Investigations into the flexibility of the 3D structure and rigid backbone of quinoline by fluorine addition to enhance its blue emission
Alapour, S.; Zamisa, S. J.; Silva, J. R. A.; Alves, C. N.; Omondi, B.; Ramjugernath, D.; Koorbanally, N. A.; CrystEngComm 20 (2018) 2316–; doi:10.1039/C8CE00094H

data_7230351
_publ_section_title
;
 Investigations into the flexibility of the 3D structure and rigid
 backbone of quinoline by fluorine addition to enhance its blue emission
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2316
_journal_paper_doi               10.1039/C8CE00094H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C20 H8 F9 N'
_chemical_formula_sum            'C20 H8 F9 N'
_chemical_formula_weight         433.27
_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
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.8220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.46
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_cell_volume                     3384.59(9)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       20
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_exptl_absorpt_coefficient_mu    0.170
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform'
_exptl_crystal_size_max          0.210
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.532
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_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0467
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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^)+(0.0443P)^2^+2.3720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             8511
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7230349--7230358.cif.'
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_shelx_estimated_absorpt_t_max   0.973
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