Preparation, structural, electrical and magnetic properties of tetrathiafulvalene-Au(pds)2 salts (pds = pyrazine-2,3-diselenolate)
Morgado, Jorge; Santos, Isabel C.; Veiros, Luís F.; Rodrigues, César; Henriques, Rui T.; Duarte, M. Teresa; Alcácer, Luís; Almeida, Manuel; Journal of Materials Chemistry 11 (2001) 2108–; doi:10.1039/b102220m

data_7204141
_publ_section_title
;
 Preparation, structural, electrical and magnetic properties of
 tetrathiafulvalene-Au(pds)2 salts (pds = pyrazine-2,3-diselenolate)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2108
_journal_paper_doi               10.1039/b102220m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C28 H16 Au2 N8 S8 Se8'
_chemical_formula_weight         1746.58
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.524(10)
_cell_angle_beta                 105.622(9)
_cell_angle_gamma                101.51
_cell_formula_units_Z            2
_cell_length_a                   9.2248(15)
_cell_length_b                   14.095(2)
_cell_length_c                   17.050(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2080.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.1102
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10351
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    14.477
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.9278
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.866
_refine_diff_density_min         -4.621
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.00266(17)
_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   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1838
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+65.5396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                5041
_reflns_number_total             10019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102220m.txt
_cod_data_source_block           (ttf)2[Au(pds)2]2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+65.5396P] 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^)+(0.0662P)^2^+65.5396P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2080.8(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204141