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_4121612
_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         '1.5(C6 H3 Cl3), C30 H24 O6'
_chemical_formula_sum            'C39 H28.5 Cl4.5 O6'
_chemical_formula_weight         752.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2013-06-28
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.524(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6060(3)
_cell_length_b                   17.7693(4)
_cell_length_c                   18.5377(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3492.40(16)
_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 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12715
_diffrn_reflns_theta_full        66.0272
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    3.829
_exptl_crystal_density_diffrn    1.4314
_exptl_crystal_F_000             1558.8201
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.2131
_refine_diff_density_min         -0.8580
_refine_diff_density_rms         0.0870
_refine_ls_d_res_high            0.8437
_refine_ls_d_res_low             12.8257
_refine_ls_goodness_of_fit_ref   1.0520
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0520
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1467P)^2^+4.7753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2642
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -10
_reflns_number_gt                4718
_reflns_number_total             6074
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja413018f_si_003.cif
_cod_data_source_block           w
_cod_database_code               4121612
_olex2_refinement_description
;
1. Others
 Fixed Sof: Cl4(0.8) Cl5(0.7) H1(0.2) H35(0.3)
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