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_4338946
_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(C6H4S2)2,(CH2Cl2)'
_chemical_formula_sum            'C74 H72 Cl4 Mo4 N8 O8 S4'
_chemical_formula_weight         1855.20
_chemical_name_common            '[Mo2(DAniF)2]2(C6H4S2)2,(CH2Cl2)'
_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                118.909(6)
_cell_angle_beta                 94.175(6)
_cell_angle_gamma                103.173(6)
_cell_formula_units_Z            1
_cell_length_a                   10.365(4)
_cell_length_b                   15.036(5)
_cell_length_c                   15.210(5)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    213(2)
_cell_volume                     1973.4(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.9218
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.0762
_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^)+(0.0730P)^2^+6.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                2844
_reflns_number_total             5127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701303k.cif
_cod_data_source_block           xl
_cod_database_code               4338946