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_7124097
_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_moiety         '0.25(C160 H200 Cl24 Cs8 N80 O40 Pt4), O'
_chemical_formula_sum            'C40 H50 Cl6 Cs2 N20 O11 Pt'
_chemical_formula_weight         1660.61
_chemical_name_common            CsPtMe10CB[5]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4334(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.84367(18)
_cell_length_b                   16.62572(18)
_cell_length_c                   22.0332(3)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      3.1
_cell_volume                     5427.74(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  supernova
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43008
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    4.279
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+26.4617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6225
_reflns_number_total             7054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05899k2.cif
_cod_data_source_block           CsPtMe10CB[5]
_cod_original_cell_volume        5427.74(11)
_cod_database_code               7124097
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C0BA(H0BA,H0BB), C2BA(H2BA,H2BB), C7AA(H7AA,H7AB), C9AA(H9AA,H9AB), C1AA(H1AA,
 H1AB)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              45671
_olex2_submission_special_instructions 'No special instructions were received'