Electron transfer in complexes of B<sup>II</sup> cations with organic π-acceptors: a combined experimental and quantum-chemical study.
Vogler, Daniel; Wolf, Nina; Kaifer, Elisabeth; Himmel, Hans-Jörg; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14354–14366; doi:10.1039/c9dt03151k

data_7701017
_publ_section_title
;
 Electron transfer in complexes of B<sup>II</sup> cations with organic
 \p-acceptors: a combined experimental and quantum-chemical study.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14354
_journal_page_last               14366
_journal_paper_doi               10.1039/c9dt03151k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C H2 Cl2, C25 H30 B2 F3 N6 O5 S, C F3 O3 S'
_chemical_formula_sum            'C27 H32 B2 Cl2 F6 N6 O8 S2'
_chemical_formula_weight         839.27
_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_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-30 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.351(16)
_cell_angle_beta                 108.564(15)
_cell_angle_gamma                117.557(13)
_cell_formula_units_Z            2
_cell_length_a                   12.366(4)
_cell_length_b                   13.352(5)
_cell_length_c                   13.473(5)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.88
_cell_measurement_theta_min      2.71
_cell_volume                     1705.7(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker Photon III C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9907
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture Dual Source'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66454
_diffrn_reflns_theta_full        29.9900
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1360 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.9294. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6338
_exptl_crystal_description       plate
_exptl_crystal_F_000             861.6315
_exptl_crystal_size_max          0.541
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.336
_refine_diff_density_max         0.7519
_refine_diff_density_min         -0.8280
_refine_diff_density_rms         0.0873
_refine_ls_d_res_high            0.7109
_refine_ls_d_res_low             8.4650
_refine_ls_goodness_of_fit_ref   1.0354
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0354
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8515
_reflns_number_total             9838
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt03151k2.cif
_cod_data_source_block           2019_dvnm12_0m_a
_cod_depositor_comments
'Adding full bibliography for 7701014--7701017.cif.'
_cod_original_cell_volume        1705.8(12)
_cod_database_code               7701017
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{C2, C32}
{C4, C34}
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C32)
Uanis(C4) = Uanis(C34)
4. Others
 Sof(C32)=Sof(H32a)=Sof(H32b)=Sof(C33)=Sof(H33a)=Sof(H33b)=Sof(C34)=Sof(H34a)=
 Sof(H34b)=1-FVAR(1)
 Sof(C2)=Sof(H2a)=Sof(H2b)=Sof(C3)=Sof(H3a)=Sof(H3b)=Sof(C4)=Sof(H4a)=Sof(H4b)=
 FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C32(H32a,H32b), C33(H33a,H33b),
 C34(H34a,H34b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C9(H9a,H9b), C10(H10a,
 H10b), C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b),
 C31(H31a,H31b)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'