Compounds with the Electron-Rich [W6Cl18]2- Cluster Anion
Sonja Tragl; Markus Ströbele; Jochen Glaser; Cristian Vicent; Rosa Llusar; H.-Jürgen Meyer; Inorganic Chemistry 48 (2009) 3825–3831; doi:10.1021/ic8019843

data_4301935
_publ_contact_author
;
        H.-Juergen Meyer
        Institut fuer Anorganische Chemie
        Universitaet Tuebingen
        Ob dem Himmelreich 7
        72074 Tuebingen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5702'
_publ_contact_author_phone       '07071 29-76226'
_publ_section_title
;
Compounds with the Electron-Rich [W6Cl18]2- Cluster Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3825
_journal_page_last               3831
_journal_paper_doi               10.1021/ic8019843
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C32 H72 Cl18 N2 W6'
_chemical_formula_weight         2226.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.501(2)
_cell_length_b                   28.784(3)
_cell_length_c                   20.369(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.11
_cell_volume                     12020(2)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'phi 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  0.2031
_diffrn_reflns_av_sigmaI/netI    0.1104
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            131823
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    12.263
_exptl_absorpt_correction_T_max  0.2412
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red/X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.225
_refine_diff_density_min         -2.140
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                4299
_reflns_number_total             11806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019843_si_001_3.cif
_cod_data_source_block           (N(C4H9)4)2[W6Cl18]
_cod_database_code               4301935