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#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107189.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_4107189
loop_
_publ_author_name
'Koichi Kikuchi'
'Takayuki Isono'
'Masayuki Kojima'
'Haruo Yoshimoto'
'Takeshi Kodama'
'Wataru Fujita'
'Keiichi Yokogawa'
'Harukazu Yoshino'
'Keizo Murata'
'Takayuki Kaihatsu'
'Hiroki Akutsu'
'Jun-ichi Yamada'
_publ_contact_author_address
;
Department of Chemistry, Tokyo Metroplitan University, Hachioji, 
Tokyo 192-0397, Japan  
;
_publ_contact_author_email       kikuchi-koichi@tmu.ac.jp
_publ_contact_author_fax         81-426-77-2525
_publ_contact_author_name        'Koichi Kikuchi'
_publ_contact_author_phone       81-426-77-2536
_publ_section_title
;
 Uniaxial Strain Orientation Dependence of Superconducting Transition
 Temperature (Tc) and Critical Superconducting Pressure (Pc) in
 β-(BDA-TTP)2I3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19590
_journal_page_last               19593
_journal_paper_doi               10.1021/ja207353x
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C24 H24 I3 S16'
_chemical_formula_weight         1206.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                96.44(5)
_cell_angle_beta                 95.07(5)
_cell_angle_gamma                106.06(4)
_cell_formula_units_Z            1
_cell_length_a                   6.389(5)
_cell_length_b                   9.097(7)
_cell_length_c                   16.659(8)
_cell_measurement_reflns_used    1113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.11
_cell_measurement_theta_min      2.48
_cell_volume                     917.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.348
_diffrn_measured_fraction_theta_max 0.348
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1113
_diffrn_reflns_theta_full        16.11
_diffrn_reflns_theta_max         16.11
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0.0127
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       plate
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         315
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0400
_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/[σ²(Fo²)+(0.0084P)²+20.9562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                264
_reflns_number_total             315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja207353x_si_002.cif
_cod_data_source_block           (BDA-TTP)2I3
_cod_original_cell_volume        917.2(11)
_cod_database_code               4107189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.674(8) 0.411(6) 0.3278(12) 0.033(11) Uiso 1 1 d D
H1A H 0.6649 0.5162 0.3352 0.039 Uiso 1 1 calc R
H1B H 0.5412 0.3455 0.3440 0.039 Uiso 1 1 calc R
C2 C 0.871(7) 0.402(5) 0.384(2) 0.035(12) Uiso 1 1 d D
H2A H 0.8437 0.4188 0.4403 0.042 Uiso 1 1 calc R
H2B H 0.8909 0.3006 0.3732 0.042 Uiso 1 1 calc R
C3 C 1.077(9) 0.524(5) 0.3713(18) 0.054(15) Uiso 1 1 d D
H3A H 1.1922 0.5299 0.4148 0.065 Uiso 1 1 calc R
H3B H 1.0487 0.6233 0.3751 0.065 Uiso 1 1 calc R
C4 C 0.961(4) 0.547(3) 0.1444(17) 0.039(12) Uiso 1 1 d D
C5 C 0.938(4) 0.475(3) 0.2100(17) 0.032(12) Uiso 1 1 d D
C6 C 0.882(4) 0.680(3) 0.0222(15) 0.022(11) Uiso 1 1 d D
C7 C 1.101(4) 0.730(3) 0.0418(14) 0.015(10) Uiso 1 1 d D
C8 C 1.027(4) 0.859(3) -0.0808(15) 0.017(11) Uiso 1 1 d D
C9 C 1.046(4) 0.947(3) -0.1419(16) 0.017(10) Uiso 1 1 d D
C10 C 0.882(10) 0.993(6) -0.2941(19) 0.078(18) Uiso 1 1 d D
H10A H 0.8670 0.8939 -0.3258 0.094 Uiso 1 1 calc R
H10B H 0.7764 1.0370 -0.3203 0.094 Uiso 1 1 calc R
C11 C 1.306(9) 1.076(7) -0.2600(14) 0.063(14) Uiso 1 1 d D
H11A H 1.4258 1.1639 -0.2675 0.075 Uiso 1 1 calc R
H11B H 1.3315 0.9837 -0.2869 0.075 Uiso 1 1 calc R
C12 C 1.099(8) 1.093(7) -0.299(3) 0.11(2) Uiso 1 1 d D
H12A H 1.0969 1.1965 -0.2789 0.130 Uiso 1 1 calc R
H12B H 1.1135 1.0904 -0.3564 0.130 Uiso 1 1 calc R
I1 I 0.5000 0.0000 0.5000 0.039(5) Uani 1 2 d S
I2 I 0.3130(8) 0.2571(6) 0.50441(17) 0.049(4) Uani 1 1 d .
