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

data_1549697
_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         'C40 H27 F6 N5'
_chemical_formula_sum            'C40 H27 F6 N5'
_chemical_formula_weight         691.66
_chemical_name_common
1,14-bis(p-trifluoromethylphenyl)-5,10-diphenyltripyrrin
_chemical_name_systematic
1,14-bis(p-trifluoromethylphenyl)-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                87.297(14)
_cell_angle_beta                 73.304(15)
_cell_angle_gamma                82.748(17)
_cell_formula_units_Z            4
_cell_length_a                   13.025(3)
_cell_length_b                   14.1499(19)
_cell_length_c                   18.8806(19)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      28.6
_cell_volume                     3306.2(10)
_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 0.964
_diffrn_measured_fraction_theta_max 0.956
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43485
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.697
_diffrn_reflns_theta_min         6.741
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1424
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         11693
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.9390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9913
_reflns_number_total             11693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02739k2.cif
_cod_data_source_block           170418um
_cod_depositor_comments
;

2019-08-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C40 H27 F6 N5)'
_cod_original_formula_sum        'C80 H54 F12 N10'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1383.33
_cod_database_code               1549697
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              92947