Detection, Isolation, and Characterization of Intermediates in Oxygen Atom Transfer Reactions in Molybdoenzyme Model Systems
Paul D. Smith; Andrew J. Millar; Charles G. Young; Amit Ghosh; Partha Basu; Journal of the American Chemical Society 122 (2000) 9298–9299; doi:10.1021/ja0008362

data_4116138
_publ_section_title
;
 Detection, Isolation, and Characterization of Intermediates in Oxygen
 Atom Transfer Reactions in Molybdoenzyme Model Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9298
_journal_page_last               9299
_journal_paper_doi               10.1021/ja0008362
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C30 H48 B N6 Mo O3 P '
_chemical_formula_sum            'C30 H48 B Mo N6 O3 P'
_chemical_formula_weight         678.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.910(3)
_cell_length_b                   24.128(2)
_cell_length_c                   10.014(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      20.7
_cell_volume                     3602.5(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'direct Method'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06691
_diffrn_orient_matrix_UB_12      0.00205
_diffrn_orient_matrix_UB_13      -0.00487
_diffrn_orient_matrix_UB_21      0.00217
_diffrn_orient_matrix_UB_22      0.03947
_diffrn_orient_matrix_UB_23      0.03028
_diffrn_orient_matrix_UB_31      0.00412
_diffrn_orient_matrix_UB_32      0.01247
_diffrn_orient_matrix_UB_33      -0.09503
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5837
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1424.00
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.1945
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                4300
_reflns_number_total             5837
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja0008362.cif
_cod_data_source_block           {HB(C6H9N2)3}MoO(OPh)(OPEt3)
_cod_original_cell_volume        3603(1)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C30 H48 B N6 Mo O3 P '
_cod_database_code               4116138