A New Perylene Salt: Diperylenium(1+) Bis[quinoxaline-2,3-dithiolato(2 ‒)-<i>S</i>,<i>S</i>']cuprate(III)
Santos, Isabel C.; Ayllon, José A.; Henriques, Rui T.; Almeida, Manuel; Alcácer, Luís; Duarte, M. Teresa; Acta Crystallographica Section C 53 (1997) 1768–1770; doi:10.1107/S0108270197007919

data_2006805
_publ_section_title
;
 A New Perylene Salt: Diperylenium(1+) Bis[quinoxaline-2,3-dithiolato(2
 --)-<i>S</i>,<i>S</i>']cuprate(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1768
_journal_page_last               1770
_journal_paper_doi               10.1107/S0108270197007919
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C20 H12)2 [Cu (C8 H4 N2 S2)2]'
_chemical_formula_moiety         'C40 H24 +,C16 H8 Cu N4 S4 -'
_chemical_formula_structural     '(C20 H12)2 Cu(S2 N2 C8 H4)2'
_chemical_formula_sum            'C56 H32 Cu N4 S4'
_chemical_formula_weight         952.64
_chemical_name_systematic
;
diperylenium(1+)
bis[1,4-dihydro-2,3-quinoxalinedithionato(2)S,S^'^]cuprate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                95.374(8)
_cell_angle_beta                 105.384(8)
_cell_angle_gamma                92.095(9)
_cell_formula_units_Z            2
_cell_length_a                   11.1451(12)
_cell_length_b                   12.5674(8)
_cell_length_c                   15.5207(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2082.5(3)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 - Enraf Nonius'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1358
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10409
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9688
_exptl_absorpt_correction_type   'empirical via \y-scans'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.128
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.2108
_refine_ls_R_factor_obs          .0549
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0143P)^2^+3.8414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1470
_refine_ls_wR_factor_obs         .0861
_reflns_number_observed          4012
_reflns_number_total             10041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1309.cif
_cod_data_source_block           per
_cod_database_code               2006805