Photoactive Boron-Nitrogen-Carbon Hybrids: From Azo-borazines to Polymeric Materials.
Oubaha, Hamid; Demitri, Nicola; Rault-Berthelot, Joëlle; Dubois, Philippe; Coulembier, Olivier; Bonifazi, Davide; The Journal of organic chemistry 84 (2019) 9101–9116; doi:10.1021/acs.joc.9b01046

data_4034211
_publ_section_title
;
 Photoactive Boron-Nitrogen-Carbon Hybrids: From Azo-borazines to
 Polymeric Materials.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9101
_journal_page_last               9116
_journal_paper_doi               10.1021/acs.joc.9b01046
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C60 H84 B3 N3 O3 Si3, 0.5(C3 H6 O)'
_chemical_formula_sum            'C61.5 H87 B3 N3 O3.5 Si3'
_chemical_formula_weight         1041.04
_chemical_name_common
'Tert-butyldimethylsilyl (TBDMS)-protected borazine'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                114.820(10)
_cell_angle_beta                 95.050(6)
_cell_angle_gamma                91.000(6)
_cell_formula_units_Z            2
_cell_length_a                   10.840(2)
_cell_length_b                   17.260(3)
_cell_length_c                   18.410(4)
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.624
_cell_measurement_theta_min      1.207
_cell_volume                     3108.5(11)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113320
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.207
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       'Thin plate'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0284(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         18488
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+1.3653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18063
_reflns_number_total             18488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01046_si_002.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C61.50 H87 B3 N3 O3.50 Si3'
_cod_database_code               4034211
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.991
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              75632
_shelx_hkl_checksum              96739