A novel cage organotellurate(iv) macrocyclic host encapsulating a bromide anion guest: [Li(THF)4][{(PriTe)12O16Br4{Li(THF)Br}4}Br]·2THF
Citeau, Hélène; Kirschbaum, Kristin; Conrad, Olaf; Giolando, Dean M.; Chemical Communications  (2001) 2006–; doi:10.1039/b107147p

data_7115024
_publ_section_title
;
 A novel cage organotellurate(iv) macrocyclic host encapsulating a bromide
 anion guest: [Li(THF)4][{(PriTe)12O16Br4{Li(THF)Br}4}Br]&#x00B7;2THF
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2006
_journal_paper_doi               10.1039/b107147p
_journal_year                    2001
_chemical_formula_sum            'C76 H140 Br9 Li5 O26 Te12'
_chemical_formula_weight         3754.97
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 116.5720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1957(4)
_cell_length_b                   27.6216(8)
_cell_length_c                   16.0219(3)
_cell_measurement_temperature    140(2)
_cell_volume                     6014.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43781
_diffrn_reflns_theta_full        29.92
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.910
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3516
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         28382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                22614
_reflns_number_total             28382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107147p.txt
_cod_data_source_block           kk
_cod_database_code               7115024