Synthesis, structure, spectroscopic and electrochemical study of the paramagnetic compound [2-(η7-C7H7)-7,11-F2-2,1-closo-MoTeB10H8]
Fabrizia Fabrizi di Biani; Franco Laschi; Piero Zanello; George Ferguson; James Trotter; Gerald M. O'Riordan; Trevor R. Spalding; J. Chem. Soc., Dalton Trans.  (2001) 1520–1523; doi:10.1039/b008692o

data_7010413
_publ_section_title
;
 Synthesis, structure, spectroscopic and electrochemical study of the
 paramagnetic compound [2-(\h7-C7H7)-7,11-F2-2,1-closo-MoTeB10H8]
;
_journal_issue                   9
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1520
_journal_page_last               1523
_journal_paper_doi               10.1039/b008692o
_journal_year                    2001
_chemical_formula_moiety         'C7 H15 B10 F2 Mo Te'
_chemical_formula_sum            'C7 H15 B10 F2 Mo Te'
_chemical_formula_weight         468.83
_chemical_name_common            '[2-(_7-C7H7)-7,11-F2-2,1-MoTeB10H8]'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Paterson heavy-atom'
_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            4
_cell_length_a                   16.7598(18)
_cell_length_b                   12.5500(11)
_cell_length_c                   7.2607(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      18.0
_cell_volume                     1527.2(4)
_computing_cell_refinement       'Nonius Cad4'
_computing_data_collection       'Nonius Cad4'
_computing_data_reduction        NRCVAX-96
_computing_molecular_graphics
'NRCVAX-96, ORTEP (Johnson, 1976), PLATON (Spek, 2000)'
_computing_publication_material  'NRCVAX-96, SHELXL-97'
_computing_structure_refinement  'NRCVAX-96 and SHELXL-97'
_computing_structure_solution    'Paterson heavy-atom method'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       Theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1799
_diffrn_reflns_theta_full        26.88
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.729
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.7353
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1799
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1471
_reflns_number_total             1799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008692o.txt
_cod_data_source_block           9547
_cod_database_code               7010413