Charge ordering, symmetry and electronic structure issues and Wigner crystal structure of the quarter-filled band Mott insulators and high pressure metals δ-(EDT-TTF-CONMe2)2X, X = Br and AsF6
Zorina, Leokadiya; Simonov, Sergey; Mézière, Cécile; Canadell, Enric; Suh, Steve; Brown, Stuart E.; Foury-Leylekian, Pascale; Fertey, Pierre; Pouget, Jean-Paul; Batail, Patrick; Journal of Materials Chemistry 19 (2009) 6980–; doi:10.1039/b906287d

data_7201239
_publ_section_title
;
 Charge ordering, symmetry and electronic structure issues and Wigner
 crystal structure of the quarter-filled band Mott insulators and high
 pressure metals \d-(EDT-TTF-CONMe2)2X, X = Br and AsF6
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6980
_journal_paper_doi               10.1039/b906287d
_journal_volume                  19
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C11 H11 N O S6), Br'
_chemical_formula_sum            'C22 H22 Br N2 O2 S12'
_chemical_formula_weight         811.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      34
_symmetry_space_group_name_Hall  'P -2n 2'
_symmetry_space_group_name_H-M   'P 2 n n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED (Oxford Diffraction Ltd.),
SHELXL-97 and WinGX routine-INITIALISE
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1126(5)
_cell_length_b                   13.0250(7)
_cell_length_c                   32.7590(13)
_cell_measurement_reflns_used    59837
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      44.50
_cell_measurement_theta_min      3.02
_cell_volume                     3034.8(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Newport 4-circles dirractometer'
_diffrn_measurement_method       'combined \f and \w-scans'
_diffrn_radiation_detector       'Oxford Diffraction 2D CCD Ruby detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Cristal beamline, SOLEIL'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92072
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            42335
_diffrn_reflns_theta_full        47.69
_diffrn_reflns_theta_max         47.69
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Scale3AbsPack program, CrysAlis RED, Oxford Diffraction Ltd.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         12895
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.5750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                6858
_reflns_number_total             12895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906287d.txt
_cod_data_source_block           delta-(EDT-TTF-CONMe2)2Br_(P2nn,RT)
_cod_original_sg_symbol_H-M      P2nn
_cod_database_code               7201239