Crystallographic determination of Lu@<i>C</i><sub>2v</sub>(9)-C<sub>82</sub>: electronic configuration and encapsulation energy-driven formation preference.
Zhang, Rui; Yu, Pengwei; Li, Mengyang; Tan, Xiaoxue; Hu, Zhicong; Shen, Wangqiang; Bao, Lipiao; Lu, Xing; Chemical communications (Cambridge, England) 62 (2026) 2991–2994; doi:10.1039/d5cc07103h

data_7135545
_publ_section_title
;
 Crystallographic determination of
 Lu@<i>C</i><sub>2v</sub>(9)-C<sub>82</sub>: electronic configuration and
 encapsulation energy-driven formation preference.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2991
_journal_page_last               2994
_journal_paper_doi               10.1039/d5cc07103h
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C130 H56 Lu N4 Ni'
_chemical_formula_weight         1907.46
_chemical_name_common            'Lu@C2v(9)-C82 Ni(OEP)'
_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-2018/3
_audit_update_record
;
2025-12-03 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.756(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2393(18)
_cell_length_b                   15.1444(11)
_cell_length_c                   19.8378(14)
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2500
_cell_measurement_theta_min      2.618
_cell_volume                     7556.6(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD MX-300'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6125
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48536
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        21.562
_diffrn_reflns_theta_max         21.678
_diffrn_reflns_theta_min         0.888
_diffrn_source                   'SSRF, Beamline B17B1'
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.162
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     1125
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0862
_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^)+(0.1411P)^2^+53.6796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6472
_reflns_number_total             7169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc07103h2.cif
_cod_data_source_block           LuC82
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7135545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              11361
_shelx_hkl_checksum              83109