[Fe(qdt)<small><sub>2</sub></small>]<small><sup>−</sup></small> salts; an undimerised Fe<small><sup>III</sup></small> bisdithiolene complex stabilised by cation interactions
D. Simão; J. A. Ayllón; S. Rabaça; M. J. Figueira; I. C. Santos; R. T. Henriques; M. Almeida; CrystEngComm 8 (2006) 658–; doi:10.1039/b602268e

data_7203318
_publ_section_title
;
 [Fe(qdt)<small><sub>2</sub></small>]<small><sup>&#x2212;</sup></small>
 salts; an undimerised Fe<small><sup>III</sup></small> bisdithiolene
 complex stabilised by cation interactions
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              658
_journal_paper_doi               10.1039/b602268e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C32 H16 Fe2 N8 S8, 2(C24 H20 As)'
_chemical_formula_sum            'C80 H56 As2 Fe2 N8 S8'
_chemical_formula_weight         1647.43
_chemical_name_common            (Ph)4As(Fe(qdt)2)
_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                100.228(9)
_cell_angle_beta                 91.538(8)
_cell_angle_gamma                100.917(8)
_cell_formula_units_Z            1
_cell_length_a                   10.6406(12)
_cell_length_b                   11.3943(10)
_cell_length_c                   15.4041(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1801.1(3)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'SCHAKAL (Keller, 1989), Ortep3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  cad4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7330
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time  3600
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan (North,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                4077
_reflns_number_total             7053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602268e.txt
_cod_data_source_block           II
_cod_database_code               7203318