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_4338165
_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 N12 Mo2 O, B C24 H20, O3 S C F3, C4 H9 O, C2 H3 N
;
_chemical_formula_sum            'C71 H64 B F3 Mo2 N13 O5 S'
_chemical_formula_weight         1471.10
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 69.7790(10)
_cell_angle_gamma                77.4370(10)
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_cell_length_c                   17.0039(5)
_cell_measurement_reflns_used    9988
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_cell_measurement_theta_min      2.9918
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_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL, OLEX2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9659
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16496
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+4.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                14615
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           berry137
_cod_depositor_comments
'Adding full bibliography for 4338161--4338168.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338165