Synthesis, structure and reactivity of cuboidal-type cluster aqua complexes with W3PdS4 4+ core.
Hernández Molina, Rita; Kalinina, Irina; Sokolov, Maxim; Clausen, Maria; González Platas, Javier; Vicent, Cristian; Llusar, Rosa; Dalton transactions (Cambridge, England : 2003)  (2007) 550–557; doi:10.1039/b613790c

data_7004936
_publ_section_title
;
 Synthesis, structure and reactivity of cuboidal-type cluster aqua
 complexes with W3PdS4 4+ core.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              550
_journal_page_last               557
_journal_paper_doi               10.1039/b613790c
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'H36 O18 Pd2 S8 W6, 8(C7 H7 O3 S), 19(H2 O)'
_chemical_formula_sum            'C56 H130 O61 Pd2 S16 W6'
_chemical_formula_weight         3608.46
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.463(10)
_cell_angle_beta                 100.082(10)
_cell_angle_gamma                101.608(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7390(10)
_cell_length_b                   14.8360(10)
_cell_length_c                   33.410(2)
_cell_measurement_temperature    170(2)
_cell_volume                     5510.4(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Altomare et al., 2003)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'KappaCCD Bruker-Nonius Diffractometer'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100861
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         0.63
_exptl_absorpt_coefficient_mu    6.952
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.353
_refine_diff_density_min         -5.186
_refine_diff_density_rms         0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         26017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.0772P)^2^+33.6050P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                16717
_reflns_number_total             26017
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b613790c.txt
_cod_data_source_block           '[W3S4Pd(H2O)9]2(pts)8+27H2O'
_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 
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_cod_database_code               7004936