Observation of 1MLCT and 3MLCT Excited States in Quadruply Bonded Mo2 and W2 Complexes
Matthew J. Byrnes; Malcolm H. Chisholm; Judith A. Gallucci; Yao Liu; Ramkrishna Ramnauth; Claudia Turro; Journal of the American Chemical Society 127 (2005) 17343–17352; doi:10.1021/ja055136h

data_4112082
_publ_section_title
;
 Observation of 1MLCT and 3MLCT Excited States in Quadruply Bonded Mo2 and
 W2 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17343
_journal_page_last               17352
_journal_paper_doi               10.1021/ja055136h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C60 H36 Mo2 O8, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H52 Mo2 O10'
_chemical_formula_weight         1220.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.0
_cell_angle_beta                 95.199(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.784(2)
_cell_length_b                   22.806(2)
_cell_length_c                   10.395(1)
_cell_measurement_temperature    150(2)
_cell_volume                     5379.1(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_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  0.046
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            88960
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+3.2250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                9354
_reflns_number_total             12319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055136hsi20050728_045653.cif
_cod_data_source_block           Chisholm1071
_cod_original_cell_volume        5379.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112082