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_4027784
_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           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                108.910(6)
_cell_angle_beta                 92.790(6)
_cell_angle_gamma                95.513(6)
_cell_formula_units_Z            2
_cell_length_a                   12.2923(15)
_cell_length_b                   13.5731(18)
_cell_length_c                   17.213(2)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.56
_cell_measurement_theta_min      2.72
_cell_volume                     2694.6(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17852
_diffrn_reflns_theta_full        44.34
_diffrn_reflns_theta_max         44.34
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8929
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.516
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      2.533
_refine_ls_R_factor_all          0.2365
_refine_ls_R_factor_gt           0.1981
_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          0.5105
_refine_ls_wR_factor_ref         0.5513
_reflns_number_gt                2489
_reflns_number_total             3712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo302093t_si_003.cif
_cod_data_source_block           cu_120303d_0m
_cod_database_code               4027784