Tuning uracil derivatives for the AIE-based detection of pyrene at a nano-molar level: single-crystal X-ray structure and DFT support
Banerjee, Mahuya; Ghosh, Milan; Ta, Sabyasachi; Ghosh, Subhasis; Das, Debasis; New Journal of Chemistry 44 (2020) 15376–15386; doi:10.1039/D0NJ03024D

data_7059897
_publ_section_title
;
 Tuning uracil derivatives for the AIE-based detection of pyrene at a
 nano-molar level: single-crystal X-ray structure and DFT support
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15376
_journal_page_last               15386
_journal_paper_doi               10.1039/D0NJ03024D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C12 H13 Cl N6 O4'
_chemical_formula_weight         340.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-21 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.801(17)
_cell_angle_beta                 89.818(17)
_cell_angle_gamma                70.483(16)
_cell_formula_units_Z            4
_cell_length_a                   6.9420(19)
_cell_length_b                   7.3544(19)
_cell_length_c                   32.837(9)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.801
_cell_measurement_theta_min      2.481
_cell_volume                     1580.1(8)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            13514
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.801
_diffrn_reflns_theta_min         2.481
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5241
_reflns_number_total             7797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03024d2.cif
_cod_data_source_block           L
_cod_depositor_comments          'Adding full bibliography for 7059897.cif.'
_cod_original_cell_volume        1580.1(7)
_cod_original_formula_sum        'C12 H13 N6 O4Cl'
_cod_database_code               7059897
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.816
_exptl_absorpt_special_details
;
 Additional spherical absorption correction applied with mu*r =  0.0400
 Lambda/2 correction factor = 0.00150
;
_shelx_res_checksum              67121