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_7110615
_publ_section_title
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 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, C19 H13 N'
_chemical_formula_sum            'C79 H13 N'
_chemical_formula_weight         975.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.4643(11)
_cell_length_b                   13.4643(11)
_cell_length_c                   12.6983(9)
_cell_measurement_temperature    150
_cell_volume                     1993.6(3)
_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)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius CAD4-T'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6587
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         909
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[^2^(FO^2^)+(0.1351P)^2^+4.0391P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                711
_reflns_number_total             909
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            904457dsup1.cif
_cod_data_source_block           s1561a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_database_code               7110615