Checkerboard-Type Charge-Ordered State of a Pressure-Induced Superconductor, β-(meso-DMBEDT-TTF)2PF6
Shinya Kimura; Hideaki Suzuki; Tomoko Maejima; Hatsumi Mori; Jun-Ichi Yamaura; Toru Kakiuchi; Hiroshi Sawa; Hiroshi Moriyama; Journal of the American Chemical Society 128 (2006) 1456–1457; doi:10.1021/ja057307o

data_4110390
_publ_contact_author_email       hmori@issp.u-tokyo.ac.jp
_publ_contact_author_fax         +81-4-7136-3444
_publ_contact_author_name        'Hatsumi Mori'
_publ_contact_author_phone       +81-4-7136-3444
_publ_section_title
;
 Checkerboard-Type Charge-Ordered State of a Pressure-Induced
 Superconductor, \b-(meso-DMBEDT-TTF)2PF6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1456
_journal_page_last               1457
_journal_paper_doi               10.1021/ja057307o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C24 H24 F6 P S16 '
_chemical_formula_sum            'C24 H24 F6 P S16'
_chemical_formula_weight         970.38
_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'
_audit_creation_date             2005-12-13
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                97.787(7)
_cell_angle_beta                 111.12(1)
_cell_angle_gamma                68.101(9)
_cell_formula_units_Z            2
_cell_length_a                   13.294(3)
_cell_length_b                   16.663(4)
_cell_length_c                   9.006(2)
_cell_measurement_reflns_used    15883
_cell_measurement_temperature    11.5
_cell_measurement_theta_max      61.0
_cell_measurement_theta_min      2.5
_cell_volume                     1726.7(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.4754
_diffrn_measured_fraction_theta_max 0.4614
_diffrn_measurement_device_type  IPDSC
_diffrn_radiation_type           'Sr K\a'
_diffrn_radiation_wavelength     0.9989
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19007
_diffrn_reflns_theta_full        58.00
_diffrn_reflns_theta_max         61.18
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       needle
_exptl_crystal_F_000             986.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.20
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.891
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5200
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                5200
_reflns_number_total             8959
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja057307osi20060105_071628.cif
_cod_data_source_block           '_(DMBEDT-TTF)2PF6@11.5K'
_cod_original_cell_volume        1726.6(6)
_cod_original_formula_sum        'C24 H24 F6 P S16 '
_cod_database_code               4110390