Pyrogallol[4]arene Coordination Nanocapsule Micelle as Bioinspired Water Reduction Catalyst
Ji, Chunqing; Liu, Shanshan; Su, Kongzhao; El-Sayed, El-Sayed M.; Liu, Heyuan; Wang, Wenjing; Qiu, Fenglei; Li, Xiyou; Yuan, Daqiang; ACS Materials Letters  (2021) 1315–1320; doi:10.1021/acsmaterialslett.1c00362

data_4519017
_publ_section_title
;
 Pyrogallol[4]arene Coordination Nanocapsule Micelle as Bioinspired Water
 Reduction Catalyst
;
_journal_name_full               'ACS Materials Letters'
_journal_page_first              1315
_journal_page_last               1320
_journal_paper_doi               10.1021/acsmaterialslett.1c00362
_journal_year                    2021
_chemical_formula_sum            'C38 H0 Co4 N0 O20'
_chemical_formula_weight         1012.10
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   29.5302(9)
_cell_length_b                   29.5302(9)
_cell_length_c                   51.3571(12)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.8630
_cell_measurement_theta_min      4.6100
_cell_volume                     38785.0(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            32005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.952
_diffrn_reflns_theta_min         3.562
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69329
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    0.780
_exptl_crystal_description       red
_exptl_crystal_F_000             8928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         16901
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.3065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6771
_reflns_number_total             16901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz1c00362_si_002.cif
_cod_data_source_block           Co24PgC2
_cod_original_cell_volume        38785(3)
_cod_database_code               4519017
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7667
_shelx_hkl_checksum              18424
_shelx_fab_checksum              7178