Tris(η4-naphthalene)- and Tris(1-4-η4-anthracene)tantalate(1-): First Homoleptic Arene Complexes of Anionic Tantalum1
William W. Brennessel; John E. Ellis; Marie K. Pomije; Victor J. Sussman; Eugenijus Urnezius; Victor G. Young; Journal of the American Chemical Society 124 (2002) 10258–10259; doi:10.1021/ja020725y

data_4115097
_publ_section_title
;
 Tris(\h4-naphthalene)- and Tris(1-4-\h4-anthracene)tantalate(1-): First
 Homoleptic Arene Complexes of Anionic Tantalum1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10258
_journal_page_last               10259
_journal_paper_doi               10.1021/ja020725y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C18 H36 N2 Na O6, C30 H24 Ta'
_chemical_formula_sum            'C48 H60 N2 Na O6 Ta'
_chemical_formula_weight         964.92
_chemical_name_common            1
_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                70.564(1)
_cell_angle_beta                 63.203(1)
_cell_angle_gamma                82.918(1)
_cell_formula_units_Z            2
_cell_length_a                   13.397(1)
_cell_length_b                   13.501(1)
_cell_length_c                   14.046(1)
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    173(2)
_cell_volume                     2137.4(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19538
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.822348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                7980
_reflns_number_total             9640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020725y_1.cif
_cod_data_source_block           1
_cod_database_code               4115097