#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002994
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     601
_journal_page_last     606
_publ_section_title
;
The Single Crystal Structure of The Organic Superconductor
$\beta_{\mbox{co}}$-(BEDT-TTF)$_2$I$_3$ from One Powder Grain
;
loop_
    _publ_author_name
    'Madsen, Dennis'
    'Burghammer, Manfred'
    'Fiedler, Stefan'
    'Muller, Harald'
_chemical_name_systematic
;
  beta-co-(bis(ethylenedithio)tetrathiafulvalene)2 triiodide
;
_chemical_name_common     'beta-co-(BEDT-TTF)2I3'
_chemical_formula_moiety     ?
_chemical_formula_sum            'C10 H8 I1.5 S8'
_[local]_cod_chemical_formula_sum_orig 'C10 H8 I1.50 S8'
_chemical_formula_weight     574.99
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.585
_cell_length_b     9.038
_cell_length_c     15.205
_cell_angle_alpha     94.90
_cell_angle_beta     95.74
_cell_angle_gamma     110.00
_cell_volume     839.1
_cell_formula_units_Z     2
_cell_measurement_reflns_used     896
_cell_measurement_theta_min     2.8
_cell_measurement_theta_max     24.9
_cell_measurement_temperature     200(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     brown
_exptl_crystal_size_max     0.012
_exptl_crystal_size_mid     0.010
_exptl_crystal_size_min     0.002
_exptl_crystal_density_diffrn     2.276
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     551
_exptl_absorpt_coefficient_mu     3.807
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_diffrn_ambient_temperature     200(2)
_diffrn_radiation_type     'Synchrotron'
_diffrn_radiation_wavelength     0.68870
_diffrn_radiation_source     'European Synchrotron Radiation Facility'
_diffrn_radiation_monochromator     'Si(111)'
_diffrn_measurement_device_type     'Princeton CCD (1024x1024 pixels)'
_diffrn_measurement_method     '\f'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     13912
_diffrn_reflns_av_R_equivalents     0.032
_diffrn_reflns_av_sigmaI/netI     0.0232
_diffrn_reflns_theta_min     3.22
_diffrn_reflns_theta_max     27.33
_diffrn_reflns_theta_full     27.33
_diffrn_measured_fraction_theta_max     .776
_diffrn_measured_fraction_theta_full     .776
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     20
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_reflns_number_total     3230
_reflns_number_gt     2746
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0462
_refine_ls_R_factor_gt     0.0371
_refine_ls_wR_factor_ref     0.0812
_refine_ls_goodness_of_fit_ref     1.076
_refine_ls_restrained_S_all     1.075
_refine_ls_number_reflns     3230
_refine_ls_number_parameters     198
_refine_ls_number_restraints     20
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+5.7148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     2.283
_refine_diff_density_min     -1.719
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'I' 'I' -.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
##;
## Denzo (Otwinoski & Minor, 1993) & CCP4 (Scala (Evans, 1997))
##;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    I1 0.0000 0.0000 0.0000 0.03994(17) Uani d SP 0.986(3) . . I
    I2 0.40573(8) 0.25157(6) -0.01721(3) 0.05150(16) Uani d P 0.986(3) . . I
    S1 0.0963(2) -0.14611(17) 0.43081(8) 0.0288(3) Uani d . 1 . . S
    S2 0.4627(2) -0.26148(17) 0.44813(8) 0.0263(3) Uani d . 1 . . S
    S3 0.2085(3) 0.0071(2) 0.27059(10) 0.0392(4) Uani d D 1 . . S
