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_4130135
_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            'C626.14 H574.08 Cl6 N18.73 Ni40 O115.47 S40'
_chemical_formula_weight         14052.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   36.664(7)
_cell_length_b                   34.101(6)
_cell_length_c                   46.617(8)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.60
_cell_measurement_theta_min      2.19
_cell_volume                     58233(18)
_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    'SHELXT (Sheldrick 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.1099
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            355895
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        22.142
_diffrn_reflns_theta_max         22.142
_diffrn_reflns_theta_min         1.262
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.801
_exptl_crystal_description       block
_exptl_crystal_F_000             14496
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3447
_refine_ls_number_reflns         71649
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38231
_reflns_number_total             71649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00695_si_001.cif
_cod_data_source_block           hxx07_sq
_cod_original_cell_volume        58231(18)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4130135
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              51662
_shelx_hkl_checksum              63385
_shelx_fab_checksum              11014