Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine Based Scorpionate Ligands
Tuchler, M.; Rambock, M.; Glanzer, S.; Zangger, K.; Belaj, F.; Mosch-Zanetti, N.C.; Inorganics 7 (2019) 24–; doi:10.3390/inorganics7020024

data_1556661
_publ_section_title
;
 Mono- and Hexanuclear Zinc Halide Complexes with Soft Thiopyridazine
 Based Scorpionate Ligands
;
_journal_name_full               Inorganics
_journal_page_first              24
_journal_paper_doi               10.3390/inorganics7020024
_journal_volume                  7
_journal_year                    2019
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C144 H204 B6 I6 N36 S18 Zn6'
_chemical_formula_sum            'C144 H204 B6 I6 N36 S18 Zn6'
_chemical_formula_weight         4234.98
_chemical_name_common
; hexakis[hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)-zinc iodide] n-hexane solvate (1:18)
;
_chemical_name_systematic
; hexakis[hydrido-2,2',2''-boranetriyltris(6-tert-butylpyrida-
zine-3(2H)-thione)-zinc iodide] n-hexane solvate (1:18)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 102.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.161(3)
_cell_length_b                   30.102(3)
_cell_length_c                   31.045(3)
_cell_measurement_reflns_used    9343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.45
_cell_volume                     26624(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            181208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_description       block
_exptl_crystal_F_000             8544
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1018
_refine_ls_number_reflns         26154
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.3440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19711
_reflns_number_total             26154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-2019-7-24.cif
_cod_data_source_block           MT119B
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1556661
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.729
_shelxl_version_number           2014/6
_shelx_res_checksum              7398
_shelx_hkl_checksum              67540
_shelx_fab_checksum              47684