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_4115098
_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, C42 H30 Ta'
_chemical_formula_sum            'C60 H66 N2 Na O6 Ta'
_chemical_formula_weight         1115.09
_chemical_name_common            2
_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                118.511(6)
_cell_angle_beta                 105.512(7)
_cell_angle_gamma                95.155(7)
_cell_formula_units_Z            2
_cell_length_a                   13.361(6)
_cell_length_b                   14.950(6)
_cell_length_c                   15.172(7)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    173(2)
_cell_volume                     2479.9(19)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega 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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       15
_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            16406
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.664277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.346
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                6844
_reflns_number_total             8639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020725y_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2480(2)
_cod_database_code               4115098