Combined Theoretical and Experimental Analysis of the Bonding in the Heterobimetallic Cubane-Type Mo3NiS4 and Mo3CuS4 Core Clusters
Juan Andrés; Marta Feliz; Jordi Fraxedas; Victor Hernández; Juan T. López-Navarrete; Rosa Llusar; Guillaume Sauthier; Fabricio R. Sensato; Bernard Silvi; Carles Bo; Josep M. Campanera; Inorganic Chemistry 46 (2007) 2159–2166; doi:10.1021/ic061853g

data_4307307
_publ_section_title
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Combined Theoretical and Experimental Analysis of the Bonding in the
Heterobimetallic Cubane-Type Mo3NiS4 and Mo3CuS4 Core Clusters
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2159
_journal_page_last               2166
_journal_paper_doi               10.1021/ic061853g
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C19.5 H49 Cl7 Mo3 Ni P6 S4'
_chemical_formula_weight         1192.33
_chemical_name_systematic
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 ? 
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_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.451(3)
_cell_length_b                   16.451(3)
_cell_length_c                   16.451(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4452.2(14)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37136
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.081
_exptl_absorpt_correction_T_max  1.955818
_exptl_absorpt_correction_T_min  1.483286
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         4542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0569P)^2^+0.7346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                3821
_reflns_number_total             4542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061853gsi20060927_111130.cif
_cod_data_source_block           '[Mo3S4NiCl4(dmpe)3]0.5CH2Cl2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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        4452.3(12)
_cod_original_formula_sum        'C19.50 H49 Cl7 Mo3 Ni P6 S4'
_cod_database_code               4307307