#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001489.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_4001489
loop_
_publ_author_name
'Hervé, Katel'
'Cador, Olivier'
'Golhen, Stéphane'
'Costuas, Karine'
'Halet, Jean-François'
'Shirahata, Takashi'
'Muto, Tsuyoshi'
'Imakubo, Tatsuro'
'Miyazaki, Akira'
'Ouahab, Lahcène'
_publ_section_title
;
 Iodine Substituted Tetrathiafulvalene Radical Cation Salts with
 [M(isoq)2(NCS)4]-Anions where M = CrIII, GaIII:  Role of
 I···S and S···S Contacts on
 Structural and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              790
_journal_paper_doi               10.1021/cm052199q
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C38 H22 Ga I4 N6 S16'
_chemical_formula_weight         1652.90
_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-97
_cell_angle_alpha                101.2200(10)
_cell_angle_beta                 96.7190(10)
_cell_angle_gamma                97.5770(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6730(3)
_cell_length_b                   11.3330(3)
_cell_length_c                   11.4010(4)
_cell_measurement_reflns_used    5826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1326.35(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    3.513
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             791
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.877
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0514
_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)+(0.0769P)²+0.4557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                3962
_reflns_number_total             6054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052199qsi20051128_120741.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001489
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
Ga Ga 0.0000 0.0000 0.0000 0.0403(2) Uani 1 2 d S
C1 C -0.0822(7) 0.0227(6) 0.2418(6) 0.0442(15) Uani 1 1 d .
H1 H 0.0025 0.0598 0.2656 0.053 Uiso 1 1 calc R
C2 C -0.1637(6) 0.0151(6) 0.3333(6) 0.0443(15) Uani 1 1 d .
C3 C -0.1191(7) 0.0670(7) 0.4541(7) 0.0543(17) Uani 1 1 d .
H3 H -0.0361 0.1086 0.4781 0.065 Uiso 1 1 calc R
C4 C -0.2025(8) 0.0549(7) 0.5395(7) 0.063(2) Uani 1 1 d .
H4 H -0.1748 0.0880 0.6212 0.075 Uiso 1 1 calc R
C5 C -0.3281(8) -0.0077(8) 0.5005(8) 0.064(2) Uani 1 1 d .
H5 H -0.3822 -0.0163 0.5576 0.076 Uiso 1 1 calc R
C6 C -0.3727(8) -0.0559(7) 0.3814(8) 0.062(2) Uani 1 1 d .
H6 H -0.4565 -0.0953 0.3578 0.075 Uiso 1 1 calc R
C7 C -0.2902(7) -0.0454(6) 0.2941(6) 0.0467(16) Uani 1 1 d .
C8 C -0.3306(7) -0.0923(6) 0.1681(7) 0.0513(17) Uani 1 1 d .
H8 H -0.4136 -0.1323 0.1398 0.062 Uiso 1 1 calc R
C9 C -0.2465(7) -0.0777(6) 0.0903(7) 0.0500(16) Uani 1 1 d .
H9 H -0.2740 -0.1079 0.0081 0.060 Uiso 1 1 calc R
C10 C -0.2054(6) 0.1308(6) -0.1213(6) 0.0432(14) Uani 1 1 d .
C11 C -0.1071(6) -0.2643(6) -0.1555(6) 0.0426(14) Uani 1 1 d .
C12 C -0.6972(7) -0.3262(6) 0.6090(6) 0.0472(16) Uani 1 1 d .
C13 C -0.5975(7) -0.2861(6) 0.6925(6) 0.0478(15) Uani 1 1 d .
C14 C -0.5027(7) -0.3410(6) 0.4963(6) 0.0509(16) Uani 1 1 d .
C15 C -0.4238(7) -0.3597(6) 0.4098(6) 0.0496(16) Uani 1 1 d .
C16 C -0.3282(7) -0.3902(6) 0.2107(6) 0.0513(17) Uani 1 1 d .
C17 C -0.2284(7) -0.3475(6) 0.2970(6) 0.0474(16) Uani 1 1 d .
C18 C -0.1661(8) -0.4682(8) 0.0672(7) 0.066(2) Uani 1 1 d .
H18A H -0.1677 -0.5346 0.1097 0.079 Uiso 1 1 calc R
H18B H -0.1483 -0.4990 -0.0136 0.079 Uiso 1 1 calc R
C19 C -0.0585(8) -0.3685(9) 0.1312(8) 0.072(2) Uani 1 1 d .
H19A H -0.0555 -0.3031 0.0874 0.087 Uiso 1 1 calc R
H19B H 0.0213 -0.4004 0.1277 0.087 Uiso 1 1 calc R
I1 I -0.88707(4) -0.36062(4) 0.63891(4) 0.05180(16) Uani 1 1 d .
I2 I -0.60341(5) -0.23619(5) 0.87729(4) 0.05936(17) Uani 1 1 d .
S1 S -0.3052(2) 0.2162(2) -0.16349(19) 0.0675(6) Uani 1 1 d .
S2 S -0.1530(2) -0.39912(18) -0.23907(19) 0.0643(5) Uani 1 1 d .
S3 S -0.66830(19) -0.37226(18) 0.46000(16) 0.0554(5) Uani 1 1 d .
S4 S -0.44647(19) -0.28340(19) 0.64814(17) 0.0593(5) Uani 1 1 d .
S5 S -0.47866(18) -0.41936(18) 0.25743(17) 0.0541(4) Uani 1 1 d .
