Fuel purification, Lewis acid and aerobic oxidation catalysis performed by a microporous Co-BTT (BTT3− = 1,3,5-benzenetristetrazolate) framework having coordinatively unsaturated sites
Biswas, Shyam; Maes, Michael; Dhakshinamoorthy, Amarajothi; Feyand, Mark; De Vos, Dirk E.; Garcia, Hermenegildo; Stock, Norbert; Journal of Materials Chemistry 22 (2012) 10200–; doi:10.1039/c2jm15592c

data_7207906
_publ_section_title
;
 Fuel purification, Lewis acid and aerobic oxidation catalysis performed
 by a microporous Co-BTT (BTT3&#x2212; = 1,3,5-benzenetristetrazolate)
 framework having coordinatively unsaturated sites
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10200
_journal_paper_doi               10.1039/c2jm15592c
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C24 H8 Cd4 Cl N32 O4'
_chemical_formula_weight         1293.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_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            3
_cell_length_a                   19.357(2)
_cell_length_b                   19.357(2)
_cell_length_c                   19.357(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      51.9
_cell_measurement_theta_min      4.3
_cell_volume                     7252.9(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\w 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  0.1063
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31576
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1851
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.924
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                1298
_reflns_number_total             1474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm15592c.txt
_cod_data_source_block           sb107c
_cod_original_cell_volume        7252.5(14)
_cod_original_sg_symbol_H-M      'P m-3m'
_cod_database_code               7207906