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_7123832
_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         'C132 H120 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C134 H124 Cl4 O12'
_chemical_formula_weight         2068.12
_chemical_name_common            CP6
_chemical_name_systematic        CP6
_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-2014/7
_audit_update_record
;
2019-04-17 deposited with the CCDC.    2019-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.956(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.716(4)
_cell_length_b                   15.758(4)
_cell_length_c                   18.963(5)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    90
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.32
_cell_volume                     5187(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1190
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.799
_diffrn_reflns_theta_min         1.735
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             2184
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         9962
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.0793
_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^)+(0.1000P)^2^+0.0637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4682
_reflns_number_total             9962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03123e2.cif
_cod_data_source_block           80625RK_0m
_cod_database_code               7123832
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              73516