Thallium(I) complexes of fluorinated bis- and tris(pyrazolyl)borate ligands: [H~2~B{3,5-(CF~3~)~2~pz}~2~]Tl and [HB{3,5-(CF~3~)~2~pz}~3~]Tl
Dias, H. V. Rasika; Thankamani, Jose; Acta Crystallographica Section C 69 (2013) 959–962; doi:10.1107/S0108270113016612

data_2019154
_publ_section_title
;
 Thallium(I) complexes of fluorinated bis- and tris(pyrazolyl)borate
 ligands: [H~2~B{3,5-(CF~3~)~2~pz}~2~]Tl and [HB{3,5-(CF~3~)~2~pz}~3~]Tl
;
_journal_coeditor_code           YP3035
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              959
_journal_page_last               962
_journal_paper_doi               10.1107/S0108270113016612
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Tl (C10 H4 B F12 N4)]'
_chemical_formula_sum            'C10 H4 B F12 N4 Tl'
_chemical_formula_weight         623.35
_chemical_name_common            '[H2B(3,5-(CF3)2Pz)2]Tl'
_chemical_name_systematic
{Bis[3,5-bis(trifluoromethyl)-1<i>H</i>pyrazol-1-yl-\k<i>N</i>^2^]borato}thallium(I)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5735(4)
_cell_length_b                   19.6344(9)
_cell_length_c                   8.7321(4)
_cell_measurement_reflns_used    5999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_cell_volume                     1641.37(13)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14155
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.972
_exptl_absorpt_correction_T_max  0.3358
_exptl_absorpt_correction_T_min  0.1055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+1.9196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                2021
_reflns_number_total             2090
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yp3035.cif
_cod_data_source_block           I
_cod_database_code               2019154