#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001490.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_4001490
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 S12 Se4'
_chemical_formula_weight         1840.50
_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                100.8940(10)
_cell_angle_beta                 97.0140(10)
_cell_angle_gamma                99.1160(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7190(3)
_cell_length_b                   11.4100(3)
_cell_length_c                   11.4330(3)
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1338.98(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11346
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             863
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.6
_refine_diff_density_max         3.138
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+4.1255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4761
_reflns_number_total             6130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052199qsi20051128_120741.cif
_cod_data_source_block           4b
_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               4001490
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 0.0374(2) Uani 1 2 d S
C1 C -0.0807(7) 0.0228(6) 0.2424(6) 0.0423(14) Uani 1 1 d .
H1 H 0.0041 0.0617 0.2672 0.051 Uiso 1 1 calc R
C2 C -0.1631(7) 0.0142(6) 0.3309(6) 0.0424(14) Uani 1 1 d .
C3 C -0.1161(8) 0.0662(7) 0.4534(6) 0.0527(17) Uani 1 1 d .
H3 H -0.0315 0.1056 0.4778 0.063 Uiso 1 1 calc R
C4 C -0.1988(8) 0.0572(8) 0.5366(7) 0.0566(18) Uani 1 1 d .
H4 H -0.1703 0.0917 0.6178 0.068 Uiso 1 1 calc R
C5 C -0.3269(9) -0.0046(8) 0.4980(7) 0.061(2) Uani 1 1 d .
H5 H -0.3813 -0.0118 0.5547 0.073 Uiso 1 1 calc R
C6 C -0.3714(8) -0.0534(8) 0.3803(8) 0.0572(19) Uani 1 1 d .
H6 H -0.4563 -0.0921 0.3563 0.069 Uiso 1 1 calc R
C7 C -0.2884(7) -0.0453(6) 0.2933(6) 0.0439(14) Uani 1 1 d .
C8 C -0.3287(7) -0.0938(7) 0.1683(7) 0.0494(16) Uani 1 1 d .
H8 H -0.4120 -0.1358 0.1405 0.059 Uiso 1 1 calc R
C9 C -0.2467(7) -0.0790(6) 0.0896(6) 0.0473(15) Uani 1 1 d .
H9 H -0.2758 -0.1077 0.0076 0.057 Uiso 1 1 calc R
C10 C -0.2046(7) 0.1260(7) -0.1236(6) 0.0461(15) Uani 1 1 d .
C11 C -0.1111(6) -0.2648(6) -0.1563(5) 0.0386(13) Uani 1 1 d .
C12 C -0.7008(7) -0.3222(6) 0.6122(6) 0.0438(14) Uani 1 1 d .
C13 C -0.5986(7) -0.2777(6) 0.6972(6) 0.0454(15) Uani 1 1 d .
C14 C -0.5052(7) -0.3363(6) 0.5003(6) 0.0467(15) Uani 1 1 d .
C15 C -0.4282(7) -0.3586(6) 0.4158(6) 0.0478(15) Uani 1 1 d .
C16 C -0.3269(7) -0.3906(6) 0.2066(6) 0.0445(14) Uani 1 1 d .
C17 C -0.2252(7) -0.3464(6) 0.2931(6) 0.0456(15) Uani 1 1 d .
C18 C -0.1702(8) -0.4736(8) 0.0624(8) 0.062(2) Uani 1 1 d .
H18A H -0.1761 -0.5391 0.1058 0.074 Uiso 1 1 calc R
H18B H -0.1547 -0.5062 -0.0181 0.074 Uiso 1 1 calc R
C19 C -0.0583(8) -0.3763(9) 0.1250(8) 0.067(2) Uani 1 1 d .
H19A H -0.0485 -0.3146 0.0772 0.080 Uiso 1 1 calc R
H19B H 0.0182 -0.4118 0.1263 0.080 Uiso 1 1 calc R
I1 I -0.89017(5) -0.35863(4) 0.64356(4) 0.05068(15) Uani 1 1 d .
I2 I -0.60357(5) -0.22934(5) 0.88147(4) 0.05952(17) Uani 1 1 d .
S1 S -0.3028(2) 0.2095(2) -0.16637(19) 0.0661(6) Uani 1 1 d .
S2 S -0.1585(2) -0.39882(18) -0.24026(18) 0.0574(5) Uani 1 1 d .
S3 S -0.67104(19) -0.36696(19) 0.46494(16) 0.0529(4) Uani 1 1 d .
S4 S -0.44849(19) -0.2747(2) 0.65270(17) 0.0569(5) Uani 1 1 d .
S7 S -0.3204(2) -0.4224(2) 0.05111(17) 0.0573(5) Uani 1 1 d .
S8 S -0.0668(2) -0.3038(2) 0.2753(2) 0.0682(6) Uani 1 1 d .
N1 N -0.1212(5) -0.0226(5) 0.1272(5) 0.0398(11) Uani 1 1 d .
N2 N -0.1327(6) 0.0682(6) -0.0924(6) 0.0520(14) Uani 1 1 d .
