Element-selective charge density visualization of endohedral metallofullerenes using synchrotron X-ray multi-wavelength anomalous powder diffraction data
Maki, Sachiko; Nishibori, Eiji; Kawaguchi, Daisuke; Sakata, Makoto; Takata, Masaki; Inoue, Takashi; Shinohara, Hisanori; Journal of Applied Crystallography 46 (2013) 649–655; doi:10.1107/S002188981300592X

data_2300383
_publ_section_title
;
 Element-selective charge density visualization of endohedral
 metallofullerenes using synchrotron X-ray multi-wavelength anomalous
 powder diffraction data
;
_journal_coeditor_code           he5595
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              649
_journal_page_last               655
_journal_paper_doi               10.1107/S002188981300592X
_journal_volume                  46
_journal_year                    2013
_chemical_formula_moiety         'Y1 C82,C7 H8'
_chemical_formula_structural     Y@C82,C7H8
_chemical_formula_sum            'C356 H32 Y4'
_chemical_formula_weight         4663.792
_chemical_name_common            yttrium_mono_metallofullerene
_chemical_name_systematic
;
Endohedral metallofullerene
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            1
_cell_length_a                   11.22205(6)
_cell_length_b                   34.8174(2)
_cell_length_c                   11.22569(7)
_cell_measurement_temperature    300
_cell_volume                     4386.13(4)
_computing_cell_refinement       'SP (Nishibori et al., 2007)'
_computing_molecular_graphics    'PyMOL (DeLano, 2002)'
_computing_structure_refinement  'SP (Nishibori et al., 2007)'
_computing_structure_solution    'GAIA (Nishibori et al., 2007)'
_diffrn_ambient_temperature      300
_diffrn_detector                 'Imaging Plate'
_diffrn_detector_type            'FUJIFILM BAS-MS2040'
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73330
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_absorpt_coefficient_mu    0.325
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2324
_pd_char_colour                  black
_pd_instr_location
;
;
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        75.080
_pd_meas_2theta_range_min        0.010
_pd_meas_number_of_points        7508
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        32.50
_pd_proc_2theta_range_min        3.00
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'split Pearson VII'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.044
_pd_proc_ls_prof_wR_factor       0.015
_pd_proc_wavelength              0.73330
_pd_spec_mounting                ' capillary '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3
_pd_spec_size_equat              0.4
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_restraints     348
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            he5595.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4386.13(7)
_cod_database_code               2300383