Fluorine-induced emission enhancement of tolanes via formation of tight molecular aggregates
Morita, Masato; Yamada, Shigeyuki; Konno, Tsutomu; New Journal of Chemistry 44 (2020) 6704–6708; doi:10.1039/D0NJ01268H

data_7059495
_publ_section_title
;
 Fluorine-induced emission enhancement of tolanes via formation of tight
 molecular aggregates
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6704
_journal_page_last               6708
_journal_paper_doi               10.1039/D0NJ01268H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C16 H10 F4 O2'
_chemical_formula_sum            'C16 H10 F4 O2'
_chemical_formula_weight         310.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
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Olex2 1.3
(compiled Sep 10 2019 10:52:38 for OlexSys, GUI svn.r5938)
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_audit_update_record
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2020-02-05 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
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;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  22.00   0.25    1.35    --    5.00  76.00 150.00  104
  2  \w     27.00  53.00   0.25    1.35    --    5.00  76.00 150.00  104
  3  \w     40.00  77.00   0.25    1.35    --  -11.60  57.00  30.00  148
  4  \w    -51.00  -9.00   0.25    1.35    --  -11.60  76.00 120.00  168
  5  \w    -33.00  -6.00   0.25    1.35    --  -11.60  57.00 -30.00  108
  6  \w      1.00  70.00   0.25    1.35    --  -11.60  57.00 -30.00  276
  7  \w    -53.00  28.00   0.25    1.35    --  -11.60  76.00-120.00  324
  8  \w    -47.00  15.00   0.25    1.35    --  -11.60  57.00  30.00  248
  9  \w    -66.00  76.00   0.25    1.35    --  -11.60  19.00 150.00  568
;
_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_21      0.0333447000
_diffrn_orient_matrix_UB_22      -0.0105833000
_diffrn_orient_matrix_UB_23      -0.0505825000
_diffrn_orient_matrix_UB_31      0.0128994000
_diffrn_orient_matrix_UB_32      0.0864889000
_diffrn_orient_matrix_UB_33      -0.0021674000
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.705
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.134
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.494
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_exptl_crystal_size_mid          0.283
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.0451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1980
_reflns_number_total             3147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj01268h2.cif
_cod_data_source_block           c1_4f_c1
_cod_depositor_comments
;Adding full bibliography for 7059490--7059495.cif.

 Adding full bibliography for 7059490--7059495.cif.
;
_cod_original_cell_volume        689.46(7)
_cod_database_code               7059495
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H10F4O2
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00I(H00I), C00J(H00J)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00M(H00E,H00F,H00H)
;
_shelx_res_checksum              29403
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
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