N3 N -0.0762(6) -0.1680(5) -0.0957(5) 0.0485(13) Uani 1 1 d .
Se5 Se -0.49159(7) -0.42644(7) 0.25234(7) 0.0517(2) Uani 1 1 d .
Se6 Se -0.24892(7) -0.33044(7) 0.45634(7) 0.0515(2) 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'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 89.7(3) 2 .
N3 Ga N2 90.3(3) . .
N3 Ga N2 90.3(3) 2 2
N3 Ga N2 89.7(3) . 2
N2 Ga N2 180.0(5) . 2
N3 Ga N1 90.2(2) 2 2
N3 Ga N1 89.8(2) . 2
N2 Ga N1 90.5(2) . 2
N2 Ga N1 89.5(2) 2 2
N3 Ga N1 89.8(2) 2 .
N3 Ga N1 90.2(2) . .
N2 Ga N1 89.5(2) . .
N2 Ga N1 90.5(2) 2 .
N1 Ga N1 180.0(3) 2 .
N1 C1 C2 121.9(6) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C7 C2 C3 121.5(6) . .
C7 C2 C1 118.5(6) . .
C3 C2 C1 120.0(7) . .
C4 C3 C2 118.5(7) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C3 C4 C5 120.0(7) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 121.2(7) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 119.9(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C2 C7 C8 118.1(6) . .
C2 C7 C6 119.0(7) . .
C8 C7 C6 122.9(7) . .
C9 C8 C7 120.1(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 N1 121.9(6) . .
C8 C9 H9 119.1 . .
N1 C9 H9 119.1 . .
N2 C10 S1 178.8(7) . .
N3 C11 S2 179.7(6) . .
C13 C12 S3 116.4(5) . .
C13 C12 I1 125.4(5) . .
S3 C12 I1 117.9(4) . .
C12 C13 S4 117.4(5) . .
C12 C13 I2 125.1(5) . .
S4 C13 I2 117.1(4) . .
C15 C14 S3 122.4(6) . .
C15 C14 S4 123.8(6) . .
S3 C14 S4 113.8(4) . .
C14 C15 Se5 123.0(6) . .
C14 C15 Se6 121.9(6) . .
Se5 C15 Se6 115.0(4) . .
C17 C16 S7 124.7(5) . .
C17 C16 Se5 118.9(5) . .
S7 C16 Se5 116.4(4) . .
C16 C17 S8 127.8(5) . .
C16 C17 Se6 118.7(5) . .
S8 C17 Se6 113.5(4) . .
C19 C18 S7 114.0(6) . .
C19 C18 H18A 108.8 . .
S7 C18 H18A 108.8 . .
C19 C18 H18B 108.8 . .
S7 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C18 C19 S8 116.3(6) . .
C18 C19 H19A 108.2 . .
S8 C19 H19A 108.2 . .
C18 C19 H19B 108.2 . .
S8 C19 H19B 108.2 . .
H19A C19 H19B 107.4 . .
C14 S3 C12 96.3(3) . .
C13 S4 C14 95.9(3) . .
C16 S7 C18 96.4(4) . .
C17 S8 C19 105.0(4) . .
C1 N1 C9 119.4(6) . .
C1 N1 Ga 120.6(5) . .
C9 N1 Ga 119.8(4) . .
C10 N2 Ga 165.6(6) . .
C11 N3 Ga 174.0(5) . .
C15 Se5 C16 92.4(3) . .
C15 Se6 C17 92.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga N3 2.008(6) 2
Ga N3 2.008(6) .
Ga N2 2.009(6) .
Ga N2 2.009(6) 2
Ga N1 2.089(5) 2
Ga N1 2.089(5) .
C1 N1 1.313(8) .
C1 C2 1.429(9) .
C1 H1 0.9300 .
C2 C7 1.382(10) .
C2 C3 1.410(10) .
C3 C4 1.383(11) .
C3 H3 0.9300 .
C4 C5 1.415(12) .
C4 H4 0.9300 .
C5 C6 1.351(12) .
C5 H5 0.9300 .
C6 C7 1.419(9) .
C6 H6 0.9300 .
C7 C8 1.417(10) .
C8 C9 1.347(10) .
C8 H8 0.9300 .
C9 N1 1.374(9) .
C9 H9 0.9300 .
C10 N2 1.157(9) .
C10 S1 1.621(7) .
C11 N3 1.164(9) .
C11 S2 1.612(6) .
C12 C13 1.334(10) .
C12 S3 1.748(7) .
C12 I1 2.094(7) .
C13 S4 1.743(7) .
C13 I2 2.084(6) .
C14 C15 1.360(10) .
C14 S3 1.738(8) .
C14 S4 1.744(7) .
C15 Se5 1.878(7) .
C15 Se6 1.882(8) .
C16 C17 1.339(10) .
C16 S7 1.759(7) .
C16 Se5 1.906(7) .
C17 S8 1.738(7) .
C17 Se6 1.893(7) .
C18 C19 1.500(13) .
C18 S7 1.796(8) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 S8 1.780(9) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
