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

data_1549692
_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(C42 H25 F12 N5), C H2 Cl'
_chemical_formula_sum            'C85 H52 Cl2 F24 N10'
_chemical_formula_weight         1740.29
_chemical_name_common
1,14-bis(m-bis(trifluoromethyl)phenyl)-5,10-diphenyltripyrrin
_chemical_name_systematic
1,14-bis(m-bis(trifluoromethyl)phenyl)-5,10-diphenyltripyrrin
_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-2014/7
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                88.275(2)
_cell_angle_beta                 83.194(2)
_cell_angle_gamma                84.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9577(2)
_cell_length_b                   14.3835(2)
_cell_length_c                   20.7824(5)
_cell_measurement_reflns_used    27249
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.6380
_cell_measurement_theta_min      2.1410
_cell_volume                     3830.41(12)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46609
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        62.996
_diffrn_reflns_theta_max         62.996
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1764
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.1391
_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^)+(0.1000P)^2^+115.0955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4020
_refine_ls_wR_factor_ref         0.4053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10226
_reflns_number_total             12042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02739k2.cif
_cod_data_source_block           180608umetani
_cod_database_code               1549692
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11870