Isolation, Characterization of an Intermediate in an Oxygen Atom-Transfer Reaction, and the Determination of the Bond Dissociation Energy
Victor N. Nemykin; Julia Laskin; Partha Basu; Journal of the American Chemical Society 126 (2004) 8604–8605; doi:10.1021/ja049121f

data_4112772
_publ_contact_author_address
;                                                                               
Department of Chemistry & Biochemistry
Duquesne University
600 Forbes Ave.
Pittsburgh, PA 15282, USA
;
_publ_contact_author_email       basu@duq.edu
_publ_contact_author_fax         '412 396 5683'
_publ_contact_author_name        'Partha Basu'
_publ_contact_author_phone       '412 396 1679'
_publ_section_title
;
 Isolation, Characterization of an Intermediate in an Oxygen Atom-Transfer
 Reaction, and the Determination of the Bond Dissociation Energy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8604
_journal_page_last               8605
_journal_paper_doi               10.1021/ja049121f
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C20.75 H34 B1 Cl1 Mo1 N6 O2 P1 '
_chemical_formula_sum            'C20.75 H34 B Cl Mo N6 O2 P'
_chemical_formula_weight         572.71
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-23-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 99.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.944(18)
_cell_length_b                   27.20(5)
_cell_length_c                   8.28(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      17
_cell_volume                     2876(8)
_computing_cell_refinement
; 
 WinAFC
;
_computing_data_collection
; 
 WinAFC 
;
_computing_data_reduction
; 
 WinAFC
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; 
Rigaku AFC7R 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_theta_full        20.741
_diffrn_reflns_theta_max         20.741
_diffrn_reflns_theta_min         2.188
_diffrn_standards_decay_%        80.0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.631
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_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1182.000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9874
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1203
_refine_ls_R_factor_all          0.2289
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.009587
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 3.98 3.99 2.24 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3542
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1275
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1203
_reflns_number_total             2980
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            ja049121fsi20040223_070152.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        2876.8(72)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C20.75 H34 B1 Cl1 Mo1 N6 O2 P1 '
_cod_database_code               4112772