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_7212954
_publ_section_title
;
 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            'C23 H16 Ag2 N3 S12 Se4'
_chemical_formula_weight         1250.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 90.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.157(9)
_cell_length_b                   8.7321(18)
_cell_length_c                   13.507(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.223
_cell_measurement_theta_min      4.849
_cell_volume                     1787(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5402
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.34
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.894
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octaedric
_exptl_crystal_F_000             1194
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0473P)^2^+3.5339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                2572
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            804995esup1.cif
_cod_data_source_block           kappa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1788(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7212954