5,20-Bis(α-oligothienyl)-substituted [26]hexaphyrins possessing electronic circuits strongly perturbed by meso-oligothienyl substituents
Mori, Hirotaka; Suzuki, Masaaki; Kim, Woojae; Lim, Jong Min; Kim, Dongho; Osuka, Atsuhiro; Chem. Sci. 6 (2015) 1696–; doi:10.1039/C4SC03394A

data_1518532
_publ_section_title
;
 5,20-Bis(\a-oligothienyl)-substituted [26]hexaphyrins possessing
 electronic circuits strongly perturbed by meso-oligothienyl substituents
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1696
_journal_paper_doi               10.1039/C4SC03394A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C86 H32 F20 N6 S8, C7 H16, 0.22(C7), 0.76(C Cl3), 0.5(O)'
_chemical_formula_sum            'C95.3 H48 Cl2.3 F20 N6 O0.5 S8'
_chemical_formula_weight         2003.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                105.000(14)
_cell_angle_beta                 92.92(2)
_cell_angle_gamma                107.23(3)
_cell_formula_units_Z            4
_cell_length_a                   17.2734(8)
_cell_length_b                   18.9028(5)
_cell_length_c                   30.1289(17)
_cell_measurement_reflns_used    6654
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      25.1
_cell_volume                     8989(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            99137
_diffrn_reflns_theta_full        62.50
_diffrn_reflns_theta_max         62.50
_diffrn_reflns_theta_min         6.54
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4053
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.109
_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     2705
_refine_ls_number_reflns         27782
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3444
_refine_ls_wR_factor_ref         0.3750
_reflns_number_gt                21104
_reflns_number_total             27782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc03394a2.cif
_cod_data_source_block           40512hm
_cod_depositor_comments
;
Adding full bibliography for 1518530--1518532.cif.

2019-07-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        8988.7(7)
_cod_original_formula_moiety
'2(C86 H32 F20 N6 S8), 2(C7 H16), 0.44(C7), 1.53(C Cl3), O'
_cod_original_formula_sum        'C190.61 H96 Cl4.60 F40 N12 O S16 '
_cod_original_formula_units_Z    2
_cod_original_formula_weight     4006.31
_cod_database_code               1518532