B-H and O-H bonds activation <i>via</i> a single electron transfer of frustrated radical pairs.
Pan, Yanlin; Cui, Jie; Wei, Yongliang; Xu, Zhaochao; Wang, Tongdao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8947–8954; doi:10.1039/d1dt01169c

data_7707473
_publ_section_title
;
 B-H and O-H bonds activation <i>via</i> a single electron transfer of
 frustrated radical pairs.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8947
_journal_page_last               8954
_journal_paper_doi               10.1039/d1dt01169c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C36 H B2 F30 O, C9 H18 N O, 1[dichloromethane]'
_chemical_formula_sum            'C46 H21 B2 Cl2 F30 N O2'
_chemical_formula_weight         1282.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-05-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                81.550(10)
_cell_angle_beta                 85.189(9)
_cell_angle_gamma                69.211(9)
_cell_formula_units_Z            2
_cell_length_a                   11.994(4)
_cell_length_b                   13.023(4)
_cell_length_c                   17.033(5)
_cell_measurement_reflns_used    7388
_cell_measurement_temperature    173
_cell_measurement_theta_max      41.557
_cell_measurement_theta_min      4.838
_cell_volume                     2458.9(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_av_unetI/netI     0.1490
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47929
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0791'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       plate
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         8634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0989P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4677
_reflns_number_total             8634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01169c2.cif
_cod_data_source_block           mo_19nov05pyl2_0m
_cod_depositor_comments
'Adding full bibliography for 7707468--7707473.cif.'
_cod_database_code               7707473
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.846
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 51.0 electrons were 

found in a volume of 906.0\%A^3 in 1 void. 

This is consistent with the presence of 

1[dichloromethane] per formula unit 

which account for 42 electrons.
;
_smtbx_masks_void_probe_radius   0.0
_smtbx_masks_void_truncation_radius 0.0
_shelx_res_checksum              43493
_shelx_fab_checksum              69750
_olex2_submission_special_instructions 'No special instructions were received'