Molecular complexes of fullerene C60 with aromatic hydrocarbons containing flexible phenyl substituents
Litvinov, A. L.; Konarev, D. V.; Kovalevsky, A. Yu.; Neretin, I. S.; Slovokhotov, Yu. L.; Coppens, P.; Lyubovskaya, R. N.; CrystEngComm 4 (2002) 618–; doi:10.1039/b209875j

data_7216578
_publ_section_title
;
 Molecular complexes of fullerene C60 with aromatic hydrocarbons
 containing flexible phenyl substituents
;
_journal_issue                   104
_journal_name_full               CrystEngComm
_journal_page_first              618
_journal_paper_doi               10.1039/b209875j
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C60, C24 H18'
_chemical_formula_sum            'C84 H18'
_chemical_formula_weight         1026.98
_chemical_name_common            'C60 TPB clathrate'
_chemical_name_systematic
; 
[60]fullerene triphenylbenzene clathrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.882(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.255(3)
_cell_length_b                   18.550(5)
_cell_length_c                   18.597(5)
_cell_measurement_temperature    110(1)
_cell_volume                     4326.6(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34969
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.932
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9718
_refine_ls_number_restraints     976
_refine_ls_restrained_S_all      1.208
_refine_ls_restrained_S_obs      1.732
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_obs          0.0812
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2195
_refine_ls_wR_factor_obs         0.1740
_reflns_number_observed          4881
_reflns_number_total             12580
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b209875j.txt
_cod_data_source_block           trif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4326.6(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216578