Putting a Terbium-Monometallic Cyanide Cluster into the C82 Fullerene Cage: TbCN@C2(5)-C82.
Liu, Fupin; Wang, Song; Guan, Jian; Wei, Tao; Zeng, Minxiang; Yang, Shangfeng; Inorganic chemistry 53 (2014) 5201–5205; doi:10.1021/ic500353k

data_4338284
_publ_section_title
;
 Putting a Terbium-Monometallic Cyanide Cluster into the C82 Fullerene
 Cage: TbCN@C2(5)-C82.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5201
_journal_page_last               5205
_journal_paper_doi               10.1021/ic500353k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
Tb CN C82, Ni N4 C36 H44, 2 (C6 H6)
;
_chemical_formula_sum            'C131 H56 N5 Ni Tb'
_chemical_formula_weight         1917.44
_chemical_name_common            ;TbCN@C2(5)-C82/Ni(OEP)/2benzene;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.325(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3200(12)
_cell_length_b                   14.9752(9)
_cell_length_c                   19.8856(10)
_cell_measurement_reflns_used    2936
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.3100
_cell_measurement_theta_min      3.9710
_cell_volume                     7518.6(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15252
_diffrn_reflns_theta_full        71.30
_diffrn_reflns_theta_max         71.30
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    5.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     6656
_refine_ls_restrained_S_all      1.781
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+19.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.3119
_reflns_number_gt                4724
_reflns_number_total             7346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500353k_si_002.cif
_cod_data_source_block           tbc83ni
_cod_depositor_comments          'Adding full bibliography for 4338284.cif.'
_cod_database_code               4338284