Thallium π-Cation Complexation by Calix[4]tubes: 205Tl NMR and X-ray Evidence
Susan E. Matthews; Nicholas H. Rees; Vitor Felix; Michael G. B. Drew; Paul D. Beer; Inorganic Chemistry 42 (2003) 729–734; doi:10.1021/ic025884x

data_4313053
_publ_section_title
;
 Thallium \p-Cation Complexation by Calix[4]tubes: 205Tl NMR and X-ray
 Evidence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              729
_journal_page_last               734
_journal_paper_doi               10.1021/ic025884x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C128 H184 F12 O8 P2 Tl2'
_chemical_formula_weight         2549.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.839(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.027(12)
_cell_length_b                   22.622(14)
_cell_length_c                   18.669(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8137(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7332
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1009
_refine_ls_shift/su_max          0.601
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+5.8424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2433
_reflns_number_gt                4822
_reflns_number_total             7332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025884x-2_s1.cif
_cod_data_source_block           tl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1211P)^2^+5.8424P] 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^)+(0.1211P)^2^+5.8424P] 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        8137(16)
_cod_database_code               4313053