Unexpected transformation of a diamagnetic Mo3(μ3-S)(μ-S)3 to a paramagnetic Mo3(μ3-S)2(μ-S)3 cluster core by reaction of [Mo3S4(dppe)3Br3]PF6 with (t)BuSNa.
Petrov, Pavel A.; Virovets, Alexander V.; Alberola, Antonio; Llusar, Rosa; Konchenko, Sergey N.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8875–8877; doi:10.1039/c0dt00675k

data_7026752
_publ_section_title
;
 Unexpected transformation of a diamagnetic Mo3(\m3-S)(\m-S)3 to a
 paramagnetic Mo3(\m3-S)2(\m-S)3 cluster core by reaction of
 [Mo3S4(dppe)3Br3]PF6 with (t)BuSNa.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8875
_journal_page_last               8877
_journal_paper_doi               10.1039/c0dt00675k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
' (C78 H72 Mo3 P6 S5), 0.25(C4 H10 O), (F6 P)'
_chemical_formula_sum            'C79 H74.5 F6 Mo3 O0.25 P7 S5'
_chemical_formula_weight         1806.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.443(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   49.600(15)
_cell_length_b                   14.189(7)
_cell_length_c                   45.975(14)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      26.3052
_cell_measurement_theta_min      2.2632
_cell_volume                     30318(2)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            89874
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.733744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1827
_refine_ls_number_reflns         30866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+18.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                19585
_reflns_number_total             30866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00675k.txt
_cod_data_source_block           pe196
_cod_original_cell_volume        30318(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C79 H74.50 F6 Mo3 O0.25 P7 S5'
_cod_database_code               7026752