#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001485.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_4001485
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                88.374(2)
_cell_angle_beta                 75.559(2)
_cell_angle_gamma                80.950(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9829(5)
_cell_length_b                   10.4011(5)
_cell_length_c                   13.7363(8)
_cell_measurement_reflns_used    4259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     1363.94(12)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8222
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    5.638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.690
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0472
_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)+(0.0524P)²+0.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3391
_reflns_number_total             5027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052199qsi20051128_120741.cif
_cod_data_source_block           2a
_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               4001485
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 0.0435(4) Uani 1 2 d S
C1 C -0.1644(9) -0.2174(8) -0.0093(6) 0.058(2) Uani 1 1 d .
H1 H -0.1978 -0.1621 -0.0552 0.070 Uiso 1 1 calc R
C2 C -0.2113(9) -0.3330(8) 0.0098(7) 0.063(2) Uani 1 1 d .
H2 H -0.2751 -0.3556 -0.0233 0.076 Uiso 1 1 calc R
C3 C -0.1641(8) -0.4196(7) 0.0796(6) 0.0527(19) Uani 1 1 d .
C4 C -0.2086(9) -0.5394(8) 0.1040(7) 0.065(2) Uani 1 1 d .
H4 H -0.2736 -0.5655 0.0737 0.078 Uiso 1 1 calc R
C5 C -0.1592(9) -0.6179(7) 0.1707(7) 0.066(2) Uani 1 1 d .
H5 H -0.1887 -0.6983 0.1848 0.079 Uiso 1 1 calc R
C6 C -0.0624(10) -0.5793(7) 0.2199(7) 0.071(3) Uani 1 1 d .
H6 H -0.0300 -0.6332 0.2671 0.085 Uiso 1 1 calc R
C7 C -0.0177(10) -0.4631(7) 0.1975(6) 0.063(2) Uani 1 1 d .
H7 H 0.0461 -0.4377 0.2293 0.075 Uiso 1 1 calc R
C8 C -0.0667(8) -0.3795(7) 0.1264(5) 0.0465(17) Uani 1 1 d .
C9 C -0.0236(8) -0.2575(6) 0.1024(5) 0.0482(18) Uani 1 1 d .
H9 H 0.0398 -0.2312 0.1342 0.058 Uiso 1 1 calc R
C10 C -0.0404(8) 0.0442(7) 0.2308(6) 0.0473(18) Uani 1 1 d .
C11 C -0.3051(8) 0.1486(7) 0.0299(5) 0.0472(18) Uani 1 1 d .
C12 C -0.2383(8) 0.4030(7) -0.3901(6) 0.0500(18) Uani 1 1 d .
C13 C -0.3465(8) 0.4477(7) -0.3120(6) 0.0499(18) Uani 1 1 d .
C14 C -0.3855(8) 0.5945(7) -0.4599(6) 0.0490(18) Uani 1 1 d .
C15 C -0.4351(8) 0.6895(6) -0.5181(5) 0.0459(17) Uani 1 1 d .
C16 C -0.4682(9) 0.8705(8) -0.6596(6) 0.059(2) Uani 1 1 d .
C17 C -0.5780(8) 0.9107(7) -0.5801(6) 0.0518(19) Uani 1 1 d .
C18 C -0.6161(11) 1.0057(9) -0.7764(8) 0.083(3) Uani 1 1 d .
H18A H -0.6192 1.0421 -0.8418 0.099 Uiso 1 1 calc R
H18B H -0.6670 0.9324 -0.7663 0.099 Uiso 1 1 calc R
C19 C -0.6853(10) 1.1057(8) -0.6975(8) 0.077(3) Uani 1 1 d .
H19A H -0.7775 1.1397 -0.7066 0.093 Uiso 1 1 calc R
H19B H -0.6316 1.1771 -0.7067 0.093 Uiso 1 1 calc R
I1 I -0.08942(6) 0.23895(5) -0.39072(4) 0.05829(18) Uani 1 1 d .
I2 I -0.38798(6) 0.37129(5) -0.16720(4) 0.05472(18) Uani 1 1 d .
S1 S -0.0645(3) 0.0633(3) 0.35016(17) 0.0785(8) Uani 1 1 d .
S2 S -0.4579(2) 0.2407(2) 0.0537(2) 0.0787(8) Uani 1 1 d .
S3 S -0.2343(2) 0.48161(19) -0.50471(15) 0.0574(5) Uani 1 1 d .
S4 S -0.4691(2) 0.57475(19) -0.33400(15) 0.0567(5) Uani 1 1 d .
S7 S -0.4367(3) 0.9498(3) -0.77461(19) 0.0825(8) Uani 1 1 d .
S8 S -0.7042(2) 1.04809(19) -0.56928(18) 0.0655(6) Uani 1 1 d .
