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_4307756
_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            'C68 H88 Cu10 Mn6 N10 O58'
_chemical_formula_weight         2938.55
_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                77.549(3)
_cell_angle_beta                 64.388(3)
_cell_angle_gamma                75.093(4)
_cell_formula_units_Z            1
_cell_length_a                   14.208(3)
_cell_length_b                   14.344(3)
_cell_length_c                   15.912(3)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    200
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.86
_cell_volume                     2805.5(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12885
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.7813
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.571
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          2.000
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+15.7328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                6258
_reflns_number_total             7993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062258h-file001.cif
_cod_data_source_block
'[MnIII6CuII10O8(OH)2(OAc)8(bemp)2(Hbemp)2](NO3)2.14H2O'
_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        2805.5(9)
_cod_database_code               4307756