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_4301936
_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_moiety         (N(n-C3H7)4)2[W6Cl18]
_chemical_formula_sum            'C24 H56 Cl18 N2 W6'
_chemical_formula_weight         2113.91
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.763(10)
_cell_angle_beta                 79.185(11)
_cell_angle_gamma                85.268(11)
_cell_formula_units_Z            1
_cell_length_a                   8.7736(9)
_cell_length_b                   12.6243(11)
_cell_length_c                   12.7549(12)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.36
_cell_volume                     1255.2(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      210(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11820
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    14.671
_exptl_absorpt_correction_T_max  0.1698
_exptl_absorpt_correction_T_min  0.0658
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red/X-Shape
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.871
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                4112
_reflns_number_total             4506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8019843_si_001_4.cif
_cod_data_source_block           (N(C3H7)4)2[W6Cl18]
_cod_database_code               4301936