Design, synthesis, structure, and photophysical features of highly emissive cinnamic derivatives
Paolino, Marco; Reale, Annalisa; Razzano, Vincenzo; Giorgi, Gianluca; Giuliani, Germano; Villafiorita-Monteleone, Francesca; Botta, Chiara; Coppola, Carmen; Sinicropi, Adalgisa; Cappelli, Andrea; New Journal of Chemistry 44 (2020) 13644–13653; doi:10.1039/D0NJ02429E

data_7059783
_publ_section_title
;
 Design, synthesis, structure, and photophysical features of highly
 emissive cinnamic derivatives
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13644
_journal_page_last               13653
_journal_paper_doi               10.1039/D0NJ02429E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C26 H24 O2'
_chemical_formula_sum            'C26 H24 O2'
_chemical_formula_weight         368.45
_chemical_name_systematic
;        
Ethyl (E)-3-[4-(9,9-dimethyl-9H-fluoren-2-yl)phenyl]acrylate 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Direct method'
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.104(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0143(2)
_cell_length_b                   9.4894(2)
_cell_length_c                   23.3187(5)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      4.5
_cell_volume                     1989.57(8)
_computing_cell_refinement
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_computing_data_collection
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_computing_data_reduction
;
Rigaku (2004). RAPID-AUTO Ver. 3.1.1 Rigaku Corporation, Tokyo, Japan 
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
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_diffrn_measurement_device       'three-circle quarter \c goniometer'
_diffrn_measurement_method       'profile data from oscillation \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
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_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0502
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_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_source                   'sealed x-ray tube'
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_diffrn_source_target            Cu
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_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.230
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_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.13
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_exptl_transmission_factor_min   0.7317
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.5777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3232
_reflns_number_total             3605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02429e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7059782--7059783.cif.

 Adding full bibliography for 7059782--7059783.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7059783
_diffrn_measurement_device_type2 'Rigaku R-AXIS SPIDER IP'
_shelx_res_checksum              82772