An ambient stable core-substituted perylene bisimide dianion: isolation and single crystal structure analysis
Seifert, Sabine; Schmidt, David; Würthner, Frank; Chem. Sci. 6 (2015) 1663–; doi:10.1039/C4SC03671A

data_1518548
_publ_section_title
;
 An ambient stable core-substituted perylene bisimide dianion: isolation
 and single crystal structure analysis
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1663
_journal_paper_doi               10.1039/C4SC03671A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C42.88 H18.13 Cl4 F14 N6 Na2 O7, 0.12(C10 H24), 0.22(C3 H6 O)'
_chemical_formula_sum            'C44.71 H22.16 Cl4 F14 N6 Na2 O7.22'
_chemical_formula_weight         1212.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_SHELXS
_atom_sites_solution_secondary   fourier
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.946(2)
_cell_angle_beta                 106.327(2)
_cell_angle_gamma                115.228(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6741(9)
_cell_length_b                   15.8676(10)
_cell_length_c                   24.1918(15)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      3.42
_cell_volume                     4812.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Bruker-D8Quest_Kappa_CMOS_Photon100
_diffrn_measurement_method       omega_and_phi_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.782
_diffrn_reflns_theta_min         3.128
_diffrn_source                   ImuS-micro_source
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             2425
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         19566
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0749P)^2^+5.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16606
_reflns_number_total             19566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03671a2.cif
_cod_data_source_block           149_SS66
_cod_depositor_comments
;
         Adding full bibliography for 1518548.cif.

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C89.42 H44.52 Cl8 F28 N12 Na4 O14.44'
_cod_original_formula_weight         2425.53
_cod_original_formula_moiety
'C85.76 H36.26 Cl8 F28 N12 Na4 O14, 0.24(C10 H24), 0.44(C3 H6 O)'
_cod_original_formula_units_Z            2
_cod_database_code               1518548
_shelxl_version_number           2013-4
_shelx_res_checksum              56399
_shelx_hkl_checksum              34397