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_7011201
_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            'C26 H40 O4 S2 Zr'
_chemical_formula_weight         571.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.45620(10)
_cell_length_b                   13.1454(2)
_cell_length_c                   16.8012(3)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.90
_cell_volume                     2715.65(7)
_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 0.897
_diffrn_measured_fraction_theta_max 0.897
_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  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14232
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.732
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5453
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                4002
_reflns_number_total             5453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109041k.txt
_cod_data_source_block           c527
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               7011201