The 1:1 charge-transfer complex dibenzotetrathiafulvalene–pyromellitic dianhydride (DBTTF–PMDA)
Payne, Margaret E.; Goetz, Katelyn P.; Day, Cynthia S.; Jurchescu, Oana D.; Acta Crystallographica Section E 70 (2014) o844–o845; doi:10.1107/S1600536814013324

data_2239724
_publ_section_title
;
 The 1:1 charge-transfer complex dibenzotetrathiafulvalene--pyromellitic
 dianhydride (DBTTF--PMDA)
;
_journal_coeditor_code           PK2526
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o844
_journal_page_last               o845
_journal_paper_doi               10.1107/S1600536814013324
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C10 H2 O6, C14 H8 S4'
_chemical_formula_moiety         'C10 H2 O6, C14 H8 S4'
_chemical_formula_sum            'C24 H10 O6 S4'
_chemical_formula_weight         522.56
_chemical_name_common
'Dibenzotetrathiafulvalene--pyromellitic dianhydride; DBTTF--PMDA'
_chemical_name_systematic
;
Dibenzotetrathiafulvalene--pyromellitic dianhydride (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                70.0510(10)
_cell_angle_beta                 68.7120(10)
_cell_angle_gamma                70.1360(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2292(4)
_cell_length_b                   8.9572(5)
_cell_length_c                   9.5224(5)
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      31.27
_cell_measurement_theta_min      3.48
_cell_volume                     523.39(5)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXLS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10004
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         3.483
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2012)
;
_exptl_crystal_colour            green-gold
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0529P)^2^+0.1150P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                2668
_reflns_number_total             3023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2526sup1.cif
_cod_data_source_block           I
_cod_database_code               2239724
_cod_database_fobs_code          2239724
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              79544
_shelx_res_checksum              13284
_shelxl_version_number           20.13