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_7228385
_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            'C21 H33 Cl3 F6 Ir N6 P'
_chemical_formula_weight         813.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.662(4)
_cell_angle_beta                 85.451(4)
_cell_angle_gamma                72.021(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6814(14)
_cell_length_b                   12.408(2)
_cell_length_c                   16.186(3)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.75
_cell_volume                     1438.4(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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10986
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.522
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+39.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                5349
_reflns_number_total             6333
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt02879a2.cif
_cod_data_source_block           sar401m
_cod_original_cell_volume        1438.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7228385