C-H Bond Activation in Aqueous Solution: Kinetics and Mechanism of H/D Exchange in Alcohols Catalyzed by Molybdocenes
Christoph Balzarek; Timothy J. R. Weakley; David R. Tyler; Journal of the American Chemical Society 122 (2000) 9427–9434; doi:10.1021/ja001535v

data_4116173
_publ_contact_author_address
;Department of Chemistry,
University of Oregon,
Eugene, OR 97403-1253
USA
;
_publ_contact_author_email       tweakley@oregon.uoregon.edu
_publ_contact_author_fax         01(541)3464643
_publ_contact_author_name        'Dr Timothy J. R. Weakley'
_publ_contact_author_phone       01(541)3464620
_publ_section_title
;
 C-H Bond Activation in Aqueous Solution: Kinetics and Mechanism of H/D
 Exchange in Alcohols Catalyzed by Molybdocenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9427
_journal_page_last               9434
_journal_paper_doi               10.1021/ja001535v
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C14 H19 Mo O2 1+, C7 H7 O3 S 1-'
_chemical_formula_sum            'C21 H26 Mo O5 S'
_chemical_formula_weight         486.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.398(16)
_cell_angle_beta                 73.530(15)
_cell_angle_gamma                68.792(18)
_cell_formula_units_Z            4
_cell_length_a                   12.2333(16)
_cell_length_b                   12.779(3)
_cell_length_c                   14.8254(20)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      12.0
_cell_volume                     2061.0(7)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.07603
_diffrn_orient_matrix_UB_12      -0.05099
_diffrn_orient_matrix_UB_13      0.01393
_diffrn_orient_matrix_UB_21      0.01743
_diffrn_orient_matrix_UB_22      -0.05437
_diffrn_orient_matrix_UB_23      -0.05503
_diffrn_orient_matrix_UB_31      0.04862
_diffrn_orient_matrix_UB_32      0.03954
_diffrn_orient_matrix_UB_33      -0.04218
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4765
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        20.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.36
_refine_ls_goodness_of_fit_ref   1.46
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.087
_refine_ls_wR_factor_ref         0.043
_reflns_number_gt                3344
_reflns_number_total             4474
_reflns_threshold_expression     I>1.0\s(I)
_cod_data_source_file            ja001535v_2.cif
_cod_data_source_block           6_C26H26MoO5S
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H26 Mo O5 S '
_cod_database_code               4116173