La@C72 having a non-IPR carbon cage.
Wakahara, Takatsugu; Nikawa, Hidefumi; Kikuchi, Takashi; Nakahodo, Tsukasa; Rahman, G M Aminur; Tsuchiya, Takahiro; Maeda, Yutaka; Akasaka, Takeshi; Yoza, Kenji; Horn, Ernst; Yamamoto, Kazunori; Mizorogi, Naomi; Slanina, Zdenek; Nagase, Shigeru; Journal of the American Chemical Society 128 (2006) 14228–14229; doi:10.1021/ja064751y

data_4101397
_publ_section_title
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 La@C72 having a non-IPR carbon cage.
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_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14228
_journal_page_last               14229
_journal_paper_doi               10.1021/ja064751y
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C79 H3 Cl2 La S2'
_chemical_formula_sum            'C79 H3 Cl2 La S2'
_chemical_formula_weight         1225.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.829(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.651(3)
_cell_length_b                   14.360(3)
_cell_length_c                   21.424(5)
_cell_measurement_reflns_used    42680
_cell_measurement_temperature    273
_cell_measurement_theta_max      87.09
_cell_measurement_theta_min      3.11
_cell_volume                     4059.7(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_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      273
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Sr K\a'
_diffrn_radiation_wavelength     0.68889
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45786
_diffrn_reflns_theta_full        43.54
_diffrn_reflns_theta_max         43.54
_diffrn_reflns_theta_min         1.91
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.8654
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.408
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         23182
_refine_ls_number_restraints     241
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+3.3208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                16941
_reflns_number_total             23182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064751ysi20060705_034919.cif
_cod_data_source_block           kek-lac72-0
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101397