A 'metallic tape' stabilized by an unprecedented (mu5-kappa2,kappa2,kappa2,kappa1,kappa1-) scorpionate binding mode.
Gardinier, James R; Silva, Rosalice M; Gwengo, Chengeto; Lindeman, Sergey V; Chemical communications (Cambridge, England)  (2007) 1524–1526; doi:10.1039/b618519c

data_7101838
_publ_section_title
;
 A 'metallic tape' stabilized by an unprecedented
 (mu5-kappa2,kappa2,kappa2,kappa1,kappa1-) scorpionate binding mode.
;
_journal_issue                   15
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1524
_journal_page_last               1526
_journal_paper_doi               10.1039/b618519c
_journal_year                    2007
_chemical_formula_moiety         '(Tl)^+^,(C6 H4 B N6 S6)^-^, (C3 H7 N O)'
_chemical_formula_sum            'C9 H11 B N7 O S6 Tl'
_chemical_formula_weight         640.79
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.218(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1394(2)
_cell_length_b                   18.5785(5)
_cell_length_c                   22.8438(7)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61
_cell_measurement_theta_min      3
_cell_volume                     3877.92(18)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23305
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         61.60
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    22.196
_exptl_absorpt_correction_T_max  0.3056
_exptl_absorpt_correction_T_min  0.1254
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000039(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+11.6234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                5120
_reflns_number_total             5552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618519c.txt
_cod_data_source_block           gard1na2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101838