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_1508445
_publ_contact_author_address
;
FRE CNRS 3396
146, rue Leo Saignat
33000 BORDEAUX
FRANCE
;
_publ_contact_author_email       mathieu.marchivie@u-bordeaux2.fr
_publ_contact_author_name        'Marchivie, Mathieu'
_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         '2(C10 H8 S8), 0.5(C4 H8 O), 0.5(C10 N6)'
_chemical_formula_sum            'C27 H20 N3 O0.5 S16'
_chemical_formula_weight         907.42
_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             2011-11-22
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.701(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7423(13)
_cell_length_b                   13.2947(11)
_cell_length_c                   33.810(3)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.3212
_cell_measurement_theta_min      2.6293
_cell_volume                     7027.7(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction
'CrystalClear (Rigaku/MSC Inc., 2006), SORTAV (Blessing, 1995)'
_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
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'curved image-plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'quarter \C-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-Axis Rapid'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_orient_matrix_type       fs_process
_diffrn_orient_matrix_UB_11      -0.043214
_diffrn_orient_matrix_UB_12      -0.034392
_diffrn_orient_matrix_UB_13      0.014757
_diffrn_orient_matrix_UB_21      -0.034292
_diffrn_orient_matrix_UB_22      -0.017578
_diffrn_orient_matrix_UB_23      -0.025854
_diffrn_orient_matrix_UB_31      0.032365
_diffrn_orient_matrix_UB_32      -0.064544
_diffrn_orient_matrix_UB_33      -0.000822
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40764
_diffrn_reflns_theta_full        58.92
_diffrn_reflns_theta_max         58.92
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    9.406
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2542
_reflns_number_gt                2614
_reflns_number_total             5029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-855227_crystals-02-00306-s001_DC183.cif
_cod_data_source_block           jap_chateigner_1508445
_cod_depositor_comments          'mistake in journal_issue, fixed'
_cod_original_formula_sum        'C27 H20 N3 O0.50 S16'
_cod_database_code               1508445