Facile Bottom-Up Synthesis of Coronene-based 3-Fold Symmetrical and Highly Substituted Nanographenes from Simple Aromatics.
Zhang, Qiang; Peng, Hanqing; Zhang, Guishan; Lu, Qiongqiong; Chang, Jian; Dong, Yeye; Shi, Xianying; Wei, Junfa; Journal of the American Chemical Society 136 (2014) 5057–5064; doi:10.1021/ja413018f

data_4121613
_publ_section_title
;
 Facile Bottom-Up Synthesis of Coronene-based 3-Fold Symmetrical and
 Highly Substituted Nanographenes from Simple Aromatics.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5057
_journal_page_last               5064
_journal_paper_doi               10.1021/ja413018f
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C120 H167.69 O12'
_chemical_formula_sum            'C120 H167.69 O12'
_chemical_formula_weight         1802.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-06-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                88.113(5)
_cell_angle_beta                 73.225(6)
_cell_angle_gamma                66.912(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5229(7)
_cell_length_b                   14.2127(8)
_cell_length_c                   17.6666(12)
_cell_measurement_temperature    298(2)
_cell_volume                     2757.9(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18349
_diffrn_reflns_theta_full        66.0397
_diffrn_reflns_theta_max         66.04
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    0.527
_exptl_crystal_density_diffrn    1.0851
_exptl_crystal_F_000             986.5131
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.4546
_refine_diff_density_min         -0.3481
_refine_diff_density_rms         0.0497
_refine_ls_d_res_high            0.8436
_refine_ls_d_res_low             13.0199
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    227
_refine_ls_number_parameters     867
_refine_ls_number_reflns         9613
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0384
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1670P)^2^+0.4477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2686
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6734
_reflns_number_total             9613
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja413018f_si_004.cif
_cod_data_source_block           3t
_cod_database_code               4121613
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1(0.618697) H1a(0.618697) H1b(0.618697) C2(0.618697)
 H2a(0.618697) H2b(0.618697) C3(0.618697) H3a(0.618697) H3b(0.618697)
 C4(0.618697) H4a(0.618697) H4b(0.618697) C5(0.618697) H5a(0.618697)
 H5b(0.618697) C6(0.618697) H6a(0.618697) H6b(0.618697) H6c(0.618697)
 H8aa(0.584118) H8ab(0.584118) H8bc(0.415882) H8bd(0.415882) C9(0.584118)
 H9a(0.584118) H9b(0.584118) C10(0.584118) H10a(0.584118) H10b(0.584118)
 C11(0.584118) H11a(0.584118) H11b(0.584118) C12(0.584118) H12a(0.584118)
 H12b(0.584118) H12c(0.584118) H17a(0.844993) H17b(0.844993) H17(0.155007)
 C18(0.844993) H18a(0.844993) H18b(0.844993) H18c(0.844993) H19a(0.79503)
 H19b(0.79503) H19c(0.20497) H19d(0.20497) C20(0.79503) H20a(0.79503)
 H20b(0.79503) C21(0.79503) H21a(0.79503) H21b(0.79503) C22(0.79503)
 H22a(0.79503) H22b(0.79503) C23(0.79503) H23a(0.79503) H23b(0.79503)
 C24(0.79503) H24a(0.79503) H24b(0.79503) H24c(0.79503) C25(0.630237)
 H25a(0.630237) H25b(0.630237) C26(0.630237) H26a(0.630237) H26b(0.630237)
 C27(0.630237) H27a(0.630237) H27b(0.630237) C28(0.630237) H28a(0.630237)
 H28b(0.630237) C29(0.630237) H29a(0.630237) H29b(0.630237) C30(0.630237)
 H30a(0.630237) H30b(0.630237) H30c(0.630237) C31(0.763538) H31a(0.763538)
 H31b(0.763538) C32(0.763538) H32a(0.763538) H32b(0.763538) C33(0.763538)
 H33a(0.763538) H33b(0.763538) C34(0.763538) H34a(0.763538) H34b(0.763538)
 C35(0.763538) H35a(0.763538) H35b(0.763538) C36(0.763538) H36a(0.763538)
 H36b(0.763538) H36c(0.763538) C1'(0.381303) H1'a(0.381303) H1'b(0.381303)
 C2'(0.381303) H2'a(0.381303) H2'b(0.381303) C3'(0.381303) H3'a(0.381303)
 H3'b(0.381303) C4'(0.381303) H4'a(0.381303) H4'b(0.381303) C5'(0.381303)
 H5'a(0.381303) H5'b(0.381303) C6'(0.381303) H6'a(0.381303) H6'b(0.381303)
 H6'c(0.381303) C9'(0.415882) H9'a(0.415882) H9'b(0.415882) C10'(0.415882)
 H10c(0.415882) H10d(0.415882) C11'(0.415882) H11c(0.415882) H11d(0.415882)
 C12'(0.415882) H12d(0.415882) H12e(0.415882) H12f(0.415882) C18'(0.155007)
 H18d(0.155007) H18e(0.155007) H18f(0.155007) C20'(0.20497) H20c(0.20497)
 H20d(0.20497) C21'(0.20497) H21c(0.20497) H21d(0.20497) C22'(0.20497)
 H22c(0.20497) H22d(0.20497) C23'(0.20497) H23c(0.20497) H23d(0.20497)
 C24'(0.20497) H24d(0.20497) H24e(0.20497) H24f(0.20497) C25'(0.369763)
 H25c(0.369763) H25d(0.369763) C26'(0.369763) H26c(0.369763) H26d(0.369763)
 C27'(0.369763) H27c(0.369763) H27d(0.369763) C28'(0.369763) H28c(0.369763)
 H28d(0.369763) C29'(0.369763) H29c(0.369763) H29d(0.369763) C30'(0.369763)
 H30d(0.369763) H30e(0.369763) H30f(0.369763) C31'(0.236462) H31c(0.236462)
 H31d(0.236462) C32'(0.236462) H32c(0.236462) H32d(0.236462) C33'(0.236462)
 H33c(0.236462) H33d(0.236462) C34'(0.236462) H34c(0.236462) H34d(0.236462)
 C35'(0.236462) H35c(0.236462) H35d(0.236462) C36'(0.236462) H36d(0.236462)
 H36e(0.236462) H36f(0.236462)
;