Radical Cage Effects in the Photochemical Degradation of Polymers: Effect of Radical Size and Mass on the Cage Recombination Efficiency of Radical Cage Pairs Generated Photochemically from the (CpCH2CH2N(CH3)C(O)(CH2)nCH3)2Mo2(CO)6 (n= 3, 8, 18) Complexes
Erick Schutte; T. J. R. Weakley; David R. Tyler; Journal of the American Chemical Society 125 (2003) 10319–10326; doi:10.1021/ja035030r

data_4114086
_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
;
 Radical Cage Effects in the Photochemical Degradation of Polymers: Effect
 of Radical Size and Mass on the Cage Recombination Efficiency of Radical
 Cage Pairs Generated Photochemically from the
 (CpCH2CH2N(CH3)C(O)(CH2)nCH3)2Mo2(CO)6 (n= 3, 8, 18) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10319
_journal_page_last               10326
_journal_paper_doi               10.1021/ja035030r
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C3 H9 Br2 N'
_chemical_formula_weight         218.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2001-12-03
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 99.666(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2071(4)
_cell_length_b                   9.5194(12)
_cell_length_c                   14.4674(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      12.4
_cell_volume                     706.95(12)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Nonius CAD-4 serial diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.11632
_diffrn_orient_matrix_UB_12      0.05675
_diffrn_orient_matrix_UB_13      0.04803
_diffrn_orient_matrix_UB_21      -0.15608
_diffrn_orient_matrix_UB_22      0.03848
_diffrn_orient_matrix_UB_23      0.02330
_diffrn_orient_matrix_UB_31      0.00751
_diffrn_orient_matrix_UB_32      -0.07964
_diffrn_orient_matrix_UB_33      0.04549
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1995
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.384
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'North,Phillips & Matthews (1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       unknown
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.00
_refine_diff_density_min         -2.01
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.0000000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_goodness_of_fit_ref   2.37
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.030I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.141
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                1158
_reflns_number_total             1811
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ja035030rsi20030306_060105.cif
_cod_data_source_block           ES1001
_cod_original_cell_volume        706.95(11)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C3 H9 Br2 N '
_cod_database_code               4114086