Bis-(thiosemicarbazonato) Zn(ii) complexes as building blocks for construction of supramolecular catalysts.
Bocokić, Vladica; Lutz, Martin; Spek, Anthony L.; Reek, Joost N. H.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3740–3750; doi:10.1039/c2dt12096h

data_7018537
_publ_section_title
;
 Bis-(thiosemicarbazonato) Zn(ii) complexes as building blocks for
 construction of supramolecular catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3740
_journal_page_last               3750
_journal_paper_doi               10.1039/c2dt12096h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C31 H32 N7 P S2 Zn'
_chemical_formula_sum            'C31 H32 N7 P S2 Zn'
_chemical_formula_weight         663.10
_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                81.434(3)
_cell_angle_beta                 84.669(4)
_cell_angle_gamma                78.433(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1142(8)
_cell_length_b                   11.1774(9)
_cell_length_c                   13.0986(8)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      1.58
_cell_volume                     1573.0(2)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'EvalCCD, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13454
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.226
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+16.5407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                2429
_reflns_number_total             3373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt12096h.txt
_cod_data_source_block           s3940a
_cod_original_cell_volume        1573.1(2)
_cod_database_code               7018537