A Novel Octanuclear Manganese Cluster with [MnII4(μ4-O)] Core
Shiga, Takuya; Han, Lingqin; Nihei, Masayuki; Hoshino, Norihisa; Ito, Tasuku; Oshio, Hiroki; Chemistry Letters 35 (2006) 440–; doi:10.1246/cl.2006.440

data_8000108
_publ_section_title
;
 A Novel Octanuclear Manganese Cluster with [MnII4(\m4-O)] Core
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              440
_journal_paper_doi               10.1246/cl.2006.440
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C26 H72 Cl3 Mn8 N12 O5.5 S12'
_chemical_formula_weight         1571.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.1940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.8096(17)
_cell_length_b                   21.0232(12)
_cell_length_c                   24.2712(14)
_cell_measurement_temperature    293(2)
_cell_volume                     13075.4(13)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38282
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    7.139
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22372
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.779
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+14.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                10015
_reflns_number_total             12831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-440sup1.cif
_cod_data_source_block           Mn8aet
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H72 Cl3 Mn8 N12 O5.50 S12'
_cod_database_code               8000108