Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.
Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang; Physical chemistry chemical physics : PCCP  (2017) –; doi:10.1039/c7cp00869d

data_7228384
_publ_section_title
;
 Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee
 intermediates: correlations of the electronic characteristics of methyl
 substituents and the reactivity.
;
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_paper_doi               10.1039/c7cp00869d
_journal_year                    2017
_chemical_formula_sum            'C80 H120 Cl16 F24 Ir4 N24 O P4'
_chemical_formula_weight         3349.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 111.380(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.887(5)
_cell_length_b                   8.061(5)
_cell_length_c                   20.793(5)
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_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      1.15
_cell_volume                     5913(4)
_computing_cell_refinement       'Saint+ Software'
_computing_data_collection       'Bruker Smart Software'
_computing_data_reduction        'Saint+ Software'
_computing_molecular_graphics    'Diamond 3.2i'
_computing_publication_material  ShelXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15612
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    4.993
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.695
_refine_diff_density_min         -2.381
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+90.8216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                3919
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02879a2.cif
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