A new thallium‒thiolate coordination environment as found in the polymer [{Tl7(Sthff )6}n][PF6]n (HSthff = tetrahydrofurfurylthiol)
Barclay, J. Elaine; Evans, David J.; Davies, Sian C.; Hughes, David L.; Sobota, Piotr; Journal of the Chemical Society, Dalton Transactions  (1999) 1533–; doi:10.1039/a902193k

data_7027395
_publ_section_title
;
 A new thallium--thiolate coordination environment as found in the polymer
 [{Tl7(Sthff&#x200A;)6}n][PF6]n
 (HSthff&#x2005;=&#x2005;tetrahydrofurfurylthiol)
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1533
_journal_paper_doi               10.1039/a902193k
_journal_year                    1999
_chemical_formula_moiety         'C30 H54 O6 S6 Tl7, F6 P'
_chemical_formula_structural     '[(Tl7 {SCH2(C4H7O)}6)n] (PF6)n'
_chemical_formula_sum            'C30 H54 F6 O6 P S6 Tl7'
_chemical_formula_weight         2278.65
_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                 97.404(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.401(2)
_cell_length_b                   23.660(2)
_cell_length_c                   15.2958(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      9
_cell_measurement_theta_min      7
_cell_volume                     5168.2(9)
_computing_cell_refinement       'CAD4/EXPRESS, Enraf-Nonius (1992)'
_computing_data_collection       'CAD4/EXPRESS, Enraf-Nonius (1992)'
_computing_data_reduction        'CAD4 processing, (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP, Unitek, Windows Draw'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'scintillation counter; \w/\q scans'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5054
_diffrn_reflns_theta_max         20.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        32.0
_diffrn_standards_interval_time  10000
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.071
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   'semi-empirical psi-scans'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_description       needles
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.955
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1328
_refine_ls_wR_factor_obs         0.0873
_reflns_number_observed          1683
_reflns_number_total             4819
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            902193ksup1.cif
_cod_data_source_block           devan13
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0279P)^2^] 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^)+(0.0279P)^2^]
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        5168.4(10)
_cod_original_sg_symbol_H-M      'P 1 21/n 1, (equiv. to no. 14)'
_cod_database_code               7027395