A Water-Soluble Bis(thiosemicarbazone) Ligand. A Sensitive Probe and Metal Buffer for Zinc
Gojko Buncic; Paul S. Donnelly; Brett M. Paterson; Jonathan M. White; Matthias Zimmermann; Zhiguang Xiao; Anthony G. Wedd; Inorganic Chemistry 49 (2010) 3071–3073; doi:10.1021/ic902370a

data_4315290
_publ_section_title
;
 A Water-Soluble Bis(thiosemicarbazone) Ligand. A Sensitive Probe and
 Metal Buffer for Zinc
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3071
_journal_page_last               3073
_journal_paper_doi               10.1021/ic902370a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C19 H35 N7 O5 S5 Zn'
_chemical_formula_weight         667.21
_chemical_name_systematic
;
 ?
;
_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                71.982(7)
_cell_angle_beta                 83.602(7)
_cell_angle_gamma                70.492(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2002(8)
_cell_length_b                   10.4329(8)
_cell_length_c                   15.3052(14)
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.7294
_cell_measurement_theta_min      4.5949
_cell_volume                     1459.9(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7926
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    4.877
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.1488
_exptl_crystal_size_mid          0.0596
_exptl_crystal_size_min          0.0240
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+8.5750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                3076
_reflns_number_total             4875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902370a_si_001.cif
_cod_data_source_block           jmwpd98
_cod_database_code               4315290