Synthesis, Structure, and Optical-Limiting Properties of Heterobimetallic [M3CuS4] Cuboidal Clusters (M = Mo or W) with Terminal Phosphine Ligands
Marta Feliz; Juan M. Garriga; Rosa Llusar; Santiago Uriel; Mark G. Humphrey; Nigel T. Lucas; Marek Samoc; Barry Luther-Davies; Inorganic Chemistry 40 (2001) 6132–6138; doi:10.1021/ic010098y

data_4320553
_publ_contact_author
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Dr. Rosa Llusar
Departament de Ci\'encies Experimentals, 
Universitat Jaume I 
Campus de Riu Sec
Box 224, Castell\'o, 
Spain
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_publ_contact_author_email       llusar@exp.uji.es
_publ_contact_author_fax         '+34 964 728066'
_publ_contact_author_phone       '+34 964 728086'
_publ_section_title
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 Synthesis, Structure, and Optical-Limiting Properties of Heterobimetallic
 [M3CuS4] Cuboidal Clusters (M = Mo or W) with Terminal Phosphine Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6132
_journal_page_last               6138
_journal_paper_doi               10.1021/ic010098y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C18 H48 Cl4 Cu F6 Mo3 P7 S4'
_chemical_formula_weight         1216.75
_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                 90.0360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5998(5)
_cell_length_b                   15.7947(6)
_cell_length_c                   21.3968(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4258.2(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23260
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0991
_reflns_number_gt                5267
_reflns_number_total             7268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010098y_1.cif
_cod_data_source_block           '[Mo3CuS4Cl4(dmpe)3]PF6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320553