New Charge Transfer Salts Based on Bis(ethylenedithio)tetrathiafulvalene (ET) and Ferro- or Antiferromagnetic Oxalato-Bridged Dinuclear Anions: Syntheses, Structures and Magnetism of ET5[MM'(C2O4)(NCS)8] with MM' = CrIIIFeIII, CrIIICrIII
Smaïl Triki; Florence Bérézovsky; Jean Sala Pala; Carlos J. Gómez-García; Eugenio Coronado; Karine Costuas; Jean-François Halet; Inorganic Chemistry 40 (2001) 5127–5132; doi:10.1021/ic010197b

data_4320291
_publ_contact_author_address     ' '
_publ_contact_author_email       triki@univ-brest.fr
_publ_contact_author_fax         '33 2 98 01 70 01'
_publ_contact_author_name
; 
TRIKI Smail 
;
_publ_contact_author_phone       '33 2 98 01 61 46'
_publ_section_title
;
 New Charge Transfer Salts Based on Bis(ethylenedithio)tetrathiafulvalene
 (ET) and Ferro- or Antiferromagnetic Oxalato-Bridged Dinuclear Anions:
 Syntheses, Structures and Magnetism of ET5[MM'(C2O4)(NCS)8] with MM' =
 CrIIIFeIII, CrIIICrIII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5127
_journal_page_last               5132
_journal_paper_doi               10.1021/ic010197b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         C60H40N8O4S48Cr2
_chemical_formula_sum            'C60 H40 Cr2 N8 O4 S48'
_chemical_formula_weight         2580.10
_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'
_audit_creation_date             26-04-01
_cell_angle_alpha                109.89(3)
_cell_angle_beta                 97.93(3)
_cell_angle_gamma                97.47(3)
_cell_formula_units_Z            1
_cell_length_a                   12.660(5)
_cell_length_b                   12.812(7)
_cell_length_c                   16.290(5)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296
_cell_measurement_theta_max      9.76
_cell_measurement_theta_min      4.78
_cell_volume                     2416.0(19)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10990
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.324
_refine_ls_abs_structure_details ' ? '
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   8.863
_refine_ls_goodness_of_fit_ref   1.664
_refine_ls_hydrogen_treatment    refxyz_U=1.3_x_bonding_atom
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     549
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.259
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/esd_mean        0.010
_refine_ls_shift/su_max          0.346
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.337
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                3119
_reflns_number_total             10505
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic010197b.cif
_cod_data_source_block           (ET)5[Cr2(ox)(NCS)8]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2416(4)
_cod_original_formula_sum        C60H40N8O4S48Cr2
_cod_database_code               4320291