell_volume                     20838(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            126538
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    4.678
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.3876
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker XPREP'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             10648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.080(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         23487
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                15834
_reflns_number_total             23487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905480d.txt
_cod_data_source_block           mn5tb6
_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 
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_cod_database_code               7104546