Double helices of dissymmetrical α,α'-disubstituted tripyrrins.
Fukuda, Yui; Akamatsu, Yuki; Umetani, Masataka; Kise, Koki; Kato, Kenichi; Osuka, Atsuhiro; Tanaka, Takayuki; Organic & biomolecular chemistry 21 (2023) 1158–1162; doi:10.1039/d2ob02125k

data_7159075
_publ_section_title
;
 Double helices of dissymmetrical &#x3b1;,&#x3b1;'-disubstituted
 tripyrrins.
;
_journal_issue                   6
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1158
_journal_page_last               1162
_journal_paper_doi               10.1039/d2ob02125k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety
'2(C48 H43 F6 N5), 0.5(C6 H14) ,C6 H14, 0.5(C6 H14)'
_chemical_formula_sum            'C108 H114 F12 N10'
_chemical_formula_weight         1780.09
_chemical_name_common            'asymetrically substituted tripyrrin'
_chemical_name_systematic
1-(3,5-di-tert-butyl)phenylamino-14-(3,5-bis(trifluoromethyl)phenylamino)tripyrrin
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.0093(6)
_cell_angle_beta                 104.2933(6)
_cell_angle_gamma                93.4445(6)
_cell_formula_units_Z            2
_cell_length_a                   14.72950(10)
_cell_length_b                   15.72690(10)
_cell_length_c                   22.3191(2)
_cell_measurement_reflns_used    46603
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      73.3430
_cell_measurement_theta_min      2.1820
_cell_volume                     4712.21(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 0.975
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62996
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.637
_diffrn_reflns_theta_min         2.168
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1880
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         18138
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0672P)^2^+2.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16871
_reflns_number_total             18138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob02125k2.cif
_cod_data_source_block           200224umetani
_cod_depositor_comments
'Adding full bibliography for 7159075--7159076.cif.'
_cod_original_cell_volume        4712.20(6)
_cod_database_code               7159075
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17736