C~3v~Symmetrical Tribenzotriquinacenes as Hosts for C~60~ and C~70~ in Solution and in the Solid State
Paris E. Georghiou; Louise N. Dawe; Huu-Anh Tran; Jörg Struübe; Beate Neumann; Hans-Georg Stammler; Dietmar Kuck; Journal of Organic Chemistry 73 (2008) 9040–9047; doi:10.1021/jo801782z

data_4023863
_publ_contact_author_address
;
Department of Chemistry
Department of Chemistry
Memorial University
St. John's, NL
A1B 3X7
;
_publ_contact_author_email       parisg@mun.ca
_publ_contact_author_fax         '(709) 737-3702'
_publ_contact_author_name        'Paris Georghiou'
_publ_contact_author_phone       '(709) 737-8517 '
_publ_section_title
;
 C~3v~Symmetrical Tribenzotriquinacenes as Hosts for
 C~60~ and C~70~ in Solution and in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9040
_journal_page_last               9047
_journal_paper_doi               10.1021/jo801782z
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C44 H30 S6, 2(C H Cl3)'
_chemical_formula_sum            'C46 H32 Cl6 S6'
_chemical_formula_weight         989.78
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.3784(9)
_cell_angle_beta                 67.5715(12)
_cell_angle_gamma                72.2295(11)
_cell_formula_units_Z            2
_cell_length_a                   12.1723(2)
_cell_length_b                   13.0295(3)
_cell_length_c                   15.6452(3)
_cell_measurement_reflns_used    27588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2157.96(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD '
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49438
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+1.4460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                7774
_reflns_number_total             9873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801782z_si_002.cif
_cod_data_source_block           compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4023863