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_4023864
_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_sum            'C179 H43 Cl2.5 S6'
_chemical_formula_weight         2474.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.987(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.171(4)
_cell_length_b                   18.745(3)
_cell_length_c                   25.119(4)
_cell_measurement_reflns_used    40014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.8584
_cell_measurement_theta_min      2.1519
_cell_volume                     9963(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42985
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9181
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             5022
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1703
_refine_ls_number_reflns         20556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1556
_refine_ls_R_factor_gt           0.1218
_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^)+(0.0649P)^2^+34.7439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2606
_reflns_number_gt                15061
_reflns_number_total             20556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo801782z_si_003.cif
_cod_data_source_block           10C60_2.5chlorobenzene
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C179 H43 Cl2.50 S6'
_cod_database_code               4023864