Functionalized Coronenes: Synthesis, Solid Structure, and Properties
Di Wu; Hua Zhang; Jinhua Liang; Haojie Ge; Chunyan Chi; Jishan Wu; Sheng Hua Liu; Jun Yin; Journal of Organic Chemistry 77 (2012) 11319–11324; doi:10.1021/jo302093t

data_4027785
_publ_section_title
;
 Functionalized Coronenes: Synthesis, Solid Structure, and Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              11319
_journal_page_last               11324
_journal_paper_doi               10.1021/jo302093t
_journal_volume                  77
_journal_year                    2012
_chemical_formula_sum            'C66 H72 O6'
_chemical_formula_weight         961.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.264(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.257(5)
_cell_length_b                   34.153(9)
_cell_length_c                   18.252(5)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.96
_cell_measurement_theta_min      2.28
_cell_volume                     11773(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19685
_diffrn_reflns_theta_full        18.02
_diffrn_reflns_theta_max         18.02
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.9892
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.733
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.1341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3717
_refine_ls_wR_factor_ref         0.4108
_reflns_number_gt                2677
_reflns_number_total             4037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302093t_si_004.cif
_cod_data_source_block           mo_wd_3_0m
_cod_database_code               4027785