Entrapping a Group-VB Transition Metal, Vanadium, within an Endohedral Metallofullerene: VxSc3-xN@Ih-C80 (x = 1, 2).
Wei, Tao; Wang, Song; Lu, Xing; Tan, Yuanzhi; Huang, Jing; Liu, Fupin; Li, Qunxiang; Xie, Suyuan; Yang, Shangfeng; Journal of the American Chemical Society 138 (2016) 207–214; doi:10.1021/jacs.5b10115

data_4124770
_publ_section_title
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 Entrapping a Group-VB Transition Metal, Vanadium, within an Endohedral
 Metallofullerene: VxSc3-xN@Ih-C80 (x = 1, 2).
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_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              207
_journal_page_last               214
_journal_paper_doi               10.1021/jacs.5b10115
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C126.5 H54.5 Cl N4 Ni Sc2 V'
_chemical_formula_weight         1865.26
_chemical_name_common            VSc2N@Ih(7)-C80/Ni(OEP)/1.67C6H6/0.33CHCl3
_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'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.233(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.273(5)
_cell_length_b                   15.103(5)
_cell_length_c                   19.695(5)
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      69.4467
_cell_measurement_theta_min      3.4110
_cell_volume                     7486(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      121(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.592
_diffrn_reflns_theta_min         1.572
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             3806
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.834
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         7195
_refine_ls_number_restraints     2838
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.2980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             7195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b10115_si_002.cif
_cod_data_source_block           sc2vnc80
_cod_depositor_comments
'Adding full bibliography for 4124770--4124771.cif.'
_cod_original_formula_sum        'C126.50 H54.50 Cl N4 Ni Sc2 V'
_cod_database_code               4124770
_shelx_shelxl_version_number     2014/7
_exptl_absorpt_special_details
;
?
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_shelx_res_checksum              24209
_shelx_hkl_checksum              87816