S1 S 0.681(3) 0.353(2) 0.2211(6) 0.043(4) Uiso 1 1 d D
S2 S 1.176(3) 0.486(2) 0.2744(6) 0.048(4) Uiso 1 1 d D
S3 S 0.728(3) 0.549(2) 0.0777(6) 0.033(3) Uiso 1 1 d D
S4 S 1.215(3) 0.657(2) 0.1213(6) 0.035(3) Uiso 1 1 d D
S5 S 1.256(3) 0.856(2) -0.0148(6) 0.039(3) Uiso 1 1 d D
S6 S 0.771(3) 0.750(2) -0.0590(6) 0.035(3) Uiso 1 1 d D
S7 S 0.809(3) 0.960(2) -0.1964(7) 0.055(4) Uiso 1 1 d D
S8 S 1.306(3) 1.064(2) -0.1520(6) 0.049(4) Uiso 1 1 d D
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.034(11) 0.049(12) 0.034(3) 0.009(4) -0.002(4) 0.013(11)
I2 0.057(8) 0.046(8) 0.050(2) 0.013(3) 0.010(3) 0.020(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 C1 S1 115(2) .
C3 C2 C1 111(5) .
C2 C3 S2 114(3) .
C5 C4 S4 123.7(19) .
C5 C4 S3 120.8(18) .
S4 C4 S3 115.3(17) .
C4 C5 S1 119.5(18) .
C4 C5 S2 117.7(19) .
S1 C5 S2 122.2(18) .
C7 C6 S3 118.9(17) .
C7 C6 S6 117.2(17) .
S3 C6 S6 123.9(17) .
C6 C7 S5 119.0(16) .
C6 C7 S4 117.8(18) .
S5 C7 S4 123.2(17) .
C9 C8 S6 122.2(17) .
C9 C8 S5 122.0(19) .
S6 C8 S5 115.8(16) .
C8 C9 S7 118.9(19) .
C8 C9 S8 118.1(17) .
S7 C9 S8 122.3(18) .
C12 C10 S7 118(5) .
C12 C11 S8 113(3) .
C10 C12 C11 126(6) .
I2 I1 I2 180.00(11) 2_656
C5 S1 C1 99(2) .
C5 S2 C3 98(2) .
C6 S3 C4 93.5(14) .
C7 S4 C4 94.4(14) .
C7 S5 C8 93.7(14) .
C6 S6 C8 94.2(14) .
C9 S7 C10 105(2) .
C9 S8 C11 106(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.53(2) .
C1 S1 1.804(18) .
C2 C3 1.52(2) .
C3 S2 1.815(19) .
C4 C5 1.33(2) .
C4 S4 1.75(2) .
C4 S3 1.78(2) .
C5 S1 1.75(2) .
C5 S2 1.757(19) .
C6 C7 1.34(2) .
C6 S3 1.73(2) .
C6 S6 1.736(19) .
C7 S5 1.72(2) .
C7 S4 1.738(18) .
C8 C9 1.358(19) .
C8 S6 1.75(2) .
C8 S5 1.758(19) .
C9 S7 1.735(19) .
C9 S8 1.74(2) .
C10 C12 1.44(2) .
C10 S7 1.77(2) .
C11 C12 1.47(2) .
C11 S8 1.81(2) .
I1 I2 2.903(3) .
I1 I2 2.903(3) 2_656
