#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001488.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_4001488
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 Cr I4 N6 S12 Se4'
_chemical_formula_weight         1822.78
_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                100.9750(10)
_cell_angle_beta                 96.9050(10)
_cell_angle_gamma                98.813(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7248(2)
_cell_length_b                   11.3782(3)
_cell_length_c                   11.4166(3)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     1335.41(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12335
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    5.758
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.6
_refine_diff_density_max         1.271
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         7755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0441
_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)+(0.0611P)²+0.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                5559
_reflns_number_total             7755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052199qsi20051128_120741.cif
_cod_data_source_block           2b
_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               4001488
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
Cr Cr 0.0000 0.0000 0.0000 0.0337(2) Uani 1 2 d S
C1 C -0.0822(4) 0.0224(4) 0.2434(4) 0.0392(9) Uani 1 1 d .
H1 H 0.0026 0.0603 0.2681 0.047 Uiso 1 1 calc R
C2 C -0.1621(4) 0.0152(4) 0.3326(4) 0.0394(9) Uani 1 1 d .
C3 C -0.1177(5) 0.0670(5) 0.4550(4) 0.0472(11) Uani 1 1 d .
H3 H -0.0335 0.1069 0.4796 0.057 Uiso 1 1 calc R
C4 C -0.1988(5) 0.0584(5) 0.5381(5) 0.0545(13) Uani 1 1 d .
H4 H -0.1698 0.0936 0.6191 0.065 Uiso 1 1 calc R
C5 C -0.3262(5) -0.0035(6) 0.5014(5) 0.0567(14) Uani 1 1 d .
H5 H -0.3800 -0.0105 0.5588 0.068 Uiso 1 1 calc R
C6 C -0.3708(5) -0.0528(5) 0.3830(5) 0.0516(12) Uani 1 1 d .
H6 H -0.4552 -0.0923 0.3600 0.062 Uiso 1 1 calc R
C7 C -0.2896(4) -0.0448(4) 0.2936(4) 0.0406(10) Uani 1 1 d .
C8 C -0.3297(4) -0.0921(5) 0.1693(4) 0.0472(11) Uani 1 1 d .
H8 H -0.4133 -0.1321 0.1414 0.057 Uiso 1 1 calc R
C9 C -0.2461(4) -0.0792(5) 0.0899(4) 0.0455(11) Uani 1 1 d .
H9 H -0.2741 -0.1103 0.0079 0.055 Uiso 1 1 calc R
C10 C -0.2038(4) 0.1272(5) -0.1212(4) 0.0416(10) Uani 1 1 d .
C11 C -0.1120(4) -0.2626(4) -0.1561(4) 0.0374(9) Uani 1 1 d .
C12 C -0.7023(4) -0.3215(4) 0.6126(4) 0.0378(9) Uani 1 1 d .
C13 C -0.5998(4) -0.2779(4) 0.6979(4) 0.0404(10) Uani 1 1 d .
C14 C -0.5079(4) -0.3349(4) 0.5010(4) 0.0418(10) Uani 1 1 d .
C15 C -0.4301(4) -0.3587(4) 0.4159(4) 0.0421(10) Uani 1 1 d .
C16 C -0.3292(4) -0.3898(4) 0.2059(4) 0.0408(10) Uani 1 1 d .
C17 C -0.2268(4) -0.3463(4) 0.2927(4) 0.0410(10) Uani 1 1 d .
C18 C -0.1711(5) -0.4742(5) 0.0628(5) 0.0533(13) Uani 1 1 d .
H18A H -0.1771 -0.5391 0.1071 0.064 Uiso 1 1 calc R
H18B H -0.1563 -0.5081 -0.0178 0.064 Uiso 1 1 calc R
C19 C -0.0589(5) -0.3772(6) 0.1239(5) 0.0584(14) Uani 1 1 d .
H19A H -0.0486 -0.3162 0.0753 0.070 Uiso 1 1 calc R
H19B H 0.0173 -0.4135 0.1260 0.070 Uiso 1 1 calc R
I1 I -0.89061(3) -0.35826(3) 0.64448(3) 0.04306(10) Uani 1 1 d .
I2 I -0.60427(3) -0.22929(3) 0.88256(3) 0.05178(11) Uani 1 1 d .
S1 S -0.30409(13) 0.20890(16) -0.16675(12) 0.0610(4) Uani 1 1 d .
S2 S -0.16063(12) -0.39776(12) -0.23977(11) 0.0511(3) Uani 1 1 d .
S3 S -0.67369(11) -0.36654(13) 0.46573(10) 0.0467(3) Uani 1 1 d .
S4 S -0.45061(11) -0.27419(14) 0.65328(11) 0.0503(3) Uani 1 1 d .
S7 S -0.32057(12) -0.42116(14) 0.05182(11) 0.0520(3) Uani 1 1 d .
S8 S -0.06901(13) -0.30225(15) 0.27532(13) 0.0610(4) Uani 1 1 d .
