First example of solid-state luminescent borasiloxane-based chiral helices assembled through N-B bonds.
Podda, Enrico; Coles, Simon J.; Horton, Peter N.; Lickiss, Paul D.; Bull, Okpara S.; Orton, James B.; Pintus, Anna; Pugh, David; Carla Aragoni, M.; Davies, Robert P.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 3782–3785; doi:10.1039/d1dt00114k

data_7706665
_publ_section_title
;
 First example of solid-state luminescent borasiloxane-based chiral
 helices assembled through N-B bonds.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3782
_journal_page_last               3785
_journal_paper_doi               10.1039/d1dt00114k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H26 B2 F4 O4 Si2'
_chemical_formula_sum            'C36 H26 B2 F4 O4 Si2'
_chemical_formula_weight         676.37
_chemical_name_systematic
'4,8-bis(3,5-difluorophenyl)-2,2,6,6-tetraphenyl- 1,3,5,7,2,6,4,8-tetraoxadisiladiborocane'
_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   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.173(4)
_cell_angle_beta                 82.544(3)
_cell_angle_gamma                89.851(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7686(3)
_cell_length_b                   12.6193(5)
_cell_length_c                   15.6914(7)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      27.3840
_cell_measurement_theta_min      2.5650
_cell_volume                     1628.09(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3, Crystalmaker'
_computing_publication_material  'WinGX, enCIFer'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'Olex-2, SHELXS'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8704
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             5686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00114k2.cif
_cod_data_source_block           Compound_3
_cod_depositor_comments
'Adding full bibliography for 7706663--7706667.cif.'
_cod_database_code               7706665
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.966
_oxdiff_exptl_absorpt_empirical_full_min 0.969
_oxdiff_exptl_absorpt_empirical_full_max 1.030
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              90841
_shelx_hkl_checksum              58929