Trapping an Elusive Intermediate in Manganese-Oxo Cubane Chemistry
Jian-Zhong Wu; Eric Sellitto; Glenn P. A. Yap; John Sheats; G. Charles Dismukes; Inorganic Chemistry 43 (2004) 5795–5797; doi:10.1021/ic048988b

data_4311564
_publ_section_title
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 Trapping an Elusive Intermediate in Manganese-Oxo Cubane Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5795
_journal_page_last               5797
_journal_paper_doi               10.1021/ic048988b
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C85.75 H87.5 Cl0.25 Mn4 O28.5 P6'
_chemical_formula_weight         1988.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.139(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.304(5)
_cell_length_b                   25.700(5)
_cell_length_c                   28.724(5)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.52
_cell_volume                     17986(6)
_computing_cell_refinement       'SMART, Bruker (2000)'
_computing_data_collection       'SMART, Bruker (2000)'
_computing_data_reduction        'XPREP, Bruker (2000)'
_computing_molecular_graphics    'SHELXTL, Bruker (2000)'
_computing_publication_material  'SHELXTL, Bruker (2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22074
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8194
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         22074
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                12956
_reflns_number_total             22074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048988bsi20040727_094324.cif
_cod_data_source_block           chad001a
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        17987(6)
_cod_original_formula_sum        'C85.75 H87.50 Cl0.25 Mn4 O28.50 P6'
_cod_database_code               4311564