Transforming benzylideneamine N,C-chelate boron compounds to BN-cycloocta-/cyclohepta-trienes bearing a tetrasubstituted B[double bond, length as m-dash]N unit via photoisomerization.
Li, Hai-Jun; Mellerup, Soren K.; Wang, Xiang; Wang, Suning; Chemical communications (Cambridge, England) 54 (2018) 8245–8248; doi:10.1039/c8cc04535f

data_7121913
_publ_section_title
;
 Transforming benzylideneamine N,C-chelate boron compounds to
 BN-cycloocta-/cyclohepta-trienes bearing a tetrasubstituted B[double
 bond, length as m-dash]N unit via photoisomerization.
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8245
_journal_page_last               8248
_journal_paper_doi               10.1039/c8cc04535f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C28 H34 B N'
_chemical_formula_weight         395.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-06 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   11.7695(4)
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_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.29
_cell_volume                     2723.29(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0765
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.359
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_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       Block
_exptl_crystal_F_000             856
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_platon_squeeze_details
' A disordered hexane solvent molecule was removed '
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3966
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04535f2.cif
_cod_data_source_block           hl20-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121913--7121916.cif.
;
_cod_database_code               7121913
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              28601