Early/late heterobimetallics: unusual tetranuclear Zr/Ni and octanuclear Zr/Pd complexes with bridging bifunctional sulfidoacetato ligands
Barbara Wenzel; Peter Lönnecke; Matthias Stender; Evamarie Hey-Hawkins; J. Chem. Soc., Dalton Trans.  (2002) 478–480; doi:10.1039/b109041k

data_7011203
_publ_section_title
;
 Early/late heterobimetallics: unusual tetranuclear Zr/Ni and
 octanuclear Zr/Pd complexes with bridging bifunctional sulfidoacetato
 ligands
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              478
_journal_page_last               480
_journal_paper_doi               10.1039/b109041k
_journal_year                    2002
_chemical_formula_sum            'C152 H260 O16 P4 Pd4 S8 Zr4'
_chemical_formula_weight         3514.44
_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                108.654(2)
_cell_angle_beta                 104.881(2)
_cell_angle_gamma                92.592(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3846(15)
_cell_length_b                   18.954(2)
_cell_length_c                   21.790(2)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.63
_cell_volume                     5012.7(9)
_computing_cell_refinement       'SAINT (AXS-Bruker)'
_computing_data_collection       'SMART (AXS-Bruker)'
_computing_data_reduction        'SAINT (AXS-Bruker)'
_computing_molecular_graphics    'XP (AXS-Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD_Diffractometer (AXS Bruker)'
_diffrn_measurement_method       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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30114
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.8709
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         20168
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.436
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2931
_reflns_number_gt                11270
_reflns_number_total             20168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109041k.txt
_cod_data_source_block           c782
_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_cell_volume        5012.9(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011203