    S4 0.6385(3) -0.1389(2) 0.28793(10) 0.0394(4) Uani d D 1 . . S
    S5 0.2814(2) -0.43049(16) 0.61967(7) 0.0249(3) Uani d . 1 . . S
    S6 -0.0835(2) -0.31358(17) 0.59826(7) 0.0256(3) Uani d . 1 . . S
    S7 0.1971(2) -0.54159(18) 0.79329(8) 0.0322(3) Uani d DU 1 . . S
    S8 -0.2374(2) -0.39674(18) 0.76841(8) 0.0322(3) Uani d DU 1 . . S
    C1 0.2268(8) -0.2543(6) 0.4878(3) 0.0217(10) Uani d . 1 . . C
    C2 0.2721(8) -0.1055(6) 0.3496(3) 0.0237(11) Uani d . 1 . . C
    C3 0.4092(8) 0.0204(8) 0.1965(3) 0.0376(14) Uani d D 1 . . C
    H3A 0.3478 -0.0834 0.1472 0.045 Uiso calc . 1 . . H
    H3B 0.4265 0.1226 0.1619 0.045 Uiso calc . 1 . . H
    C4 0.6299(9) 0.0335(6) 0.2389(4) 0.0350(13) Uani d D 1 . . C
    H4A 0.6896 0.1347 0.2900 0.042 Uiso calc . 1 . . H
    H4B 0.7393 0.0559 0.1892 0.042 Uiso calc . 1 . . H
    C5 0.4378(9) -0.1576(6) 0.3580(3) 0.0251(11) Uani d . 1 . . C
    C6 0.1496(8) -0.3259(6) 0.5590(3) 0.0214(10) Uani d . 1 . . C
    C7 0.1177(8) -0.4523(6) 0.7054(3) 0.0205(10) Uani d . 1 A . C
    C8A -0.0351(15) -0.5828(13) 0.8529(8) 0.030(3) Uani d PDU 0.490(17) A 1 C
    H8A -0.1689 -0.6817 0.8160 0.036 Uiso calc P 0.49 A 1 H
    H8B 0.0057 -0.6168 0.9169 0.036 Uiso calc P 0.49 A 1 H
    C9A -0.106(2) -0.4432(14) 0.8670(5) 0.031(3) Uani d PDU 0.490(17) A 1 C
    H9A 0.0357 -0.3405 0.8942 0.037 Uiso calc P 0.49 A 1 H
    H9B -0.2168 -0.4649 0.9161 0.037 Uiso calc P 0.49 A 1 H
    C8B 0.0429(15) -0.4891(17) 0.8747(5) 0.038(4) Uani d PDU 0.510(17) A 2 C
    H8C 0.0594 -0.5481 0.9324 0.046 Uiso calc P 0.51 A 2 H
    H8D 0.1146 -0.3628 0.8956 0.046 Uiso calc P 0.51 A 2 H
    C9B -0.1946(15) -0.5298(13) 0.8437(8) 0.032(3) Uani d PDU 0.510(17) A 2 C
    H9C -0.2785 -0.5228 0.9006 0.039 Uiso calc P 0.51 A 2 H
    H9D -0.2623 -0.6502 0.8106 0.039 Uiso calc P 0.51 A 2 H
    C10 -0.0491(8) -0.3979(6) 0.6958(3) 0.0210(10) Uani d . 1 A . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    I1 0.0487(4) 0.0416(3) 0.0244(2) 0.0114(3) -0.0044(2) 0.0068(2)
    I2 0.0598(3) 0.0495(3) 0.0365(2) 0.0067(2) 0.00794(19) 0.01076(18)
    S1 0.0301(9) 0.0439(8) 0.0255(6) 0.0239(6) 0.0136(5) 0.0174(5)
    S2 0.0231(8) 0.0416(8) 0.0224(5) 0.0181(6) 0.0075(4) 0.0144(5)
    S3 0.0381(10) 0.0571(10) 0.0433(8) 0.0318(8) 0.0224(6) 0.0355(7)
    S4 0.0401(10) 0.0586(10) 0.0416(7) 0.0337(8) 0.0273(7) 0.0305(7)
    S5 0.0244(8) 0.0399(8) 0.0181(5) 0.0188(6) 0.0060(4) 0.0105(5)
    S6 0.0246(8) 0.0415(8) 0.0195(5) 0.0197(6) 0.0070(4) 0.0118(5)
    S7 0.0349(9) 0.0502(9) 0.0230(6) 0.0250(7) 0.0089(5) 0.0182(5)
    S8 0.0327(9) 0.0481(9) 0.0293(6) 0.0240(7) 0.0180(5) 0.0198(6)
    C1 0.023(3) 0.030(3) 0.0167(19) 0.014(2) 0.0044(17) 0.0073(17)
    C2 0.021(3) 0.036(3) 0.021(2) 0.014(2) 0.0085(18) 0.0151(19)
    C3 0.037(4) 0.054(4) 0.032(3) 0.023(3) 0.014(2) 0.020(3)
    C4 0.029(4) 0.039(3) 0.039(3) 0.010(3) 0.013(2) 0.018(2)
    C5 0.025(3) 0.035(3) 0.022(2) 0.014(2) 0.0095(18) 0.0120(19)
    C6 0.020(3) 0.034(3) 0.0171(19) 0.016(2) 0.0044(17) 0.0073(18)
    C7 0.020(3) 0.027(3) 0.0148(19) 0.008(2) 0.0015(16) 0.0081(17)
    C8A 0.027(8) 0.036(7) 0.031(6) 0.011(6) 0.010(5) 0.021(5)
    C9A 0.044(10) 0.031(8) 0.025(5) 0.017(7) 0.014(5) 0.015(5)
    C8B 0.031(7) 0.065(12) 0.021(5) 0.018(7) 0.008(4) 0.014(5)
    C9B 0.031(6) 0.022(7) 0.043(6) 0.002(5) 0.016(5) 0.018(5)
    C10 0.022(3) 0.027(3) 0.0155(19) 0.008(2) 0.0067(17) 0.0074(17)
_cod_database_code 2002994