Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins
Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro; Chemical Science  (2018) –; doi:10.1039/C8SC02739K

data_1549698
_publ_section_title
;
 Conjugated double helices via self-dimerization of
 \a,\a&#x2019;-Dianilinotripyrrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC02739K
_journal_year                    2018
_chemical_formula_moiety         '2(C38 H29 N5), 0.497(C6), C H Cl3'
_chemical_formula_sum            'C79.98 H59 Cl3 N10'
_chemical_formula_weight         1266.48
_chemical_name_common            1,14-dianilino-5,10-diphenyltripyrrin
_chemical_name_systematic        1,14-dianilino-5,10-diphenyltripyrrin
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   50.519(7)
_cell_length_b                   50.519(7)
_cell_length_c                   13.4259(19)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      31.3
_cell_volume                     29675(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42863
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.446
_diffrn_reflns_theta_min         6.527
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       Prism
_exptl_crystal_F_000             11878
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         12006
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0738
_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^)+(0.1190P)^2^+106.2428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7689
_reflns_number_total             12006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02739k2.cif
_cod_data_source_block           160624um
_cod_original_cell_volume        29674(9)
_cod_database_code               1549698
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              4883