Synthesis and characterization of trans-M(2)(T(i)PB)(2)(O(2)C-CH[double bond, length as m-dash]CH-2-C(4)H(3)S)(2) (M = Mo or W) and comments on the metal-to-ligand charge transfer bands in MM quadruply bonded complexes of the type trans-M(2)(T(i)PB)(2)L(2), where T(i)PB = 2,4,6-triisopropylbenzoate and L = π-accepting carboxylate ligand.
Alberding, Brian G.; Chisholm, Malcolm H.; Lear, Benjamin J.; Naseri, Vesal; Reed, Carly R.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10658–10663; doi:10.1039/c1dt10788g

data_7016806
_publ_section_title
;
 Synthesis and characterization of
 trans-M(2)(T(i)PB)(2)(O(2)C-CH[double bond, length as
 m-dash]CH-2-C(4)H(3)S)(2) (M = Mo or W) and comments on the
 metal-to-ligand charge transfer bands in MM quadruply bonded complexes
 of the type trans-M(2)(T(i)PB)(2)L(2), where T(i)PB =
 2,4,6-triisopropylbenzoate and L = \p-accepting carboxylate ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10658
_journal_page_last               10663
_journal_paper_doi               10.1039/c1dt10788g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C50 H68 Mo2 O10 S4, C46 H56 Mo2 O8 S2, 4(C4 H8 O), 2(C2 H6 O S)
;
_chemical_formula_sum            'C116 H168 Mo4 O24 S8'
_chemical_formula_weight         2586.74
_chemical_name_systematic
;
?
;
_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                72.1801(3)
_cell_angle_beta                 83.7171(3)
_cell_angle_gamma                70.2194(3)
_cell_formula_units_Z            1
_cell_length_a                   13.9371(1)
_cell_length_b                   15.6806(1)
_cell_length_c                   16.2650(1)
_cell_measurement_reflns_used    14590
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     3184.31(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD plate'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21362
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.384
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         10837
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0543P)^2^+8.2600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                9249
_reflns_number_total             10837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10788g.txt
_cod_data_source_block           carly2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016806