#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/36/4113602.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_4113602
loop_
_publ_author_name
'Elena Laukhina'
'José Vidal-Gancedo'
'Vladimir Laukhin'
'Jaume Veciana'
'Igor Chuev'
'Vladislava Tkacheva'
'Klaus Wurst'
'Concepció Rovira'
_publ_section_title
;
 Multistability in a BEDT-TTF Based Molecular Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3948
_journal_page_last               3953
_journal_paper_doi               10.1021/ja0280123
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C20 H16 Br1.3 Cl0.6 I1.1 S16'
_chemical_formula_weight         1034.03
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                92.07(1)
_cell_angle_beta                 96.48(1)
_cell_angle_gamma                105.30(1)
_cell_formula_units_Z            1
_cell_length_a                   5.918(1)
_cell_length_b                   9.136(2)
_cell_length_c                   16.282(3)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      1.0
_cell_volume                     841.7(3)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      398(2)
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       phi-scan
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2618
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.040
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+0.8411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1309
_refine_ls_wR_factor_obs         0.1215
_reflns_number_observed          1195
_reflns_number_total             1494
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0280123si20030116_041620_3.cif
_cod_data_source_block           b2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.8411P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.8411P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H16 Br1.30 Cl0.60 I1.10 S16'
_cod_database_code               4113602
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.0000 0.0000 1.0000 0.0734(5) Uani 1 d S
Cl2 Cl -0.1698(3) 0.2412(2) 0.99455(10) 0.1083(6) Uani 0.30 d P
Br2 Br -0.1698(3) 0.2412(2) 0.99455(10) 0.1083(6) Uani 0.65 d P
I2 I -0.1698(3) 0.2412(2) 0.99455(10) 0.1083(6) Uani 0.05 d P
S1 S 0.7067(5) 0.4644(3) 0.63708(15) 0.0695(9) Uani 1 d .
S2 S 0.2267(4) 0.2656(3) 0.62741(15) 0.0686(8) Uani 1 d .
S3 S 0.7310(5) 0.5817(4) 0.8097(2) 0.0801(10) Uani 1 d .
S4 S 0.1593(5) 0.3405(4) 0.7986(2) 0.0823(10) Uani 1 d .
S5 S 0.7484(5) 0.3222(3) 0.4545(2) 0.0705(9) Uani 1 d .
S6 S 0.2759(5) 0.1156(3) 0.4522(2) 0.0772(9) Uani 1 d .
S7 S 0.8316(5) 0.2059(4) 0.2942(2) 0.0916(11) Uani 1 d .
S8 S 0.2796(6) -0.0464(4) 0.2932(2) 0.1073(13) Uani 1 d .
C1 C 0.4832(16) 0.3239(10) 0.5815(5) 0.054(3) Uani 1 d .
C2 C 0.5641(17) 0.4621(10) 0.7261(5) 0.051(2) Uani 1 d .
C3 C 0.3470(16) 0.3715(11) 0.7208(5) 0.053(2) Uani 1 d .
C4 C 0.5334(27) 0.5512(19) 0.8828(8) 0.140(7) Uani 1 d .
H4A H 0.6205 0.5256 0.9318 0.168 Uiso 1 calc .
H4B H 0.5129 0.6508 0.8964 0.168 Uiso 1 calc .
C5 C 0.3263(29) 0.4602(21) 0.8786(9) 0.179(10) Uani 1 d .
H5A H 0.2275 0.5236 0.8940 0.215 Uiso 1 calc .
H5B H 0.3361 0.3954 0.9241 0.215 Uiso 1 calc .
C6 C 0.5003(15) 0.2599(10) 0.5060(5) 0.053(2) Uani 1 d .
C7 C 0.6419(17) 0.1910(10) 0.3684(5) 0.052(2) Uani 1 d .
C8 C 0.4265(17) 0.0964(11) 0.3682(6) 0.060(3) Uani 1 d .
C9 C 0.6754(27) 0.0638(14) 0.2164(7) 0.104(5) Uani 1 d .
H9A H 0.7067 0.1048 0.1635 0.125 Uiso 1 calc .
H9B H 0.7461 -0.0205 0.2214 0.125 Uiso 1 calc .
C10 C 0.4370(30) 0.0041(19) 0.2119(9) 0.143(7) Uani 1 d .
H10A H 0.3993 -0.0865 0.1745 0.171 Uiso 1 calc .
H10B H 0.3674 0.0762 0.1834 0.171 Uiso 1 calc .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
I2 I1 Br2 0.00(11) 2_557 2_557
I2 I1 Cl2 0.00(11) 2_557 2_557
Br2 I1 Cl2 0.00(11) 2_557 2_557
I2 I1 Cl2 180.000(1) 2_557 .
Br2 I1 Cl2 180.000(1) 2_557 .
Cl2 I1 Cl2 180.000(1) 2_557 .
I2 I1 I2 180.000(1) 2_557 .
Br2 I1 I2 180.000(1) 2_557 .
Cl2 I1 I2 180.000(1) 2_557 .
Cl2 I1 I2 0.00(11) . .
I2 I1 Br2 180.000(1) 2_557 .
Br2 I1 Br2 180.000(1) 2_557 .
Cl2 I1 Br2 180.000(1) 2_557 .
Cl2 I1 Br2 0.00(11) . .
I2 I1 Br2 0.00(11) . .
C1 S1 C2 95.0(4) . .
C1 S2 C3 94.4(4) . .
C4 S3 C2 101.1(6) . .
C5 S4 C3 102.0(6) . .
C6 S5 C7 95.5(4) . .
C6 S6 C8 95.8(4) . .
C7 S7 C9 103.6(5) . .
C10 S8 C8 101.5(6) . .
C6 C1 S1 123.8(7) . .
C6 C1 S2 120.6(7) . .
S1 C1 S2 115.6(5) . .
C3 C2 S3 129.0(7) . .
C3 C2 S1 116.4(6) . .
S3 C2 S1 114.7(6) . .
C2 C3 S2 118.0(7) . .
C2 C3 S4 127.7(7) . .
S2 C3 S4 114.2(5) . .
C5 C4 S3 129.9(10) . .
C4 C5 S4 130.2(10) . .
C1 C6 S6 123.1(7) . .
C1 C6 S5 122.4(7) . .
S6 C6 S5 114.6(5) . .
C8 C7 S7 129.0(7) . .
C8 C7 S5 116.6(7) . .
S7 C7 S5 114.3(5) . .
C7 C8 S8 126.8(7) . .
C7 C8 S6 117.5(7) . .
S8 C8 S6 115.7(6) . .
C10 C9 S7 121.2(10) . .
C9 C10 S8 126.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I2 2.652(2) 2_557
I1 Br2 2.652(2) 2_557
I1 Cl2 2.652(2) 2_557
I1 Cl2 2.652(2) .
I1 I2 2.652(2) .
I1 Br2 2.652(2) .
S1 C1 1.722(9) .
S1 C2 1.755(9) .
S2 C1 1.733(9) .
S2 C3 1.744(9) .
S3 C4 1.740(13) .
S3 C2 1.745(9) .
S4 C5 1.704(13) .
S4 C3 1.760(10) .
S5 C6 1.748(9) .
S5 C7 1.754(8) .
S6 C6 1.731(9) .
S6 C8 1.742(9) .
S7 C7 1.725(9) .
S7 C9 1.769(12) .
S8 C10 1.71(2) .
S8 C8 1.731(9) .
C1 C6 1.369(12) .
C2 C3 1.324(12) .
C4 C5 1.28(2) .
C7 C8 1.338(12) .
C9 C10 1.36(2) .
