Decamethylcucurbit[5]uril based Supramolecular Assemblies as Efficient Electrocatalysts for Oxygen Reduction Reaction
Chen, Ruru; Cao, Minna; Wang, Jin-Yun; Li, Hongfang; Cao, Rong; Chemical Communications  (2019) –; doi:10.1039/C9CC05899K

data_7124096
_publ_section_title
;
 Decamethylcucurbit[5]uril based Supramolecular Assemblies as Efficient
 Electrocatalysts for Oxygen Reduction Reaction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05899K
_journal_year                    2019
_chemical_formula_sum            'C20 H24 Cl3 K N10 O5.73 Pt0.5'
_chemical_formula_weight         739.10
_chemical_name_systematic        KPtMe10CB[5]
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7852(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.03561(15)
_cell_length_b                   15.2027(2)
_cell_length_c                   15.7225(2)
_cell_measurement_reflns_used    10564
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.956
_cell_measurement_theta_min      3.86
_cell_volume                     2632.03(6)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Supernova
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.956
_diffrn_reflns_theta_min         4.015
_exptl_absorpt_coefficient_mu    9.894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_description       prism
_exptl_crystal_F_000             1475
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.1
_exptl_transmission_factor_min   0.1
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+4.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4929
_reflns_number_total             5254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05899k2.cif
_cod_data_source_block           KPtMe10CB[5]
_cod_original_cell_volume        2632.02(6)
_cod_original_formula_sum        'C20 H24 Cl3 K N10 O5.73 Pt0.50'
_cod_database_code               7124096
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              86096