Phthalazine-trione as a blue-green light-emitting moiety: crystal structures, photoluminescence and theoretical calculations
Martins, Felipe Terra; Maia, Lauro June Queiroz; Gasparotto, Gisane; Valdo, Ana Karoline Silva Medanha; Nascimento Neto, José Antônio; Ribeiro, Leandro; de Freitas Rego, Yuri; da Silva, Cleiton Moreira; de Fátima, Ângelo; New Journal of Chemistry 43 (2019) 1313–; doi:10.1039/C8NJ02976H

data_7057998
_publ_section_title
;
 Phthalazine-trione as a blue-green light-emitting moiety: crystal
 structures, photoluminescence and theoretical calculations
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1313
_journal_paper_doi               10.1039/C8NJ02976H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C23 H19 N3 O5'
_chemical_formula_weight         417.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-27 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.750(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7534(7)
_cell_length_b                   18.2637(17)
_cell_length_c                   18.7499(19)
_cell_measurement_reflns_used    8457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.776
_cell_measurement_theta_min      3.397
_cell_volume                     1947.3(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.922
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8457
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.776
_diffrn_reflns_theta_min         3.397
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan (SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0919P)^2^+1.6430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1920
_reflns_number_total             3242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02976h1.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7057997--7057999.cif.'
_cod_database_code               7057998
_shelxl_version_number           2014-3
_shelx_res_checksum              44660
_publcif_funding_html
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