Ultrafine Pt Nanoclusters Confined in a Calixarene-Based {Ni<sub>24</sub>} Coordination Cage for High-Efficient Hydrogen Evolution Reaction.
Wang, Shentang; Gao, Xiaohui; Hang, Xinxin; Zhu, Xiaofei; Han, Haitao; Liao, Wuping; Chen, Wei; Journal of the American Chemical Society 138 (2016) 16236–16239; doi:10.1021/jacs.6b11218

data_4131208
_publ_section_title
;
 Ultrafine Pt Nanoclusters Confined in a Calixarene-Based
 {Ni<sub>24</sub>} Coordination Cage for High-Efficient Hydrogen Evolution
 Reaction.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16236
_journal_page_last               16239
_journal_paper_doi               10.1021/jacs.6b11218
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C156 H144 Cl3 Co12 O60 S18'
_chemical_formula_sum            'C156 H144 Cl3 Co12 O60 S18'
_chemical_formula_weight         4369.30
_chemical_name_common            '{Co12 (TC4A-SO2)3 (TDC)6 Cl3}'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.513(8)
_cell_length_b                   22.180(4)
_cell_length_c                   27.380(6)
_cell_measurement_reflns_used    6129
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.35
_cell_volume                     22835(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70438
_diffrn_reflns_theta_full        20.80
_diffrn_reflns_theta_max         20.80
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11925
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                7562
_reflns_number_total             11925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b11218_si_003.cif
_cod_data_source_block           CIAC-122
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131208