Thallium(I)- and organothallium(III)-substituted mono-, bis- and tris-tetrazoles: synthesis and supramolecular structures
Bhandari, Sonali; Mahon, Mary F.; Molloy, Kieran C.; Palmer, Julie S.; Sayers, Stephen F.; Journal of the Chemical Society, Dalton Transactions  (2000) 1053–; doi:10.1039/a910235n

data_7009305
_publ_section_title
;
 Thallium(I)- and organothallium(III)-substituted mono-, bis- and
 tris-tetrazoles: synthesis and supramolecular structures
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1053
_journal_paper_doi               10.1039/a910235n
_journal_year                    2000
_chemical_formula_sum            'C13 H24 N5 O6 Tl'
_chemical_formula_weight         550.74
_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                 104.41(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.922(2)
_cell_length_b                   8.500(1)
_cell_length_c                   19.517(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1915.6(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1710
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    8.469
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.822
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.192
_refine_ls_goodness_of_fit_obs   1.192
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.223
_refine_ls_restrained_S_obs      1.192
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_obs          0.0761
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+100.9920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2024
_refine_ls_wR_factor_obs         0.1972
_reflns_number_observed          1705
_reflns_number_total             1710
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a910235n.txt
_cod_data_source_block           kcm5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+100.9920P] 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^)+(0.0808P)^2^+100.9920P] 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        1915.6
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009305