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_7216579
_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, 2(C24 H18), C6 H5 Cl'
_chemical_formula_sum            'C114 H41 Cl'
_chemical_formula_weight         1445.92
_chemical_name_systematic
; 
[60]fullerene 1,3,5-triphenylbenzene chlorobenzene clathrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.17(4)
_cell_angle_beta                 91.06(5)
_cell_angle_gamma                111.42(3)
_cell_formula_units_Z            1
_cell_length_a                   10.089(6)
_cell_length_b                   12.709(5)
_cell_length_c                   13.642(5)
_cell_measurement_temperature    110(1)
_cell_volume                     1627.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  '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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14107
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'black '
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                6297
_reflns_number_total             9328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209875j.txt
_cod_data_source_block           tri1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1627.3(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216579