Preparation, crystal structures, EHT band calculations and physical properties of κ-(EDS-EDT-TTF)2[Ag2(CN)3] and α-(BETS)2Ag(CN)2
Golhen, Stéphane; Ouahab, Lahcène; Lebeuze, Albert; Bouayed, Mounir; Delhaes, Pierre; Kashimura, Yoshiaki; Kato, Reizo; Binet, Laurent; Fabre, Jean-Marc; Journal of Materials Chemistry 9 (1999) 387–; doi:10.1039/a804995e

data_7212955
_publ_section_title
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 Preparation, crystal structures, EHT band calculations and physical
 properties of \k-(EDS-EDT-TTF)2[Ag2(CN)3] and \a-(BETS)2Ag(CN)2
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              387
_journal_paper_doi               10.1039/a804995e
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C22 H16 Ag N2 S8 Se8'
_chemical_formula_weight         1304.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5839(8)
_cell_length_b                   4.983(3)
_cell_length_c                   34.645(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.496
_cell_measurement_theta_min      5.695
_cell_volume                     1654.5(10)
_computing_cell_refinement       MolEN
_computing_data_collection       'Enraf nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEP III'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4179
_diffrn_reflns_theta_full        34.92
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         1.18
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.937
_exptl_absorpt_correction_T_max  0.999389
_exptl_absorpt_correction_T_min  0.319109
_exptl_absorpt_correction_type   'Semi empirical \y scan'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1218
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.2658
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          2.689
_refine_ls_shift/su_mean         0.178
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                1136
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            804995esup1.cif
_cod_data_source_block           bets
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1654.4(11)
_cod_database_code               7212955