N1 N -0.0698(6) -0.1784(5) 0.0363(4) 0.0456(14) Uani 1 1 d .
N2 N -0.0183(7) 0.0316(5) 0.1448(5) 0.0544(16) Uani 1 1 d .
N3 N -0.1962(7) 0.0878(6) 0.0156(5) 0.0540(16) Uani 1 1 d .
Se5 Se -0.34921(9) 0.71413(8) -0.65258(6) 0.0596(2) Uani 1 1 d .
Se6 Se -0.60262(8) 0.80335(7) -0.46481(6) 0.0513(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
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 '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'
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 180.00(7) . 2
N2 Cr N3 90.4(3) . 2
N2 Cr N3 89.6(3) 2 2
N2 Cr N3 89.6(3) . .
N2 Cr N3 90.4(3) 2 .
N3 Cr N3 180.00(18) 2 .
N2 Cr N1 90.8(2) . 2
N2 Cr N1 89.2(2) 2 2
N3 Cr N1 90.4(2) 2 2
N3 Cr N1 89.6(2) . 2
N2 Cr N1 89.2(2) . .
N2 Cr N1 90.8(2) 2 .
N3 Cr N1 89.6(2) 2 .
N3 Cr N1 90.4(2) . .
N1 Cr N1 180.0(4) 2 .
C2 C1 N1 122.8(7) . .
C1 C2 C3 120.5(8) . .
C4 C3 C8 119.4(8) . .
C4 C3 C2 123.8(8) . .
C8 C3 C2 116.7(7) . .
C5 C4 C3 121.1(8) . .
C4 C5 C6 120.7(8) . .
C7 C6 C5 119.3(8) . .
C6 C7 C8 121.1(9) . .
C9 C8 C3 119.1(7) . .
C9 C8 C7 122.4(7) . .
C3 C8 C7 118.5(7) . .
N1 C9 C8 122.7(7) . .
N2 C10 S1 177.5(8) . .
N3 C11 S2 177.1(8) . .
C13 C12 S3 116.4(6) . .
C13 C12 I1 126.3(6) . .
S3 C12 I1 117.0(4) . .
C12 C13 S4 117.8(6) . .
C12 C13 I2 126.3(5) . .
S4 C13 I2 115.8(4) . .
C15 C14 S4 122.6(6) . .
C15 C14 S3 123.2(6) . .
S4 C14 S3 114.3(4) . .
C14 C15 Se5 124.0(5) . .
C14 C15 Se6 120.3(6) . .
Se5 C15 Se6 115.7(3) . .
C17 C16 S7 123.8(6) . .
C17 C16 Se5 119.9(6) . .
S7 C16 Se5 116.0(5) . .
C16 C17 S8 128.7(6) . .
C16 C17 Se6 117.4(6) . .
S8 C17 Se6 113.9(4) . .
C19 C18 S7 111.9(7) . .
C18 C19 S8 114.8(6) . .
C14 S3 C12 95.7(4) . .
C13 S4 C14 95.8(4) . .
C16 S7 C18 97.9(4) . .
C17 S8 C19 104.2(4) . .
C9 N1 C1 118.2(6) . .
C9 N1 Cr 121.6(5) . .
C1 N1 Cr 120.2(5) . .
C10 N2 Cr 173.3(7) . .
C11 N3 Cr 172.6(7) . .
C15 Se5 C16 93.1(3) . .
C15 Se6 C17 92.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr N2 1.983(7) .
Cr N2 1.983(7) 2
Cr N3 1.989(6) 2
Cr N3 1.989(6) .
Cr N1 2.087(6) 2
Cr N1 2.087(6) .
C1 C2 1.352(11) .
C1 N1 1.370(10) .
C2 C3 1.413(11) .
C3 C4 1.393(10) .
C3 C8 1.409(10) .
C4 C5 1.343(12) .
C5 C6 1.419(12) .
C6 C7 1.355(11) .
C7 C8 1.416(11) .
C8 C9 1.408(10) .
C9 N1 1.327(9) .
C10 N2 1.155(9) .
C10 S1 1.610(8) .
C11 N3 1.142(9) .
C11 S2 1.630(8) .
C12 C13 1.351(10) .
C12 S3 1.748(8) .
C12 I1 2.078(7) .
C13 S4 1.729(7) .
C13 I2 2.088(7) .
C14 C15 1.364(10) .
C14 S4 1.744(8) .
C14 S3 1.748(7) .
C15 Se5 1.861(7) .
C15 Se6 1.884(7) .
C16 C17 1.361(11) .
C16 S7 1.743(8) .
C16 Se5 1.872(8) .
C17 S8 1.733(7) .
C17 Se6 1.899(8) .
C18 C19 1.483(13) .
C18 S7 1.800(11) .
C19 S8 1.818(9) .
