Topological and packing mode modification for solid-state emission enhancement of bis(perfluorostyryl)furan derivatives
Faurie, Alexandre; Mallet, Charlotte; Allain, Magali; Skene, W. G.; Frère, Pierre; New J. Chem. 40 (2016) 6728–; doi:10.1039/C5NJ03561A

data_7055598
_publ_section_title
;
 Topological and packing mode modification for solid-state emission
 enhancement of bis(perfluorostyryl)furan derivatives
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6728
_journal_paper_doi               10.1039/C5NJ03561A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C21 H5 F10 N1 O1'
_chemical_formula_sum            'C21 H5 F10 N O'
_chemical_formula_weight         477.26
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-27T09:58:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2014-11-07 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.72(2)
_cell_angle_beta                 101.45(1)
_cell_angle_gamma                116.12(1)
_cell_formula_units_Z            2
_cell_length_a                   7.495(1)
_cell_length_b                   8.509(1)
_cell_length_c                   16.398(3)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      3.08
_cell_volume                     912.1(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1678
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25979
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_diffrn_reflns_theta_max         25.98
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            yellow
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+1.1243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.097
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_reflns_number_gt                1595
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03561a2.cif
_cod_data_source_block           sad
_cod_depositor_comments
'Adding full bibliography for 7055598--7055600.cif.'
_cod_original_cell_volume        912.1(2)
_cod_database_code               7055598