Single- and double-helices of α,α'-dibenzylaminotripyrrin: solution and solid state studies.
Ueta, Kento; Umetani, Masataka; Osuka, Atsuhiro; Pantoş, G Dan; Tanaka, Takayuki; Chemical communications (Cambridge, England) 57 (2021) 2617–2620; doi:10.1039/d1cc00208b

data_7127894
_publ_section_title
;
 Single- and double-helices of \a,\a'-dibenzylaminotripyrrin: solution and
 solid state studies.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2617
_journal_page_last               2620
_journal_paper_doi               10.1039/d1cc00208b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C42 H31 F6 N5)'
_chemical_formula_sum            'C84 H62 F12 N10'
_chemical_formula_weight         1439.43
_chemical_name_systematic
5,10-bis(p-trifluoromethylphenyl)-1,14-dibenzylaminotripyrrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0551(4)
_cell_length_b                   17.8120(2)
_cell_length_c                   28.6373(4)
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_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.7690
_cell_measurement_theta_min      2.9150
_cell_volume                     13848.6(3)
_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 0.989
_diffrn_measured_fraction_theta_max 0.964
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48086
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.262
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13421
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0858P)^2^+11.7937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10368
_reflns_number_total             13421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00208b2.cif
_cod_data_source_block           190422ueta
_cod_depositor_comments          'Adding full bibliography for 7127894.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127894
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54005
_shelx_hkl_checksum              63462