Splitting Molecular Oxygen en Route to a Stable Molecule Containing Diphosphorus Tetroxide
Yuzhong Wang; Yaoming Xie; Pingrong Wei; Henry F. Schaefer; Paul von R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 135 (2013) 19139–19142; doi:10.1021/ja411667f

data_4121399
_publ_section_title
;
 Splitting Molecular Oxygen en Route to a Stable Molecule Containing
 Diphosphorus Tetroxide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19139
_journal_page_last               19142
_journal_paper_doi               10.1021/ja411667f
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C54 H72 N4 O4 P2'
_chemical_formula_weight         903.10
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.131(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.842(5)
_cell_length_b                   12.699(5)
_cell_length_c                   15.101(6)
_cell_measurement_reflns_used    3084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.18
_cell_volume                     2647.6(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
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_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+1.3024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                2594
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_reflns_threshold_expression     >2sigma(I)
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