Creating capsules with cubanes.
Kusumoto, Sotaro; Kobayashi, Fumiya; Ohtani, Ryo; Zhang, Yingjie; Harrowfield, Jack; Kim, Yang; Hayami, Shinya; Nakamura, Masaaki; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9575–9578; doi:10.1039/c8dt01911h

data_7046892
_publ_section_title
;
 Creating capsules with cubanes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9575
_journal_page_last               9578
_journal_paper_doi               10.1039/c8dt01911h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C79 H147 Cl3 N12 Ni8 O31'
_chemical_formula_sum            'C79 H147 Cl3 N12 Ni8 O31'
_chemical_formula_weight         2337.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                65.340(8)
_cell_angle_beta                 66.649(7)
_cell_angle_gamma                61.292(8)
_cell_formula_units_Z            1
_cell_length_a                   14.1511(10)
_cell_length_b                   14.1612(13)
_cell_length_c                   16.7040(12)
_cell_measurement_reflns_used    15290
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.94
_cell_volume                     2586.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku XtaLAB mini II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46039
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.872
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228.00
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.58
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10468
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0759P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7368
_reflns_number_total             10468
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt01911h2.cif
_cod_data_source_block           170618_NiC3@150K
_cod_depositor_comments
'Adding full bibliography for 7046891--7046893.cif.'
_cod_database_code               7046892
_shelx_res_checksum              19066