Homolytic cleavage of peroxide bonds via a single electron transfer of a frustrated Lewis pair.
Liu, Liu Leo; Cao, Levy L.; Zhu, Diya; Zhou, Jiliang; Stephan, Douglas W.; Chemical communications (Cambridge, England) 54 (2018) 7431–7434; doi:10.1039/c8cc03522a

data_7121659
_publ_section_title
;
 Homolytic cleavage of peroxide bonds via a single electron transfer of a
 frustrated Lewis pair.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7431
_journal_page_last               7434
_journal_paper_doi               10.1039/c8cc03522a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '0.67(C25 H4 B Br F15 O2), 0.67(C27 H34 P)'
_chemical_formula_sum            'C34.67 H25.33 B0.67 Br0.67 F10 O1.33 P0.67'
_chemical_formula_weight         734.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2018-04-23 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.811(3)
_cell_angle_beta                 91.169(3)
_cell_angle_gamma                97.947(3)
_cell_formula_units_Z            6
_cell_length_a                   12.6688(9)
_cell_length_b                   18.7187(14)
_cell_length_c                   20.0531(14)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.777
_cell_measurement_theta_min      2.545
_cell_volume                     4708.1(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_unetI/netI     0.1590
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         1.016
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6803
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0638 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.9127.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         19197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9203
_reflns_number_total             19197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03522a2.cif
_cod_data_source_block           final_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7121658--7121660.cif.'
_cod_database_code               7121659
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C01G(H01G), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C026(H026),
 C02A(H02D), C02H(H02H), C02L(H02L), C02M(H02M), C02S(H02S), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C032(H032), C036(H036), C03H(H03J), C03K(H03K),
 C03L(H03), C03N(H0AA)
2.b Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C02I(H02A,H02B,H02C), C034(H03A,H03B,H03C), C037(H03D,
 H03E,H03F), C03E(H03G,H03H,H03I), C03I(H03Z,H,HA), C03M(H03L,H03M,H03N),
 C03O(H1AA,HB,HC), C03P(H2AA,HD,HE), C03Q(H3AA,HF,HG), C03R(H03O,H03P,H03Q),
 C03S(H4AA,HH,HI), C03T(H03R,H03S,H03T), C03U(H5AA,HJ,HK), C03V(H6AA,HL,HM),
 C03W(H7AA,HN,HO), C03Y(H03U,H03V,H03W), C03Z(H03X,H03Y,HP)
;
_shelx_res_checksum              18437
_olex2_submission_special_instructions 'No special instructions were received'