A cationic 24-MC-8 manganese cluster with ring metals possessing three oxidation states [Mn^II^~4~Mn^III^~6~Mn^IV^~2~(μ~4~-O)~2~(μ~3~-O)4(μ~3~-OH)~4~(μ~3~-OCH~3~)~2~(pko)~12~](OH)(ClO~4~)~3~
Dendrinou-Samara, Catherine; Zaleski, Curtis M.; Evagorou, Andri; Kampf, Jeff W.; Pecoraro, Vincent L.; Kessissoglou, Dimitris P.; Chemical Communications (Cambridge, United Kingdom)  (2003) 2668–2669; doi:10.1039/b309439a

data_7113671
_publ_section_title
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 A cationic 24-MC-8 manganese cluster with ring metals possessing three
 oxidation states
 [Mn^II^~4~Mn^III^~6~Mn^IV^~2~(\m~4~-O)~2~(\m~3~-O)4(\m~3~-OH)~4~(\m~3~-OCH~3~)~2~(pko)~12~](OH)(ClO~4~)~3~
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_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2668
_journal_page_last               2669
_journal_paper_doi               10.1039/b309439a
_journal_year                    2003
_chemical_formula_sum            'C138 H116 Cl3 Mn12 N37 O40'
_chemical_formula_weight         3698.31
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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                   29.6517(12)
_cell_length_b                   29.6517(12)
_cell_length_c                   17.6036(13)
_cell_measurement_reflns_used    6319
_cell_measurement_temperature    118(2)
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.78
_cell_volume                     15477.5(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      118(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'omega & phi 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  0.1440
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            85779
_diffrn_reflns_theta_full        22.12
_diffrn_reflns_theta_max         22.12
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00089(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         9499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+4.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                6588
_reflns_number_total             9499
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104877
_cod_data_source_file            b309439a.txt
_cod_data_source_block           dk02j
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7113671