The single-crystal structure of the organic superconductor β~CO~-(BEDT-TTF)~2~I~3~ from a powder grain
Madsen, Dennis; Burghammer, Manfred; Fiedler, Stefan; Muller, Harald; Acta Crystallographica Section B 55 (1999) 601–606; doi:10.1107/S0108768199003468

data_2002994
_publ_section_title
;
 The single-crystal structure of the organic superconductor
 \b~CO~-(BEDT-TTF)~2~I~3~ from a powder grain
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              601
_journal_page_last               606
_journal_paper_doi               10.1107/S0108768199003468
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C10 H8 I1.5 S8'
_chemical_formula_weight         574.99
_chemical_name_common            beta-co-(BEDT-TTF)2I3
_chemical_name_systematic
;
  beta-co-(bis(ethylenedithio)tetrathiafulvalene)2 triiodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.90
_cell_angle_beta                 95.74
_cell_angle_gamma                110.00
_cell_formula_units_Z            2
_cell_length_a                   6.585
_cell_length_b                   9.038
_cell_length_c                   15.205
_cell_measurement_reflns_used    896
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.8
_cell_volume                     839.138
_computing_cell_refinement       'Denzo (Otwinoski & Minor, 1993)'
_computing_data_reduction
;
 Denzo (Otwinoski & Minor, 1993) & CCP4 (Scala (Evans, 1997))
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full .776
_diffrn_measured_fraction_theta_max .776
_diffrn_measurement_device_type  'Princeton CCD (1024x1024 pixels)'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'European Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68870
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13912
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             551
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0097P)^2^+5.7148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2746
_reflns_number_total             3230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ha0183.cif
_cod_data_source_block           beta
_cod_original_cell_volume        839.1
_cod_original_formula_sum        'C10 H8 I1.50 S8'
_cod_database_code               2002994