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_7107247
_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_formula_moiety         'C36 H12 Cl4 Co4 N18 O6 Zn1'
_chemical_formula_sum            'C36 H12 Cl4 Co4 N18 O6 Zn'
_chemical_formula_weight         1235.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.9950(7)
_cell_length_b                   30.9950(7)
_cell_length_c                   30.9950(7)
_cell_measurement_temperature    293(2)
_cell_volume                     29776.6(12)
_computing_cell_refinement       PROSZKI
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    'Mercury 2.3'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Meteor 1D'
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   X-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.434
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_F_000             4768
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90.000
_pd_meas_2theta_range_min        4.020
_pd_meas_number_of_points        4300
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        90
_pd_proc_2theta_range_min        4.02
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0137
_pd_proc_ls_prof_wR_expected     0.0435
_pd_proc_ls_prof_wR_factor       0.0224
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.0287
_refine_ls_shift/su_mean         0.0035
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0807
_cod_data_source_file            c2cc16235k.txt
_cod_data_source_block           Co-MFU-4l
_cod_original_cell_volume        29776.6(7)
_cod_original_sg_symbol_Hall     '-F 4;2;3'
_cod_original_formula_sum        'C36 H12 Cl4 Co4 N18 O6 Zn1'
_cod_database_code               7107247