Aggregation-induced emission enhancement of chiral boranils
Vaz, Patrícia A. A. M.; Rocha, João; Silva, Artur M. S.; Guieu, Samuel; New Journal of Chemistry 42 (2018) 18166–; doi:10.1039/C8NJ03228A

data_7057789
_publ_section_title
;
 Aggregation-induced emission enhancement of chiral boranils
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18166
_journal_paper_doi               10.1039/C8NJ03228A
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration R
_chemical_formula_moiety         'C15 H15 N O'
_chemical_formula_sum            'C15 H15 N O'
_chemical_formula_weight         225.28
_chemical_name_systematic
;
 (R,E)-2-(((1-phenylethyl)imino)methyl)phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-06-28 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   14.535(16)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.595
_cell_measurement_theta_min      2.239
_cell_volume                     1214(2)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
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_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  ccd
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.077
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
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'Re-crystallisation from solvent: dichloromethane'
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_exptl_transmission_factor_max   0.7461
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_refine_diff_density_max         0.294
_refine_diff_density_min         -0.173
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_refine_ls_abs_structure_details
;
 Flack x determined using 1366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0461
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_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^)+(0.0481P)^2^+0.3374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.777
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_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                3269
_reflns_number_total             3586
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7057789--7057793.cif.'
_cod_database_code               7057789
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014-3
_shelx_res_checksum              1202