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_7204142
_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            'C8.5 H5 Au0.5 N2 S3 Se2'
_chemical_formula_weight         487.73
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.437(9)
_cell_length_b                   10.9810(10)
_cell_length_c                   10.854(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2672.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    13.5433
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3807
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    11.435
_exptl_absorpt_correction_T_max  0.9991
_exptl_absorpt_correction_T_min  0.8278
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.416
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                1768
_reflns_number_total             3392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102220m.txt
_cod_data_source_block           (ttf)3[Au(pds)2]2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0839P)^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^)+(0.0839P)^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 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C8.50 H5 Au0.50 N2 S3 Se2'
_cod_database_code               7204142