Tuning intermolecular magnetic exchange interactions in the solids C(x)F(2)(x)(CNSSS)(2)(AsF(6))(2): structural, EPR, and magnetic characterization of dimeric (x = 2, 4) diradicals.
Decken, Andreas; Ebdah, Mohammad; Kowalczyk, Radoslaw M.; Landee, Christopher P.; McInnes, Eric J. L.; Passmore, Jack; Shuvaev, Konstantin V.; Thompson, Laurence K.; Inorganic chemistry 46 (2007) 7756–7766; doi:10.1021/ic062475i

data_4333217
_publ_section_title
;
 Tuning intermolecular magnetic exchange interactions in the solids
 C(x)F(2)(x)(CNSSS)(2)(AsF(6))(2): structural, EPR, and magnetic
 characterization of dimeric (x = 2, 4) diradicals.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7756
_journal_page_last               7766
_journal_paper_doi               10.1021/ic062475i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C4 As2 F16 N2 S6'
_chemical_formula_weight         722.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.962(2)
_cell_angle_beta                 96.885(2)
_cell_angle_gamma                107.436(2)
_cell_formula_units_Z            1
_cell_length_a                   6.5314(7)
_cell_length_b                   7.5658(9)
_cell_length_c                   9.6048(11)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.91
_cell_volume                     436.56(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    4.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0412
_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/[\s^2^(Fo^2^)+(0.0921P)^2^+0.3827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                1342
_reflns_number_total             1421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062475isup1.cif
_cod_data_source_block           jp
_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 

 Adding full bibliography for 4333217--4333218.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333217