Enhancement in electronic communication upon replacement of Mo-O by Mo-S bonds in tetranuclear clusters of the type [Mo2]2(mu-E-E)2 (E = O or S).
Cotton, F. Albert; Li, Zhong; Liu, Chun Y.; Murillo, Carlos A.; Inorganic chemistry 46 (2007) 9294–9302; doi:10.1021/ic701303k

data_4338943
_publ_section_title
;
 Enhancement in electronic communication upon replacement of Mo-O by Mo-S
 bonds in tetranuclear clusters of the type [Mo2]2(mu-E-E)2 (E = O or S).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9294
_journal_page_last               9302
_journal_paper_doi               10.1021/ic701303k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Mo2(C15H15N2O2)2]2(OH)4,(C4H8O)2'
_chemical_formula_sum            'C136 H160 Mo8 N16 O28'
_chemical_formula_weight         3234.32
_chemical_name_common            '[Mo2(DAniF)2]2(OH)4,(C4H8O)2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.484(5)
_cell_angle_beta                 91.957(6)
_cell_angle_gamma                95.536(5)
_cell_formula_units_Z            1
_cell_length_a                   12.740(4)
_cell_length_b                   12.859(4)
_cell_length_c                   20.917(6)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.34
_cell_volume                     3397.3(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'None (area detector data)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16818
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            niddle
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+4.4943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                5352
_reflns_number_total             8853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701303k.cif
_cod_data_source_block           xl
_cod_original_cell_volume        3397.2(16)
_cod_database_code               4338943