A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional Antiferromagnet to Spin Ladder
Benoît Domercq; Claude Coulon; Marc Fourmigué; Inorganic Chemistry 40 (2001) 371–378; doi:10.1021/ic000550y

data_4319153
_publ_section_title
;
 A Density Functional Study of the Highly Adaptable Molecular Structure of
 Mo(V) and W(V) Dithiolene Complexes: From Three-Dimensional
 Antiferromagnet to Spin Ladder
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              371
_journal_page_last               378
_journal_paper_doi               10.1021/ic000550y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C13 H10 S3 Se2 W, As F6'
_chemical_formula_sum            'C13 H10 As F6 S3 Se2 W'
_chemical_formula_weight         793.08
_chemical_name_common            'Cp~2~W(dsit), AsF~6~'
_chemical_name_systematic
; 
 [2,3-diselenato-4,5-dithiole-2-thione]bis[h-cyclopentadienyl]
 tungsten[V], hexafluoroarsenate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.934(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8442(7)
_cell_length_b                   15.9923(13)
_cell_length_c                   17.6594(16)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      1.7
_cell_volume                     1932.6(3)
_computing_cell_refinement       'SELECT (Stoe IPDS)'
_computing_data_collection       'EXPOSE (Stoe IPDS)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS)'
_computing_molecular_graphics    'DIAMOND 2.1a (Brandenburg, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Rotation, \D\Y = 1.4'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12078
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    11.818
_exptl_absorpt_correction_T_max  0.4435
_exptl_absorpt_correction_T_min  0.0943
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Faceit, Stoe-IPDS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.462
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.873
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                2308
_reflns_number_total             3009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000550y_5.cif
_cod_data_source_block           wdsas
_cod_database_code               4319153