Crystallographic evidence and spin activation for the Russian-doll-type metallofullerene Sc<sub>4</sub>C<sub>2</sub>@C<sub>80</sub>.
Nie, Mingzhe; Meng, Haibing; Zhao, Chong; Lu, Yuxi; Zhang, Jie; Feng, Lai; Wang, Chunru; Wang, Taishan; Chemical communications (Cambridge, England) 56 (2020) 10879–10882; doi:10.1039/d0cc04496b

data_7127021
_publ_section_title
;
 Crystallographic evidence and spin activation for the Russian-doll-type
 metallofullerene Sc<sub>4</sub>C<sub>2</sub>@C<sub>80</sub>.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10879
_journal_page_last               10882
_journal_paper_doi               10.1039/d0cc04496b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Sc4C2 C80, Ni N4 C36 H44, CS2'
_chemical_formula_sum            'C119 H44 N4 Ni S2 Sc4'
_chemical_formula_weight         1832.25
_chemical_name_common            Sc4C2@C80/NiOEP/CS2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                83.154(3)
_cell_angle_beta                 84.459(2)
_cell_angle_gamma                61.176(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5681(4)
_cell_length_b                   14.6511(5)
_cell_length_c                   19.9842(6)
_cell_measurement_reflns_used    18875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9990
_cell_measurement_theta_min      1.5930
_cell_volume                     3706.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        27.498
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.592
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.730
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         16934
_refine_ls_number_restraints     1605
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1993P)^2^+12.3015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3217
_refine_ls_wR_factor_ref         0.3366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14223
_reflns_number_total             16934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04496b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127021.cif.
;
_cod_database_code               7127021
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.900
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              55285
_shelx_hkl_checksum              74364
_shelx_fab_checksum              72869