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

data_4309510
_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_formula_moiety         'C12 H24 Cl O10 Tl'
_chemical_formula_sum            'C12 H24 Cl O10 Tl'
_chemical_formula_weight         568.13
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.50
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.477(2)
_cell_length_b                   8.6688(4)
_cell_length_c                   22.343(2)
_cell_measurement_reflns_used    37536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      1.83
_cell_volume                     3655.7(5)
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  '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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37536
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.042
_exptl_absorpt_correction_T_max  0.3680
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         8090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                6418
_reflns_number_total             8090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050547ksi20050408_084135.cif
_cod_data_source_block           Tl(18crown6)ClO4
_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:

'_exptl_crystal_density_meas' value 'unknown' was changed to '?' -
the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3655.72
_cod_database_code               4309510