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_1550262
_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_sum            'C124 H210 Co N12 O40 Ti8'
_chemical_formula_weight         2951.16
_chemical_name_common            CAR4128A
_chemical_name_systematic
; 
 mayer27 
;
_space_group.centring_type       primitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-09-17 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6778(8)
_cell_length_b                   19.6778(8)
_cell_length_c                   38.0292(19)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.33
_cell_volume                     14725.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    SIR-2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_refln_scan_rate          60
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            66708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.463
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       plate
_exptl_crystal_F_000             6244
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+108.1280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3411
_refine_ls_wR_factor_ref         0.3670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4156
_reflns_number_total             6759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04138e2.cif
_cod_data_source_block           mayer27
_cod_original_cell_volume        14725.5(14)
_cod_database_code               1550262
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.994
_shelxl_version_number           2013-4
_shelx_res_checksum              574
_shelx_hkl_checksum              88366