An order‒disorder phase transition in the structure of C~60~·4benzene
Olmstead, Marilyn M.; Balch, Alan L.; Lee, Hon Man; Acta Crystallographica Section B 68 (2012) 66–70; doi:10.1107/S0108768111046593

data_2105066
_publ_section_title
;
 An order--disorder phase transition in the structure of
 C~60~&#x00B7;4benzene
;
_journal_coeditor_code           RY5039
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              66
_journal_page_last               70
_journal_paper_doi               10.1107/S0108768111046593
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C60, 4(C6 H6)'
_chemical_formula_sum            'C84 H24'
_chemical_formula_weight         1033.03
_chemical_name_common            C60^.^4benzene
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                65.371(7)
_cell_angle_beta                 88.254(5)
_cell_angle_gamma                74.912(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9217(13)
_cell_length_b                   15.044(2)
_cell_length_c                   34.807(4)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.5
_cell_volume                     4541.9(10)
_computing_cell_refinement       'SMART 5.054 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.35 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            60046
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         0.65
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.980
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.24
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_refine_ls_number_parameters     1561
_refine_ls_number_reflns         26819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0761P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           II
_cod_original_cell_volume        4541.8(10)
_cod_database_code               2105066
_cod_database_fobs_code          2105066