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_1508449
_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         'C10 H7 N4 O2, C Cl1.5, 2(C10 H8 S8)'
_chemical_formula_sum            'C31 H24.5 Cl1.5 N4 O2 S16'
_chemical_formula_weight         1051.18
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_cell_angle_alpha                98.430(2)
_cell_angle_beta                 98.463(2)
_cell_angle_gamma                106.246(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6688(3)
_cell_length_b                   12.6432(4)
_cell_length_c                   22.6204(5)
_cell_measurement_reflns_used    16252
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.005
_cell_measurement_theta_min      2.8879
_cell_volume                     2041.60(12)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0526647
_diffrn_orient_matrix_UB_12      -0.0423871
_diffrn_orient_matrix_UB_13      0.0133173
_diffrn_orient_matrix_UB_21      -0.0687991
_diffrn_orient_matrix_UB_22      0.0275345
_diffrn_orient_matrix_UB_23      0.0005258
_diffrn_orient_matrix_UB_31      -0.0464049
_diffrn_orient_matrix_UB_32      -0.0316029
_diffrn_orient_matrix_UB_33      -0.0294666
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.07
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_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.42882
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_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'shiny brown'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.71
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.501
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+2.9430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                8672
_reflns_number_total             10522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            CCDC-871625_crystals-02-00306-s001_DC187.cif
_cod_data_source_block           et41_chateigner_1508449
_cod_depositor_comments          'mistake in journal_issue, fixed'
_cod_original_cell_volume        2041.60(11)
_cod_original_formula_sum        'C31 H24.50 Cl1.50 N4 O2 S16'
_cod_database_code               1508449