S6 S -0.25734(19) -0.33127(17) 0.44750(16) 0.0534(4) Uani 1 1 d .
S7 S -0.3218(2) -0.42411(19) 0.05532(18) 0.0611(5) Uani 1 1 d .
S8 S -0.0683(2) -0.3064(2) 0.2843(2) 0.0688(6) Uani 1 1 d .
N1 N -0.1227(5) -0.0206(5) 0.1263(5) 0.0420(12) Uani 1 1 d .
N2 N -0.1333(6) 0.0708(5) -0.0924(5) 0.0520(14) Uani 1 1 d .
N3 N -0.0742(6) -0.1674(5) -0.0950(5) 0.0532(15) Uani 1 1 d .
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'
Ga Ga 0.2307 1.6083 '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'
N N 0.0061 0.0033 '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'
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
N3 Ga N3 180.0(4) . 2
N3 Ga N2 89.6(3) . 2
N3 Ga N2 90.4(3) 2 2
N3 Ga N2 90.4(3) . .
N3 Ga N2 89.6(3) 2 .
N2 Ga N2 180.0(4) 2 .
N3 Ga N1 90.2(2) . 2
N3 Ga N1 89.8(2) 2 2
N2 Ga N1 89.2(2) 2 2
N2 Ga N1 90.8(2) . 2
N3 Ga N1 89.8(2) . .
N3 Ga N1 90.2(2) 2 .
N2 Ga N1 90.8(2) 2 .
N2 Ga N1 89.2(2) . .
N1 Ga N1 180.0(3) 2 .
N1 C1 C2 122.6(6) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C7 122.0(6) . .
C3 C2 C1 121.0(6) . .
C7 C2 C1 117.0(6) . .
C2 C3 C4 118.4(7) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C3 C4 C5 119.5(7) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 121.9(7) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 119.5(8) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C2 C7 C6 118.6(7) . .
C2 C7 C8 118.8(6) . .
C6 C7 C8 122.5(7) . .
C9 C8 C7 119.0(6) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 N1 123.3(7) . .
C8 C9 H9 118.3 . .
N1 C9 H9 118.3 . .
N2 C10 S1 178.9(6) . .
N3 C11 S2 179.8(7) . .
C13 C12 S3 117.2(5) . .
C13 C12 I1 125.9(5) . .
S3 C12 I1 116.5(4) . .
C12 C13 S4 118.0(5) . .
C12 C13 I2 125.3(5) . .
S4 C13 I2 116.6(4) . .
C15 C14 S4 123.2(6) . .
C15 C14 S3 121.9(6) . .
S4 C14 S3 114.9(4) . .
C14 C15 S5 123.7(6) . .
C14 C15 S6 121.6(6) . .
S5 C15 S6 114.6(4) . .
C17 C16 S7 125.5(6) . .
C17 C16 S5 117.1(5) . .
S7 C16 S5 117.3(4) . .
C16 C17 S8 129.6(6) . .
C16 C17 S6 117.1(5) . .
S8 C17 S6 113.3(4) . .
C19 C18 S7 115.2(6) . .
C19 C18 H18A 108.5 . .
S7 C18 H18A 108.5 . .
C19 C18 H18B 108.5 . .
S7 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C18 C19 S8 115.4(5) . .
C18 C19 H19A 108.4 . .
S8 C19 H19A 108.4 . .
C18 C19 H19B 108.4 . .
S8 C19 H19B 108.4 . .
H19A C19 H19B 107.5 . .
C14 S3 C12 94.9(3) . .
C14 S4 C13 95.1(3) . .
C15 S5 C16 94.9(3) . .
C15 S6 C17 94.6(3) . .
C16 S7 C18 96.1(4) . .
C17 S8 C19 104.0(4) . .
C1 N1 C9 119.2(6) . .
C1 N1 Ga 120.0(4) . .
C9 N1 Ga 120.8(4) . .
C10 N2 Ga 164.5(6) . .
C11 N3 Ga 173.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga N3 2.001(6) .
Ga N3 2.001(6) 2
Ga N2 2.014(6) 2
Ga N2 2.014(6) .
Ga N1 2.081(5) 2
Ga N1 2.081(5) .
C1 N1 1.312(8) .
C1 C2 1.443(9) .
C1 H1 0.9300 .
C2 C3 1.388(10) .
C2 C7 1.410(10) .
C3 C4 1.408(10) .
C3 H3 0.9300 .
C4 C5 1.410(11) .
C4 H4 0.9300 .
C5 C6 1.363(11) .
C5 H5 0.9300 .
C6 C7 1.416(10) .
C6 H6 0.9300 .
C7 C8 1.425(9) .
C8 C9 1.350(10) .
C8 H8 0.9300 .
C9 N1 1.370(8) .
C9 H9 0.9300 .
C10 N2 1.152(8) .
C10 S1 1.624(7) .
C11 N3 1.163(8) .
C11 S2 1.616(7) .
C12 C13 1.308(10) .
C12 S3 1.752(7) .
C12 I1 2.093(7) .
C13 S4 1.743(7) .
C13 I2 2.084(6) .
C14 C15 1.373(9) .
C14 S4 1.731(7) .
C14 S3 1.740(8) .
C15 S5 1.737(7) .
C15 S6 1.750(8) .
C16 C17 1.330(10) .
C16 S7 1.750(7) .
C16 S5 1.761(7) .
C17 S8 1.740(7) .
C17 S6 1.758(7) .
C18 C19 1.507(12) .
C18 S7 1.794(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 S8 1.772(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
