Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge)
Dmytro Denysenko; Tamas Werner; Maciej Grzywa; Angela Puls; Volker Hagen; Georg Eickerling; Jelena Jelic; Dirk Volkmer; Chem.Commun. 48 (2012) 1236–; doi:10.1039/c2cc16235k

data_7107249
_publ_section_title
;
 Reversible gas-phase redox processes catalyzed by Co-exchanged
 MFU-4l(arge)
;
_journal_coden_Cambridge         0182
_journal_name_full               Chem.Commun.
_journal_page_first              1236
_journal_paper_doi               10.1039/c2cc16235k
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C48 H48 Cl4 Co5 N18'
_chemical_formula_sum            'C48 H48 Cl4 Co5 N18'
_chemical_formula_weight         1313.49
_chemical_name_systematic        ?
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.5130(1)
_cell_length_b                   23.5130(1)
_cell_length_c                   23.5130(1)
_cell_measurement_reflns_used    4491
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.28
_cell_volume                     12999.42(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2006)'
_computing_publication_material  'PLATON (Spek, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1994)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 66.7
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEX 2 CCD (Bruker)'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  'montel multilayer optic (Incoatec)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'MicroFocus IuS (Incoatec)'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28354
_diffrn_reflns_theta_full        23.66
_diffrn_reflns_theta_max         23.66
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.96133
_exptl_absorpt_correction_T_min  0.95520
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SADABS-2008/1-Bruker AXS, Karlsruhe 2009'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.062
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.042200P)^2^+60.342499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                909
_reflns_number_total             999
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc16235k.txt
_cod_data_source_block           co5
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               7107249