Molecular Location Sensing Approach by Anisotropic Magnetism of an Endohedral Metallofullerene.
Takano, Yuta; Tashita, Ryo; Suzuki, Mitsuaki; Nagase, Shigeru; Imahori, Hiroshi; Akasaka, Takeshi; Journal of the American Chemical Society 138 (2016) 8000–8006; doi:10.1021/jacs.6b04037

data_4130484
_publ_section_title
;
 Molecular Location Sensing Approach by Anisotropic Magnetism of an
 Endohedral Metallofullerene.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8000
_journal_page_last               8006
_journal_paper_doi               10.1021/jacs.6b04037
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'Ce C91 H11, C S2'
_chemical_formula_sum            'C92 H11 Ce S2'
_chemical_formula_weight         1320.25
_chemical_name_common            Ce@C82-CH2(C6H3Me2)-1d/CS2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9653(6)
_cell_length_b                   15.2285(4)
_cell_length_c                   14.6886(4)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.39
_cell_volume                     4689.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'BruKer SAINT'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita, et al., 2009)'
_computing_publication_material  'Yadokari-XG 2009 (Wakita, et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.693
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.4402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.870
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     859
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0986
_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^)+(0.1270P)^2^+12.6028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4446
_reflns_number_total             5361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b04037_si_002.cif
_cod_data_source_block           rt1
_cod_database_code               4130484
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              96776
_shelx_hkl_checksum              87075