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_7121660
_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(C26 H7 B F15 O2), 0.67(C27 H34 P)'
_chemical_formula_sum            'C35.33 H27.33 B0.67 F10 O1.33 P0.67'
_chemical_formula_weight         691.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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
_cell_angle_beta                 97.534(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   12.4203(12)
_cell_length_b                   20.1153(17)
_cell_length_c                   18.9334(18)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.782
_cell_measurement_theta_min      2.550
_cell_volume                     4689.4(7)
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.1297
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            106613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.490
_diffrn_reflns_theta_min         2.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6497
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.055
_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     673
_refine_ls_number_reflns         9640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0492P)^2^+0.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5050
_reflns_number_total             9640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc03522a2.cif
_cod_data_source_block           final_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7121658--7121660.cif.'
_cod_database_code               7121660
_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. Others
 Sof(P1A)=1-FVAR(1)
 Sof(P1)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C33(H33), C22(H22), C25(H25), C40(H40), C42(H42), C24(H24),
 C31(H31), C49(H49), C51(H51)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C27(H27A,H27B,H27C), C46(H46A,H46B,H46C), C44(H44A,H44B,
 H44C), C36(H36A,H36B,H36C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C54(H54A,
 H54B,H54C), C35(H35A,H35B,H35C), C45(H45A,H45B,H45C)
;
_shelx_res_checksum              20407
_olex2_submission_special_instructions 'No special instructions were received'