Ion-pairing assemblies based on π-extended dipyrrolylquinoxalines
Yamakado, Ryohei; Ishibashi, Haruna; Motoyoshi, Yukari; Yasuda, Nobuhiro; Maeda, Hiromitsu; Chemical Communications  (2018) –; doi:10.1039/C8CC08205G

data_7122687
_publ_section_title
;
 Ion-pairing assemblies based on \p-extended dipyrrolylquinoxalines
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08205G
_journal_year                    2018
_chemical_formula_moiety         '3(C28 H20 N4), 2(C7 H8) '
_chemical_formula_sum            'C98 H76 Cl0 N12'
_chemical_formula_weight         1421.71
_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
;
2018-10-05 deposited with the CCDC.
2018-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                72.109(15)
_cell_angle_beta                 85.164(15)
_cell_angle_gamma                66.730(15)
_cell_formula_units_Z            2
_cell_length_a                   13.7878(12)
_cell_length_b                   16.2197(8)
_cell_length_c                   19.920(2)
_cell_measurement_temperature    93(2)
_cell_volume                     3891.0(8)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51030
_diffrn_reflns_theta_full        68.37
_diffrn_reflns_theta_max         68.37
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         13851
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+1.4258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                10434
_reflns_number_total             13851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08205g2.cif
_cod_data_source_block           41105m3
_cod_original_cell_volume        3890.9(6)
_cod_database_code               7122687