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_7120403
_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         'C88 H48'
_chemical_formula_sum            'C88 H48'
_chemical_formula_weight         1105.26
_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_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                90
_cell_angle_beta                 90.938(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3329(13)
_cell_length_b                   15.9912(8)
_cell_length_c                   21.1165(13)
_cell_measurement_reflns_used    32146
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      67.85
_cell_measurement_theta_min      3.07
_cell_volume                     6527.4(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      ' 657 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47226
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.644
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00120(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5415
_reflns_number_total             11551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03709k2.cif
_cod_data_source_block           pycorpre
_cod_database_code               7120403
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.981