New BEDT-TTF Radical Cation Salt with Mixed Anions: α'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6
Kubo, Kazuya; Yamashita, Masahiro; Crystals 2 (2012) 284–293; doi:10.3390/cryst2020284

data_1508382
_publ_section_title
;
 New BEDT-TTF Radical Cation Salt with Mixed Anions:
 \a'-[BEDT-TTF]2[CuBr2]0.4[CuCl2]0.6
;
_journal_coden_ASTM              CRYSBC
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              284
_journal_page_last               293
_journal_paper_doi               10.3390/cryst2020284
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         '2(C10 H8 S8), Cu Cl1.21 Br0.79'
_chemical_formula_sum            'C20 H16 Br0.79 Cl1.21 Cu S16'
_chemical_formula_weight         938.85
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 96.062(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8124(14)
_cell_length_b                   6.6564(11)
_cell_length_c                   30.444(6)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1574.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12296
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3031
_reflns_number_total             3598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file
C20H16Br0.79Cl1.21CuS16_P2_c_crystals-02-00284-s001_DC126.cif
_cod_data_source_block           17_8a_1_chateigner_1508382
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1508382