Photoinduced Reactivity of the Soft Hydrotris(6-tert-butyl-3-thiopyridazinyl)borate Scorpionate Ligand in Sodium, Potassium, and Thallium Salts.
Tüchler, Michael; Belaj, Ferdinand; Raber, Georg; Neshchadin, Dmytro; Mösch-Zanetti, Nadia C; Inorganic chemistry 54 (2015) 8168–8170; doi:10.1021/acs.inorgchem.5b01417

data_4344052
_publ_section_title
;
 Photoinduced Reactivity of the Soft
 Hydrotris(6-tert-butyl-3-thiopyridazinyl)borate Scorpionate Ligand in
 Sodium, Potassium, and Thallium Salts.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8168
_journal_page_last               8170
_journal_paper_doi               10.1021/acs.inorgchem.5b01417
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C24 H34 B N6 S3 Tl, C H4 O'
_chemical_formula_sum            'C25 H38 B N6 O S3 Tl'
_chemical_formula_weight         749.97
_chemical_name_common
; catena-{[mu2-hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)]-thallium(I)} methanol solvate (1:1)
;
_chemical_name_systematic
; catena-{[mu2-hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)]-thallium(I)} methanol solvate (1:1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_cell_angle_alpha                87.2566(17)
_cell_angle_beta                 78.5725(15)
_cell_angle_gamma                84.3548(16)
_cell_formula_units_Z            16
_cell_length_a                   20.6029(7)
_cell_length_b                   22.8353(8)
_cell_length_c                   27.8886(10)
_cell_measurement_reflns_used    9415
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.27
_cell_volume                     12793.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0344
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            93477
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  0.429
_exptl_absorpt_correction_T_min  0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.737
_refine_diff_density_min         -4.365
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2646
_refine_ls_number_reflns         46041
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+4.0844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35497
_reflns_number_total             46041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01417_si_002.cif
_cod_data_source_block           GN357B
_cod_depositor_comments          'Adding full bibliography for 4344052.cif.'
_cod_database_code               4344052
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.419
_shelxl_version_number           2014/6
_shelx_res_checksum              51910
_shelx_hkl_checksum              15601