Orientational disorder as a function of temperature in the clathrate structure of hydroquinone and C~60~
Blanc, Eric; Restori, Renzo; Schwarzenbach, Dieter; Bürgi, Hans-Beat; Förtsch, Marcel; Venugopalan, Paloth; Ermer, Otto; Acta Crystallographica Section B 56 (2000) 1003–1010; doi:10.1107/S0108768100007564

data_2102163
_publ_section_title
;
 Orientational disorder as a function of temperature in the clathrate
 structure of hydroquinone and C~60~
;
_journal_coeditor_code           BK0080
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1003
_journal_page_last               1010
_journal_paper_doi               10.1107/S0108768100007564
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '(C6 H6 O2)3,C60'
_chemical_formula_sum            'C78 H18 O6'
_chemical_formula_weight         1050.996
_chemical_name_common            'tris-hydroquinone fullerene'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   16.212(2)
_cell_length_b                   16.212(2)
_cell_length_c                   13.873(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    373
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      8.7
_cell_volume                     3157.7(7)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        'local software'
_computing_molecular_graphics
; ATOMS, Dowty (1993), Shape Software. 521 Hidden Valley Road, 
Kingsport TN 37663, USA.
;
_computing_structure_refinement  'local software, adaptation of LSLS'
_computing_structure_solution    'trial and error'
_diffrn_ambient_temperature      373
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710769
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3607
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        10.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1048
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_brown-red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef
;
;
_refine_ls_extinction_expression 'Becker & Coppens (1974)'
_refine_ls_extinction_method     'Becker & Coppens (1974)'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      6.133
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                702
_reflns_number_total             1136
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bk0080.cif
_cod_data_source_block           373K
_cod_original_cell_volume        3157.7(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2102163