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_4131207
_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         'C312 H300 Ni24 O126 S36'
_chemical_formula_sum            'C312 H300 Ni24 O126 S36'
_chemical_formula_weight         8628.72
_chemical_name_common            {Ni24(TC4A-SO2)6(TDC)12(H2O)6}
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 m 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   32.5352(11)
_cell_length_b                   32.5352(11)
_cell_length_c                   30.2469(10)
_cell_measurement_reflns_used    9074
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      43.04
_cell_measurement_theta_min      2.72
_cell_volume                     27728.0(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            193803
_diffrn_reflns_theta_full        33.49
_diffrn_reflns_theta_max         33.49
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4428
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+77.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                3865
_reflns_number_total             3935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b11218_si_002.cif
_cod_data_source_block           CIAC-121
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4131207