Single Heteroatom Fine-Tuning of the Emissive Properties in Organoboron Complexes with 7-(Azaheteroaryl)indole Systems.
Más-Montoya, Miriam; Usea, Laura; Espinosa Ferao, Arturo; Montenegro, María F; Ramírez de Arellano, Carmen; Tárraga, Alberto; Rodríguez-López, José N; Curiel, David; The Journal of organic chemistry 81 (2016) 3296–3302; doi:10.1021/acs.joc.6b00265

data_4036673
_publ_section_title
;
 Single Heteroatom Fine-Tuning of the Emissive Properties in Organoboron
 Complexes with 7-(Azaheteroaryl)indole Systems.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3296
_journal_page_last               3302
_journal_paper_doi               10.1021/acs.joc.6b00265
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C35 H36 B N3'
_chemical_formula_weight         509.48
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
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_cell_length_a                   12.742(3)
_cell_length_b                   14.710(3)
_cell_length_c                   29.880(6)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.0249
_cell_measurement_theta_min      3.1534
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_computing_cell_refinement       'CrysAlisPro (Agilent Technologies,2014)'
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_computing_molecular_graphics    'CrystalMaker(CM Software 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Oxford Diffraction'
_diffrn_measurement_method       \w-scan
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_av_unetI/netI     0.2595
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.161
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.2488
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1904
_reflns_number_total             4947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b00265_si_003.cif
_cod_data_source_block           DCC_lu15H84
_cod_original_cell_volume        5600.9(19)
_cod_database_code               4036673
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46137
_shelx_hkl_checksum              22945