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_7124098
_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         'C40 H50 Cl6 N20 Na2 O10 Pt, 3(O)'
_chemical_formula_sum            'C40 H50 Cl6 N20 Na2 O13 Pt'
_chemical_formula_weight         1476.32
_chemical_name_common            NaPtMe10CB[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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-02 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.07600(10)
_cell_length_b                   15.1322(2)
_cell_length_c                   15.9211(2)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.3
_cell_measurement_theta_min      4.0
_cell_volume                     2665.57(5)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  supernova
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9702
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.264
_diffrn_reflns_theta_min         3.995
_exptl_absorpt_coefficient_mu    8.486
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.450
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+6.3503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5058
_reflns_number_total             5358
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05899k2.cif
_cod_data_source_block           NaPtMe10CB[5]
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         738.16
_cod_original_formula_moiety         'C20 H25 Cl3 N10 Na O5 Pt0.5, 1.5(O)'
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C20 H25 Cl3 N10 Na O6.5 Pt0.50'
_cod_database_code               7124098
_shelx_shelxl_version_number     2016/6
_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:
 C5(H5A,H5B), C3(H3A,H3B), C21(H21A,H21B), C19(H19A,H19B), C1(H1A,H1B),
 C17(H17A,H17B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C),
 C16(H16A,H16B,H16C)
;
_shelx_res_checksum              48127
_olex2_submission_special_instructions 'No special instructions were received'