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_4034210
_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         'C45 H39 B3 F9 N3 O9 S3'
_chemical_formula_sum            'C45 H39 B3 F9 N3 O9 S3'
_chemical_formula_weight         1065.40
_chemical_name_common            'Tris-triflate borazine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.14(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   19.684(4)
_cell_length_c                   18.969(4)
_cell_measurement_reflns_used    12643
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.085
_cell_measurement_theta_min      1.474
_cell_volume                     4953.5(19)
_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)'
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_diffrn_measured_fraction_theta_max 0.981
_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  0.0530
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_theta_full        24.835
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_diffrn_reflns_theta_min         1.474
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
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_diffrn_standards_interval_count 0
_diffrn_standards_number         0
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_exptl_crystal_description       'Thin plate'
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_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
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_refine_diff_density_min         -1.043
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_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)'
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_refine_ls_R_factor_all          0.0596
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+4.4363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             14798
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        4953.4(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034210
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              6217
_shelx_hkl_checksum              3059