Preparation and Properties of the Full Series of Cuboidal Clusters [MoxW4-xSe4(H2O)12]n+ (n= 4-6) and Their Derivatives
M. Sokolov; P. Esparza; R. Hernandez-Molina; J. G. Platas; A. Mederos; J. A. Gavin; R. Llusar; C. Vicent; Inorganic Chemistry 44 (2005) 1132–1141; doi:10.1021/ic049298a

data_4308620
_publ_contact_author_address
;
Departament de Ci\`encies Experimentals, Universitat Jaume I 
Campus de Riu Sec, Box 224, Castell\'o, Spain
;
_publ_contact_author_email       llusar@exp.uji.es
_publ_contact_author_name        'Professor Rosa Llusar'
_publ_section_title
;
Preparation and Properties of the Full Series of Cuboidal Clusters
[MoxW4-xSe4(H2O)12]n+ (n= 4-6) and Their Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1132
_journal_page_last               1141
_journal_paper_doi               10.1021/ic049298a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H60 O12 P6 S16 W4'
_chemical_formula_weight         1974.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 98.135(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.842(4)
_cell_length_b                   17.336(5)
_cell_length_c                   13.594(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2996.0(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1181
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24696
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    8.416
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                3580
_reflns_number_total             8963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049298asi20040601_102124_2.cif
_cod_data_source_block           '[W4S4(dtp)6]'
_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_cell_volume        2996.1(14)
_cod_database_code               4308620