Bis(η^6^-toluene)thallium(I) 7,8,9,10,11,12-Hexabromo-<i>closo</i>-1-carbadodecaborate: a Halocarborane-Bridged Dimer with Heavy Metal‒Arene Interactions
Mathur, Rajeev S.; Drovetskaya, Tatiana; Reed, Christopher A.; Acta Crystallographica Section C 53 (1997) 881–883; doi:10.1107/S010827019700320X

data_2006279
_publ_section_title
;
 Bis(\h^6^-toluene)thallium(I)
 7,8,9,10,11,12-Hexabromo-<i>closo</i>-1-carbadodecaborate: a
 Halocarborane-Bridged Dimer with Heavy Metal--Arene Interactions
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              881
_journal_page_last               883
_journal_paper_doi               10.1107/S010827019700320X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Tl (C7 H8)2](C H6 B11 Br6)'
_chemical_formula_moiety         'C H6 B11 Br6 Tl, 2(C7H8)'
_chemical_formula_sum            'C15 H22 B11 Br6 Tl'
_chemical_formula_weight         1005.07
_chemical_name_systematic
;Bis(\h^6^--toluene)thallium(I)7,8,9,10,11,12-hexabromo-closo-1-carbaun-
decaborate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 101.600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.186(2)
_cell_length_b                   22.603(6)
_cell_length_c                   13.685(3)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      19.658
_cell_measurement_theta_min      3.586
_cell_volume                     2783.4(11)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4480
_diffrn_reflns_theta_max         21.25
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        18.65
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1991)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.843
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      0.887
_refine_ls_restrained_S_obs      0.993
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_obs          .0439
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0258P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0923
_refine_ls_wR_factor_obs         .0820
_reflns_number_observed          1951
_reflns_number_total             3089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1128.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0258P)^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^)+(0.0258P)^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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006279