Stabilizing non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of encaged non-metallic elements
Yu, Pengwei; Li, Mengyang; Hu, Shuaifeng; Pan, Changwang; Shen, Wangqiang; GUO, Kun; Xie, Yun-Peng; Bao, Lipiao; Zhang, Rui; Lu, Xing; Chemical Communications  (2023) –; doi:10.1039/D3CC04668K

data_7132181
_publ_section_title
;
 Stabilizing non-IPR C2(13333)-C74 cage with Lu2C2/Lu2O: the importance of
 encaged non-metallic elements
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04668K
_journal_year                    2023
_chemical_formula_moiety
'2(C74), 2(C36 H44 N4 Ni), 2(Lu2 O), 3(C6 H6), 2(C S2)'
_chemical_formula_sum            'C240 H106 Lu4 N8 Ni2 O2 S4'
_chemical_formula_weight         4078.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-05 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.529(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.811(3)
_cell_length_b                   16.724(2)
_cell_length_c                   17.817(2)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    446(2)
_cell_measurement_theta_max      50.716
_cell_measurement_theta_min      5.189
_cell_volume                     7373.1(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50215
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.595
_diffrn_source                   'SSRF, Beamline BL17B'
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5511
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.350
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         6951
_refine_ls_number_restraints     2797
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1569P)^2^+69.9541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5268
_reflns_number_total             6951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04668k2.cif
_cod_data_source_block           Lu2O@C74
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7132181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              45558
_shelx_hkl_checksum              62077