Oxidative stretching of metal-metal bonds to their limits.
Brogden, David W.; Turov, Yevgeniya; Nippe, Michael; Li Manni, Giovanni; Hillard, Elizabeth A.; Clérac, Rodolphe; Gagliardi, Laura; Berry, John F.; Inorganic chemistry 53 (2014) 4777–4790; doi:10.1021/ic5007204

data_4338163
_publ_section_title
;
 Oxidative stretching of metal-metal bonds to their limits.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4777
_journal_page_last               4790
_journal_paper_doi               10.1021/ic5007204
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 Mo N12 W, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H32 F6 Mo N12 O6 S2 W'
_chemical_formula_weight         1258.71
_chemical_name_common            MoW(dpa)4(OTf)2
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.937(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7812(9)
_cell_length_b                   12.7699(5)
_cell_length_c                   17.7974(7)
_cell_measurement_reflns_used    8948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3624
_cell_measurement_theta_min      4.1935
_cell_volume                     4246.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30125
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.65
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    9.093
_exptl_absorpt_correction_T_max  0.7721
_exptl_absorpt_correction_T_min  0.4034
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0370P)^2^+18.3487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                3027
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007204_si_001.cif
_cod_data_source_block           berry260
_cod_depositor_comments
'Adding full bibliography for 4338161--4338168.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338163