A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Turner, Scott S.; Crystals 2 (2012) 182–192; doi:10.3390/cryst2020182

data_1508381
_publ_section_title
;
 A New BEDT-TTF-Based Organic Charge Transfer Salt with a New Anionic
 Strong Acceptor, N,N'-Disulfo-1,4-benzoquinonediimine
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              182
_journal_page_last               192
_journal_paper_doi               10.3390/cryst2020182
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '4(C10 H8 S8), C6 H4 N2 O6 S2, 3(H2 O)'
_chemical_formula_sum            'C46 H42 N2 O9 S34'
_chemical_formula_weight         1856.89
_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
_cell_angle_alpha                74.29(3)
_cell_angle_beta                 82.16(4)
_cell_angle_gamma                80.36(3)
_cell_formula_units_Z            1
_cell_length_a                   6.742(3)
_cell_length_b                   15.518(7)
_cell_length_c                   18.034(7)
_cell_measurement_reflns_used    4124
_cell_measurement_temperature    294
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      1.38
_cell_volume                     1782.4(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13528
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             948.00
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1552
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.0001543
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 -0.212 -6.65 -2.39 -2.89 -1.09 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                3650
_reflns_number_total             7764
_reflns_threshold_expression     F^2^>2.5\s(F^2^)
_cod_data_source_file
C46H42N2O9S34_P-1_crystals-02-00182-s002DC125.cif
_cod_data_source_block           V111022a_chateigner_1508381
_cod_original_cell_volume        1782.2(14)
_cod_database_code               1508381