Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with Polycyano Anions
Benmansour, Samia; Marchivie, Mathieu; Triki, Smail; Gomez-Garcia, Carlos J.; Crystals 2 (2012) 306–326; doi:10.3390/cryst2020306

data_1508446
_publ_contact_author_address
;
UMR CNRS 6521
6, Av Le Gorgeu
29200 BREST
FRANCE
;
_publ_contact_author_email       triki@univ-brest.fr
_publ_contact_author_name        'Triki, Smail'
_publ_contact_author_phone       +33298016146
_publ_section_title
;
 Polymorphism and Metallic Behavior in BEDT-TTF Radical Salts with
 Polycyano Anions
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              306
_journal_page_last               326
_journal_paper_doi               10.3390/cryst2020306
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C5 N3, 2(C10 H8 S8), 0.5(O2)'
_chemical_formula_sum            'C25 H18 N3 O S16'
_chemical_formula_weight         889.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-14
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.443(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5152(13)
_cell_length_b                   13.2644(10)
_cell_length_c                   33.673(2)
_cell_measurement_temperature    170(2)
_cell_volume                     6871.5(9)
_computing_molecular_graphics
;O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
 Puschmann,
OLEX2: a complete structure solution, refinement and analysis
 program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H.
 Puschmann,
OLEX2: a complete structure solution, refinement and analysis
 program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.676
_diffrn_measured_fraction_theta_max 0.676
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16092
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.036
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.730
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.1562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4577
_refine_ls_wR_factor_ref         0.4738
_reflns_number_gt                2051
_reflns_number_total             3379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-871616_crystals-02-00306-s001_DC184.cif
_cod_data_source_block           compound_2_chateigner_1508446
_cod_depositor_comments          'mistake in journal_issue, fixed'
_cod_database_code               1508446