Reactions of palladium and gold complexes with zinc-thiolate chelates using electrospray mass spectrometry and X-ray diffraction: molecular identification of [Pd(bme-dach)], [Au(bme-dach]+ and [ZnCl(bme-dach)]2Pd
de Paula, Queite A.; Liu, Qin; Almaraz, Elky; Denny, Jason A.; Mangrum, John B.; Bhuvanesh, Nattamai; Darensbourg, Marcetta Y.; Farrell, Nicholas P.; Dalton Transactions  (2009) 10896–10903; doi:10.1039/b917748p

data_7002993
_publ_section_title
;
 Reactions of palladium and gold complexes with zinc-thiolate chelates
 using electrospray mass spectrometry and X-ray diffraction: molecular
 identification of [Pd(bme-dach)], [Au(bme-dach]+ and
 [ZnCl(bme-dach)]2Pd
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10896
_journal_page_last               10903
_journal_paper_doi               10.1039/b917748p
_journal_year                    2009
_chemical_formula_sum            'C9.5 H18.5 Cl2.5 N2 Pd0.5 S2 Zn'
_chemical_formula_weight         432.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.128(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4293(2)
_cell_length_b                   12.4008(4)
_cell_length_c                   16.6452(6)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      61.05
_cell_measurement_theta_min      4.46
_cell_volume                     1521.66(8)
_computing_cell_refinement
;
CELL_NOW (Sheldrick 2003), SAINT (Bruker-Nonius, 2003)
;
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER GADDS D8 DISCOVER'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9433
_diffrn_reflns_theta_full        59.28
_diffrn_reflns_theta_max         59.28
_diffrn_reflns_theta_min         4.46
_exptl_absorpt_coefficient_mu    13.312
_exptl_absorpt_correction_T_max  0.6180
_exptl_absorpt_correction_T_min  0.1046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick (2006)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.3514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                1902
_reflns_number_total             2190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917748p.txt
_cod_data_source_block           mdb0620
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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)/c
_cod_original_formula_sum        'C9.50 H18.50 Cl2.50 N2 Pd0.50 S2 Zn'
_cod_database_code               7002993