Calixarene-Based {Ni<sub>18</sub>} Coordination Wheel: Highly Efficient Electrocatalyst for the Glucose Oxidation and Template for the Homogenous Cluster Fabrication.
Wang, Shentang; Gao, Xiaohui; Hang, Xinxin; Zhu, Xiaofei; Han, Haitao; Li, Xiaokun; Liao, Wuping; Chen, Wei; Journal of the American Chemical Society 140 (2018) 6271–6277; doi:10.1021/jacs.7b13193

data_4131924
_publ_section_title
;
 Calixarene-Based {Ni<sub>18</sub>} Coordination Wheel: Highly Efficient
 Electrocatalyst for the Glucose Oxidation and Template for the Homogenous
 Cluster Fabrication.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6271
_journal_page_last               6277
_journal_paper_doi               10.1021/jacs.7b13193
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C276 H288 Cl6 N6 Ni18 O36 S30'
_chemical_formula_sum            'C276 H288 Cl6 N6 Ni18 O36 S30'
_chemical_formula_weight         6496.39
_chemical_name_common            '[Ni18 Cl6 (C40H44S4O4)6 (C6H4NO2S)6] '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                70.236(5)
_cell_angle_beta                 77.675(5)
_cell_angle_gamma                86.573(5)
_cell_formula_units_Z            1
_cell_length_a                   18.052(5)
_cell_length_b                   23.231(5)
_cell_length_c                   26.344(5)
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      0.84
_cell_volume                     10156(4)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            84802
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        21.346
_diffrn_reflns_theta_max         21.346
_diffrn_reflns_theta_min         1.280
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
A. L. Spek, Acta Cryst. 2015, C71, 9-18.
;
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1414
_refine_ls_number_reflns         22662
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0801
_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^)+(0.1557P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12442
_reflns_number_total             22662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b13193_si_002.cif
_cod_data_source_block           wst46_P-1
_cod_database_code               4131924
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              29240
_shelx_hkl_checksum              99395