Single Crystalline Commensurate Metallic Assemblages of π-slabs and CdI2-Type Layers: Synthesis and Properties of β-(EDT-TTF-I2)2[Pb5/61/6I2]3 and β-(EDT-TTF-I2)2[Pb2/3+xAg1/3-2xxI2]3, x= 0.05
Thomas Devic; Michel Evain; Yves Moëlo; Enric Canadell; Pascale Auban-Senzier; Marc Fourmigué; Patrick Batail; Journal of the American Chemical Society 125 (2003) 3295–3301; doi:10.1021/ja0290431

data_4113560
_publ_section_title
;
 Single Crystalline Commensurate Metallic Assemblages of \p-slabs and
 CdI2-Type Layers: Synthesis and Properties of
 \b-(EDT-TTF-I2)2[Pb5/61/6I2]3 and \b-(EDT-TTF-I2)2[Pb2/3+xAg1/3-2xxI2]3,
 x= 0.05
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3295
_journal_page_last               3301
_journal_paper_doi               10.1021/ja0290431
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C8 H4 I5 Pb1.25 S6'
_chemical_formula_weight         1186
_chemical_name_common            (EDT-TTF-I2)2(Pb5/6I2)3
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.409(12)
_cell_angle_beta                 85.964(12)
_cell_angle_gamma                61.621(11)
_cell_formula_units_Z            2
_cell_length_a                   7.7818(8)
_cell_length_b                   7.9760(8)
_cell_length_c                   19.9668(2)
_cell_measurement_reflns_used    6567
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.05
_cell_volume                     1080.76(19)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    SHELXS-86
_diffrn_detector_area_resol_mean 6.66
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       'rotation, phi incr. 1.2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10582
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    17.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.6433(7)
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1043
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.86
_refine_diff_density_min         -2.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.55
_refine_ls_goodness_of_fit_ref   1.26
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3894
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0127
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001024I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2420
_reflns_number_total             3894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0290431si20021217_120748_2.cif
_cod_data_source_block           (I)
_cod_database_code               4113560
_cod_database_fobs_code          4113560