Homoleptic Bismuth and Antimony Complexes of the Tripodal [Te(NtBu)3]2- Anion
Tristram Chivers; Masood Parvez; Gabriele Schatte; Glenn P. A. Yap; Inorganic Chemistry 38 (1999) 1380–1381; doi:10.1021/ic9814322

data_4321892
_publ_section_title
;
 Homoleptic Bismuth and Antimony Complexes of the Tripodal [Te(NtBu)3]2-
 Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1380
_journal_page_last               1381
_journal_paper_doi               10.1021/ic9814322
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C24 H54 Li N6 Sb Te2'
_chemical_formula_weight         810.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_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                 101.16(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.988(3)
_cell_length_b                   17.753(2)
_cell_length_c                   19.456(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3384.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1712
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6277
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.525
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.2118
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+56.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                2228
_reflns_number_total             5911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9814322_2.cif
_cod_data_source_block           b/Li{Sb[Te(NtBu)3]2}
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+56.5200P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+56.5200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3384.7(12)
_cod_database_code               4321892