Manganese(III,IV) and Manganese(III) Oxide Clusters Trapped by Copper(II) Complexes
Satoshi Yamashita; Takuya Shiga; Masashi Kurashina; Masayuki Nihei; Hiroyuki Nojiri; Hiroshi Sawa; Toru Kakiuchi; Hiroki Oshio; Inorganic Chemistry 46 (2007) 3810–3812; doi:10.1021/ic062258h

data_4307757
_publ_section_title
;
Manganese(III,IV) and Manganese(III) Oxide Clusters Trapped by Copper(II)
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3810
_journal_page_last               3812
_journal_paper_doi               10.1021/ic062258h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C64 H84 Cu8 Mn12 N12 O70'
_chemical_formula_weight         3309.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :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            4
_cell_length_a                   24.702(2)
_cell_length_b                   24.702(2)
_cell_length_c                   20.365(3)
_cell_measurement_temperature    100
_cell_volume                     12426(2)
_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_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           SrK\a
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18832
_diffrn_reflns_theta_full        41.81
_diffrn_reflns_theta_max         41.81
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    11.849
_exptl_absorpt_correction_T_max  0.3837
_exptl_absorpt_correction_T_min  0.3837
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1779P)^2^+23.2940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                3059
_reflns_number_total             3977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062258h-file004.cif
_cod_data_source_block
'[MnIII8MnIV4CuII8O16(OMe)4(OAc)4(NO3)2(bemp)4(H2O)10](NO3)2.8H2O'
_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 
;
_cod_original_cell_volume        12427(2)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4307757