The synthesis and structural characterization of bis(mercaptoimidazolyl)(pyrazolyl)hydroborato and tris(mercaptoimidazolyl)hydroborato complexes of thallium(I) and thallium(III)
Kimblin, Clare; Bridgewater, Brian M.; Hascall, Tony; Parkin, Gerard; Journal of the Chemical Society, Dalton Transactions  (2000) 1267–; doi:10.1039/a909542j

data_7009234
_publ_section_title
;
 The synthesis and structural characterization of
 bis(mercaptoimidazolyl)(pyrazolyl)hydroborato and
 tris(mercaptoimidazolyl)hydroborato complexes of thallium(I) and
 thallium(III)
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1267
_journal_paper_doi               10.1039/a909542j
_journal_year                    2000
_chemical_formula_sum            'C55 H45 B2 Cl3 N12 S6 Tl2'
_chemical_formula_weight         1603.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.389(2)
_cell_angle_beta                 95.630(2)
_cell_angle_gamma                100.605(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3343(9)
_cell_length_b                   10.6394(10)
_cell_length_c                   14.8014(14)
_cell_measurement_temperature    243(2)
_cell_volume                     1539.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  '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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11080
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.609
_exptl_absorpt_correction_T_max  0.6039
_exptl_absorpt_correction_T_min  0.4000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00000(12)
_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   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          2.345
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                4612
_reflns_number_total             6814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909542j.txt
_cod_data_source_block           tls10-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009234