Contorted Polycyclic Aromatic Hydrocarbons with Cove Regions and Zig-Zag Edges
Chen, Yulan; MarsZALEK, Tomasz; Fritz, Torsten; Baumgarten, Martin; Wagner, Manfred; Pisula, Wojciech; Chen, Long; Muellen, K.; Chem. Commun.  (2017) –; doi:10.1039/C7CC03709K

data_7120402
_publ_section_title
;
 Contorted Polycyclic Aromatic Hydrocarbons with Cove Regions and Zig-Zag
 Edges
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03709K
_journal_year                    2017
_chemical_formula_moiety         'C104 H80, 3(C7 H8)'
_chemical_formula_sum            'C125 H104'
_chemical_formula_weight         1606.09
_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_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-12 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.645(9)
_cell_angle_beta                 77.196(8)
_cell_angle_gamma                66.876(8)
_cell_formula_units_Z            4
_cell_length_a                   17.051(4)
_cell_length_b                   19.249(4)
_cell_length_c                   33.459(8)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.7097
_cell_measurement_theta_min      2.3154
_cell_volume                     9721(4)
_computing_cell_refinement       'APEX II suite'
_computing_data_collection       'APEX II suite'
_computing_data_reduction        'APEX II suite'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SMART APEX II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.1205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            243651
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.273
_diffrn_reflns_theta_min         0.632
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.770
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.290
_platon_squeeze_details
;
;
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2203
_refine_ls_number_reflns         47056
_refine_ls_number_restraints     2466
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.2402
_refine_ls_R_factor_gt           0.1008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1626P)^2^+3.9617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.3520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17695
_reflns_number_total             48252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03709k2.cif
_cod_data_source_block           tbupy
_cod_database_code               7120402
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.981