Lu<sub>2</sub>@C<sub>2n</sub> (2n = 82, 84, 86): Crystallographic Evidence of Direct Lu-Lu Bonding between Two Divalent Lutetium Ions Inside Fullerene Cages.
Shen, Wangqiang; Bao, Lipiao; Wu, Yongbo; Pan, Changwang; Zhao, Shasha; Fang, Hongyun; Xie, Yunpeng; Jin, Peng; Peng, Ping; Li, Fang-Fang; Lu, Xing; Journal of the American Chemical Society 139 (2017) 9979–9984; doi:10.1021/jacs.7b04421

data_4131343
_publ_section_title
;
 Lu<sub>2</sub>@C<sub>2n</sub> (2n = 82, 84, 86): Crystallographic
 Evidence of Direct Lu-Lu Bonding between Two Divalent Lutetium Ions
 Inside Fullerene Cages.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9979
_journal_page_last               9984
_journal_paper_doi               10.1021/jacs.7b04421
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C82 Lu2, C36 H44 N4 Ni,0.84(C H Cl3),1.16(C S2)'
_chemical_formula_sum            'C120 H44.83 Cl2.5 Lu2 N4 Ni S2.33'
_chemical_formula_weight         2114.51
_chemical_name_common            'Lu2@C3v-C82 Ni(OEP)'
_chemical_name_systematic        'Lu2@C3v-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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.4003(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2648(12)
_cell_length_b                   15.5167(7)
_cell_length_c                   19.4962(9)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.309
_cell_measurement_theta_min      2.065
_cell_volume                     7620.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            54757
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.431
_diffrn_reflns_theta_min         2.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       Block
_exptl_crystal_F_000             4171
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.568
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3448
_refine_ls_wR_factor_ref         0.3742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5330
_reflns_number_total             7294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04421_si_002.cif
_cod_data_source_block           Lu2@C3v-C82
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C120 H44.83 Cl2.50 Lu2 N4 Ni S2.33'
_cod_database_code               4131343
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.702
_shelx_estimated_absorpt_t_max   0.738
_shelx_res_checksum              77031
_shelx_hkl_checksum              74416