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
Hervé, Katel; Cador, Olivier; Golhen, Stéphane; Costuas, Karine; Halet, Jean-François; Shirahata, Takashi; Muto, Tsuyoshi; Imakubo, Tatsuro; Miyazaki, Akira; Ouahab, Lahcène; Chemistry of Materials 18 (2006) 790–; doi:10.1021/cm052199q

data_4001490
_publ_section_title
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 Iodine Substituted Tetrathiafulvalene Radical Cation Salts with
 [M(isoq)2(NCS)4]-Anions where M = CrIII, GaIII:&#x00A0; Role of
 I&#x00B7;&#x00B7;&#x00B7;S and S&#x00B7;&#x00B7;&#x00B7;S Contacts on
 Structural and Magnetic Properties
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_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/[\s^2^(Fo^2^)+(0.0843P)^2^+4.1255P] where P=(Fo^2^+2Fc^2^)/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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001490