Torsional chirality generation based on cyclic oligomers constructed from an odd number of pyrenes
Kurosaki, Ryo; Suzuki, Mitsuhara; Hayashi, Hironobu; FUJIKI, Michiya; Aratani, Naoki; Yamada, Hiroko; Chemical Communications  (2019) –; doi:10.1039/C9CC03123E

data_7123831
_publ_section_title
;
 Torsional chirality generation based on cyclic oligomers constructed from
 an odd number of pyrenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03123E
_journal_year                    2019
_chemical_formula_moiety
'C80 H80 O8, 1.4(C H2 Cl2), 0.2(C Cl2), 0.4(O)'
_chemical_formula_sum            'C89.6 H82.8 Cl3.2 O8.4'
_chemical_formula_weight         1407.39
_chemical_name_common            CP4
_chemical_name_systematic        CP4
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-17 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.690(3)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   21.774(4)
_cell_length_b                   45.367(8)
_cell_length_c                   36.900(6)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    90
_cell_measurement_theta_max      16.38
_cell_measurement_theta_min      2.31
_cell_volume                     36410(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2403
_diffrn_reflns_av_unetI/netI     0.2404
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            131659
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        21.000
_diffrn_reflns_theta_max         21.000
_diffrn_reflns_theta_min         1.193
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             14840
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4560
_refine_ls_number_reflns         38869
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2586
_refine_ls_R_factor_gt           0.1233
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1568P)^2^+256.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2911
_refine_ls_wR_factor_ref         0.4012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16141
_reflns_number_total             38869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03123e2.cif
_cod_data_source_block           80913RK_0m
_cod_original_cell_volume        36411(11)
_cod_original_formula_sum        'C89.60 H82.80 Cl3.20 O8.40'
_cod_database_code               7123831
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              16797