Synthesis of fused B,N-heterocycles by alkyne cleavage, NHC ring-expansion and C-H activation at a diboryne
Brueckner, Tobias; Arrowsmith, Merle; Heß, Merlin; Hammond, Kai; Müller, Marcel; Braunschweig, Holger; Chemical Communications  (2019) –; doi:10.1039/C9CC02657F

data_7123465
_publ_section_title
;
 Synthesis of fused B,N-heterocycles by alkyne cleavage, NHC
 ring-expansion and C-H activation at a diboryne
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02657F
_journal_year                    2019
_chemical_formula_moiety         'C70 H80 B2 Fe2 N4, 0.5(C6 H6)'
_chemical_formula_sum            'C73 H83 B2 Fe2 N4'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                75.387(7)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_colour            red
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+2.8764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
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_reflns_number_gt                7380
_reflns_number_total             11628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02657f2.cif
_cod_data_source_block           ToBr050_a
_cod_original_cell_volume        2951.7(12)
_cod_database_code               7123465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              81106