A Large Pyrene-Fused N-Heteroacene: Fifteen Aromatic Six-Membered Rings Annulated in One Row
wang, zilong; Gu, peiyang; Liu, Guangfeng; Yao, Hui-ying; Wu, Yi-Shi; Li, Yongxin; Ganguly, Rakesh; Zhu, Jia; Fu, Hongbing; zhang, qichun; Chem. Commun.  (2017) –; doi:10.1039/C7CC03898D

data_7120306
_publ_section_title
;
 A Large Pyrene-Fused N-Heteroacene: Fifteen Aromatic Six-Membered Rings
 Annulated in One Row
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03898D
_journal_year                    2017
_chemical_formula_sum            'C364 H450 N24 O10 Si20'
_chemical_formula_weight         5883.25
_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_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nlvjm
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-12 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                70.114(2)
_cell_angle_beta                 89.128(2)
_cell_angle_gamma                89.198(2)
_cell_formula_units_Z            1
_cell_length_a                   20.1652(5)
_cell_length_b                   21.0142(5)
_cell_length_c                   21.8327(6)
_cell_measurement_reflns_used    4715
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      65.20
_cell_measurement_theta_min      2.24
_cell_volume                     8698.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2658
_diffrn_reflns_av_unetI/netI     0.3148
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63252
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.729
_diffrn_reflns_theta_max         66.729
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_description       needle
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2447
_refine_ls_number_reflns         29982
_refine_ls_number_restraints     2269
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.2578
_refine_ls_R_factor_gt           0.1019
_refine_ls_shift/su_max          0.187
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.3240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10286
_reflns_number_total             29982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03898d2.cif
_cod_data_source_block           cu_zqc33s_0m_a
_cod_database_code               7120306
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              40079