Solid state organisation of C60 by inclusion crystallisation with triptycenes†
Marc Veen, E.; Feringa, Ben L.; Postma, Peter M.; Jonkman, Harry T.; Spek, Anthony L.; Chemical Communications  (1999) 1709–; doi:10.1039/a904457d

data_7110614
_publ_section_title
;
 Solid state organisation of C60 by inclusion crystallisation with
 triptycenes&#x2020;
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1709
_journal_paper_doi               10.1039/a904457d
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C60, 2(C20 H14), 2(C8 H10)'
_chemical_formula_sum            'C116 H48'
_chemical_formula_weight         1441.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.882(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.767(2)
_cell_length_b                   9.9958(10)
_cell_length_c                   17.661(2)
_cell_measurement_temperature    150
_cell_volume                     3281.6(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius CAD4T'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1500
_diffrn_reflns_av_sigmaI/netI    0.2289
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11766
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         5988
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[^2^(FO^2^)+(0.0857P)^2^] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2611
_reflns_number_gt                2080
_reflns_number_total             5988
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            904457dsup1.cif
_cod_data_source_block           s1269b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7110614