Radical Salts of Bis(ethylenediseleno)tetrathiafulvalene with Paramagnetic Tris(oxalato)metalate Anions
Coronado, Eugenio; Curreli, Simona; Giménez-Saiz, Carlos; Gómez-García, Carlos J.; Alberola, Antonio; Inorganic Chemistry 45 (2006) 10815–10824; doi:10.1021/ic061494p

data_4333144
_publ_section_title
;
 Radical Salts of Bis(ethylenediseleno)tetrathiafulvalene with
 Paramagnetic Tris(oxalato)metalate Anions
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10815
_journal_page_last               10824
_journal_paper_doi               10.1021/ic061494p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '9(C10 H8 S4 Se4), 2(C6 Fe O12), 7(H2 O)'
_chemical_formula_sum            'C102 H86 Fe2 O31 S36 Se36'
_chemical_formula_weight         5916.13
_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                75.649(5)
_cell_angle_beta                 107.178(5)
_cell_angle_gamma                79.527(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6993(3)
_cell_length_b                   18.7564(4)
_cell_length_c                   18.7675(4)
_cell_measurement_reflns_used    269587
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3977.5(3)
_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_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1564
_diffrn_reflns_av_sigmaI/netI    0.1212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87950
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    8.959
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         18043
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0948P)^2^+15.7365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                9556
_reflns_number_total             18043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061494psup1.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4333144