Crystal structure of the 4~+~2 cycloadduct of photooxidized anthracene and C~60~ fullerene
Bortel, Gábor; Kováts, Éva; Oszlányi, Gábor; Pekker, Sándor; Acta Crystallographica Section E 70 (2014) 444–446; doi:10.1107/S1600536814019643

data_2240155
_publ_section_title
;
 Crystal structure of the 4~+~2 cycloadduct of photooxidized anthracene
 and C~60~ fullerene
;
_journal_coeditor_code           ZP2014
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              444
_journal_page_last               446
_journal_paper_doi               10.1107/S1600536814019643
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C74 H10 O2, 0.1(C S2)'
_chemical_formula_moiety         'C74 H10 O2, C0.1 S0.21'
_chemical_formula_sum            'C74.1 H10 O2 S0.21'
_chemical_formula_weight         938.68
_chemical_name_systematic
'5,6-[(1<i>R</i>,10<i>S</i>)-2,9-Dioxatricyclo[8.6.0^3,8^.0^11,16^]hexadecane-1,10-diyl]-(C~60~--I~h~)[5,6]fullerene methanedithione 0.1-solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.66570(13)
_cell_length_b                   22.66570(13)
_cell_length_c                   14.24938(11)
_cell_measurement_reflns_used    18450
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4780
_cell_measurement_theta_min      3.6550
_cell_volume                     7320.39(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.5908
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35247
_diffrn_reflns_theta_full        66.968
_diffrn_reflns_theta_max         72.616
_diffrn_reflns_theta_min         3.664
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3791
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+7.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                6473
_reflns_number_total             7171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zp2014sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        7320.40(10)
_cod_original_formula_sum        'C74.10 H10 O2 S0.21'
_cod_database_code               2240155
_shelx_hkl_checksum              94521
_shelx_res_checksum              2944
_shelxl_version_number           2.014