N1 N -0.1212(3) -0.0214(3) 0.1275(3) 0.0378(8) Uani 1 1 d .
N2 N -0.1300(4) 0.0716(4) -0.0887(3) 0.0457(9) Uani 1 1 d .
N3 N -0.0770(4) -0.1663(4) -0.0956(3) 0.0432(9) Uani 1 1 d .
Se5 Se -0.49219(4) -0.42672(5) 0.25191(4) 0.04518(13) Uani 1 1 d .
Se6 Se -0.25024(4) -0.33046(5) 0.45643(4) 0.04478(13) 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'
Cr Cr 0.3209 0.6236 '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
N2 Cr N2 180.0(3) 2 .
N2 Cr N3 90.95(17) 2 2
N2 Cr N3 89.05(17) . 2
N2 Cr N3 89.05(17) 2 .
N2 Cr N3 90.95(17) . .
N3 Cr N3 180.0(3) 2 .
N2 Cr N1 90.88(15) 2 .
N2 Cr N1 89.12(15) . .
N3 Cr N1 89.79(14) 2 .
N3 Cr N1 90.21(14) . .
N2 Cr N1 89.12(15) 2 2
N2 Cr N1 90.88(15) . 2
N3 Cr N1 90.21(14) 2 2
N3 Cr N1 89.79(14) . 2
N1 Cr N1 180.0(3) . 2
N1 C1 C2 123.6(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C7 121.0(4) . .
C3 C2 C1 121.8(4) . .
C7 C2 C1 117.3(4) . .
C4 C3 C2 119.7(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 120.4(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 120.5(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.8(5) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C2 118.4(4) . .
C8 C7 C6 123.9(4) . .
C2 C7 C6 117.7(4) . .
C9 C8 C7 120.0(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 N1 121.8(4) . .
C8 C9 H9 119.1 . .
N1 C9 H9 119.1 . .
N2 C10 S1 178.2(5) . .
N3 C11 S2 179.5(5) . .
C13 C12 S3 116.8(3) . .
C13 C12 I1 125.3(3) . .
S3 C12 I1 117.5(2) . .
C12 C13 S4 117.6(3) . .
C12 C13 I2 125.3(3) . .
S4 C13 I2 116.9(2) . .
C15 C14 S3 122.4(4) . .
C15 C14 S4 123.3(4) . .
S3 C14 S4 114.3(2) . .
C14 C15 Se5 123.3(4) . .
C14 C15 Se6 122.1(4) . .
Se5 C15 Se6 114.6(2) . .
C17 C16 S7 123.9(3) . .
C17 C16 Se5 118.9(3) . .
S7 C16 Se5 117.1(2) . .
C16 C17 S8 128.2(3) . .
C16 C17 Se6 118.7(3) . .
S8 C17 Se6 113.1(2) . .
C19 C18 S7 113.9(4) . .
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 115.4(3) . .
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 . .
C12 S3 C14 95.8(2) . .
C13 S4 C14 95.5(2) . .
C16 S7 C18 97.0(2) . .
C17 S8 C19 104.8(2) . .
C1 N1 C9 118.8(4) . .
C1 N1 Cr 121.5(3) . .
C9 N1 Cr 119.7(3) . .
C10 N2 Cr 168.0(4) . .
C11 N3 Cr 173.9(3) . .
C15 Se5 C16 92.69(19) . .
C15 Se6 C17 92.45(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr N2 1.989(4) 2
Cr N2 1.989(4) .
Cr N3 1.992(4) 2
Cr N3 1.992(4) .
Cr N1 2.089(3) .
Cr N1 2.089(3) 2
C1 N1 1.313(5) .
C1 C2 1.414(6) .
C1 H1 0.9300 .
C2 C3 1.402(6) .
C2 C7 1.409(6) .
C3 C4 1.369(6) .
C3 H3 0.9300 .
C4 C5 1.412(7) .
C4 H4 0.9300 .
C5 C6 1.358(7) .
C5 H5 0.9300 .
C6 C7 1.426(6) .
C6 H6 0.9300 .
C7 C8 1.407(6) .
C8 C9 1.361(6) .
C8 H8 0.9300 .
C9 N1 1.377(5) .
C9 H9 0.9300 .
C10 N2 1.155(6) .
C10 S1 1.627(5) .
C11 N3 1.159(6) .
C11 S2 1.620(5) .
C12 C13 1.340(6) .
C12 S3 1.735(4) .
C12 I1 2.088(4) .
C13 S4 1.734(4) .
C13 I2 2.083(4) .
C14 C15 1.370(6) .
C14 S3 1.740(5) .
C14 S4 1.742(5) .
C15 Se5 1.881(5) .
C15 Se6 1.891(4) .
C16 C17 1.348(6) .
C16 S7 1.744(4) .
C16 Se5 1.894(4) .
C17 S8 1.736(4) .
C17 Se6 1.894(4) .
C18 C19 1.500(8) .
C18 S7 1.796(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 S8 1.800(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
