The Structure of Ba@C74
Andreas Reich; Martin Panthöfer; Hartwig Modrow; Ulrich Wedig; Martin Jansen; Journal of the American Chemical Society 126 (2004) 14428–14434; doi:10.1021/ja0401693

data_4113128
_publ_contact_author_address
;Max-Planck-Institute for Solid-State-Research
Heisenbergstr. 1
D-70569 Stuttgart
GERMANY
;
_publ_contact_author_email       Jansen@fkf.mpg.de
_publ_contact_author_fax         '+49 711 689 1502'
_publ_contact_author_name        'M. Jansen'
_publ_contact_author_phone       '+49 711 689 1500'
_publ_section_title
;
 The Structure of Ba@C74
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14428
_journal_page_last               14434
_journal_paper_doi               10.1021/ja0401693
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration unk
_chemical_compound_source        synthetic
_chemical_formula_moiety         'Ba@C74 [Co(OEP)] (C6H6)2'
_chemical_formula_sum            'C122 H56 Ba Co N4'
_chemical_formula_weight         1774.1
_chemical_name_common            Ba@C74
_chemical_name_systematic        'endohedral Barium fullerene [74]'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'Jana2000 Version : 31/10/2003'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.169(3)
_cell_length_b                   15.018(3)
_cell_length_c                   19.429(4)
_cell_measurement_temperature    100
_cell_volume                     7332(2)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Huber four circle / Bruker Smart 6000 CCD'
_diffrn_measurement_method
'\f scan, 0.3deg/fram, 20s/frame, \f = 0 - 360 deg'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.643
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18394
_diffrn_reflns_theta_full        17.02
_diffrn_reflns_theta_max         17.02
_diffrn_reflns_theta_min         0.95
_diffrn_source                   accelerator
_diffrn_source_type              synchroton
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.6067(5)
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.70
_refine_diff_density_min         -3.15
_refine_ls_extinction_coef       0
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.93
_refine_ls_goodness_of_fit_ref   2.44
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     97
_refine_ls_number_reflns         18394
_refine_ls_R_factor_all          0.2650
_refine_ls_R_factor_gt           0.1309
_refine_ls_shift/su_max          0.1480
_refine_ls_shift/su_mean         0.0212
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1862
_reflns_number_gt                7590
_reflns_number_total             18394
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja0401693.cif
_cod_data_source_block           (I)
_cod_original_formula_sum        'C122 H56 Ba1 Co1 N4'
_cod_database_code               4113128