Sodium-Coupled Electron Transfer Reactivity of Metal-Organic Frameworks Containing Titanium Clusters: The Importance of Cations in Redox Chemistry
Saouma, Caroline T.; Tsou, Chih-Chin; Richard, Sarah; Ameloot, Rob; Vermoortele, Frederik; Smolders, Simon; Bueken, Bart; Valdez, Carolyn; DiPasquale, Antonio; Kaminsky, Werner; De Vos, Dirk; Mayer, James M.; Chemical Science  (2019) –; doi:10.1039/C8SC04138E

data_1550261
_publ_section_title
;
 Sodium-Coupled Electron Transfer Reactivity of Metal-Organic Frameworks
 Containing Titanium Clusters: The Importance of Cations in Redox
 Chemistry
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04138E
_journal_year                    2019
_chemical_formula_moiety         'C84 H152 Na O41 Ti8,  2(C4 H8 O)'
_chemical_formula_sum            'C92 H168 Na O43 Ti8'
_chemical_formula_weight         2368.45
_chemical_name_common            car21
_chemical_name_systematic
;
 car21
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-05-02T15:05:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.121(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.830(4)
_cell_length_b                   16.876(2)
_cell_length_c                   31.391(4)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     13022(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            297045
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         0.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9235
_exptl_absorpt_correction_T_min  0.7743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.82
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         28766
_refine_ls_number_restraints     984
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+32.2915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                17346
_reflns_number_total             28766
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c8sc04138e2.cif
_cod_data_source_block           car21
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1550261