Lone Pair Effect in Thallium(I) Macrocyclic Compounds
Anja-Verena Mudring; Franziska Rieger; Inorganic Chemistry 44 (2005) 6240–6243; doi:10.1021/ic050547k

data_4309511
_publ_contact_author_address
;
        Institut f\"ur Anorganische Chemie
        Universit\"at zu K\"oln
        Greinstra\&se 6
        D-50939 K\"oln
        Germany
;
_publ_contact_author_email       a.mudring@uni-koeln.de
_publ_contact_author_fax         '+49 221 470 5083'
_publ_contact_author_name
;
        Dr. A. Mudring
;
_publ_contact_author_phone       '+49 221 470 3921'
_publ_section_title
;
Lone Pair Effect in Thallium(I) Macrocyclic Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6240
_journal_page_last               6243
_journal_paper_doi               10.1021/ic050547k
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'as described'
_chemical_formula_sum            'C12 H24 I4 O6 Tl2'
_chemical_formula_weight         1180.65
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.968(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4090(7)
_cell_length_b                   21.104(2)
_cell_length_c                   14.6444(13)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      1.72
_cell_volume                     2542.4(4)
_computing_molecular_graphics    'DIAMOND (CrystalImpact'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe IPDS II'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27992
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    17.538
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.085
_exptl_crystal_F_000             2072
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.650
_refine_ls_goodness_of_fit_obs   0.647
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.650
_refine_ls_restrained_S_obs      0.647
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+96.6910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          4466
_reflns_number_total             5660
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic050547ksi20050408_084146.cif
_cod_data_source_block           Tl(18crown6)TlI4
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value 'not determined' changed to '?' - value
is undefined or not given.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+96.6910P] 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^)+(0.0734P)^2^+96.6910P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4309511