Tuning the solid-state fluorescence of chalcone crystals via molecular coplanarity and J-aggregate formation
Yu, Fangfang; Wang, Mingliang; Sun, Hao; Shan, Yaqi; Du, Man; Khan, Arshad; Usman, Rabia; Zhang, Wei; Shan, Hongbin; Xu, Chunxiang; RSC Adv. 7 (2017) 8491–; doi:10.1039/C6RA27458G

data_7227545
_publ_section_title
;
 Tuning the solid-state fluorescence of chalcone crystals via molecular
 coplanarity and J-aggregate formation
;
_journal_issue                   14
_journal_name_full               'RSC Adv.'
_journal_page_first              8491
_journal_paper_doi               10.1039/C6RA27458G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C25 H16 O'
_chemical_formula_weight         332.38
_chemical_name_systematic        ' 1-phenyl-3-(1-pyrenyl) prop-2-en-1-one'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.02(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6720(9)
_cell_length_b                   22.405(5)
_cell_length_c                   8.2100(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     826.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            1745
_diffrn_reflns_point_group_measured_fraction_full 0.514
_diffrn_reflns_point_group_measured_fraction_max 0.513
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_min         1.818
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             348
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/chloroform'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                809
_reflns_number_total             1553
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra27458g2.cif
_cod_data_source_block           X
_cod_database_code               7227545
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2014-3
_shelx_res_checksum              77888