Discrete {Ni40} Coordination Cage: A Calixarene-Based Johnson-Type (J17) Hexadecahedron.
Hang, Xinxin; Liu, Bing; Zhu, Xiaofei; Wang, Shentang; Han, Haitao; Liao, Wuping; Liu, Yunling; Hu, Chunhua; Journal of the American Chemical Society 138 (2016) 2969–2972; doi:10.1021/jacs.6b00695

data_4130134
_publ_section_title
;
 Discrete {Ni40} Coordination Cage: A Calixarene-Based Johnson-Type (J17)
 Hexadecahedron.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2969
_journal_page_last               2972
_journal_paper_doi               10.1021/jacs.6b00695
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C264 H236 Cl6 Co20 N8 O52 S16'
_chemical_formula_weight         6256.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.4471(19)
_cell_length_b                   30.4471(19)
_cell_length_c                   21.8623(14)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      18.97
_cell_measurement_theta_min      2.21
_cell_volume                     20267(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      192(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2500
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            164697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.989
_diffrn_reflns_theta_max         21.989
_diffrn_reflns_theta_min         1.495
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_description       needle
_exptl_crystal_F_000             6380
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3719
_reflns_number_total             6421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00695_si_002.cif
_cod_data_source_block           x59_sq
_cod_original_cell_volume        20267(3)
_cod_database_code               4130134
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              26917
_shelx_hkl_checksum              86345
_shelx_fab_checksum              16998