(31 E,32 Z,71 E,72 Z)-4,8-Bis(3,5-dichlorophenyl)-14,33,53,73-tetrapropyl-11 H,32 H,51 H,72 H-1,5(2,5),3,7(5,2)-tetrapyrrola-2,6(2,5)-dithiophenacyclooctaphane
Ishimaru, Yoshihiro; Ikeda, Ryo; Fujihara, Takashi; IUCrData 8 (2023) x230766–; doi:10.1107/S2414314623007666

data_1569851
_publ_section_title
;
 (31 E,32 Z,71 E,72
 Z)-4,8-Bis(3,5-dichlorophenyl)-14,33,53,73-tetrapropyl-11 H,32 H,51 H,72
 H-1,5(2,5),3,7(5,2)-tetrapyrrola-2,6(2,5)-dithiophenacyclooctaphane
;
_journal_coeditor_code           XU4052
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230766
_journal_paper_doi               10.1107/S2414314623007666
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C50 H44 Cl4 N4 S2'
_chemical_formula_moiety         'C50 H44 Cl4 N4 S2'
_chemical_formula_sum            'C50 H44 Cl4 N4 S2'
_chemical_formula_weight         906.81
_chemical_name_systematic
(3^1^<i>E</i>,3^2^<i>Z</i>,7^1^<i>E</i>,7^2^<i>Z</i>)-4,8-Bis(3,5-dichlorophenyl)-1^4^,3^3^,5^3^,7^3^-tetrapropyl-1^1^<i>H</i>,3^2^<i>H</i>,5^1^<i>H</i>,7^2^<i>H</i>-1,5(2,5),3,7(5,2)-tetrapyrrola-2,6(2,5)-dithiophenacyclooctaphane
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                104.3680(10)
_cell_angle_beta                 91.4160(10)
_cell_angle_gamma                99.0300(10)
_cell_formula_units_Z            1
_cell_length_a                   8.5016(11)
_cell_length_b                   10.1996(16)
_cell_length_c                   13.4724(16)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.43
_cell_volume                     1115.2(3)
_computing_cell_refinement
;
SAINT (Bruker 2014)
;
_computing_data_collection
;
APEX2 (Bruker 2014)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>XCIF</i> (Bruker, 2014)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.564
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       Needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0409P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                3696
_reflns_number_total             4534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4052.cif
_cod_data_source_block           I
_cod_database_code               1569851
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              80143
_shelx_res_checksum              74725
_shelxl_version_number           2.014