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_4338164
_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         'W2 (C10 H8 N3)4, 2(C F3 O3 S)'
_chemical_formula_sum            'C42 H32 F6 N12 O6 S2 W2'
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_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 120.848(2)
_cell_angle_gamma                90.00
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_cell_length_b                   12.7970(6)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.8869
_cell_measurement_theta_min      2.7977
_cell_volume                     4238.8(3)
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_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0241
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_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        33.95
_diffrn_reflns_theta_max         33.95
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_exptl_absorpt_coefficient_mu    5.615
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.3938
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.110
_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         8568
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_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0129P)^2^+7.7308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_depositor_comments
'Adding full bibliography for 4338161--4338168.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338164