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_7057997
_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 Cl N2 O3'
_chemical_formula_weight         406.85
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-04-11 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.176(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2427(2)
_cell_length_b                   13.2218(4)
_cell_length_c                   24.3513(8)
_cell_measurement_reflns_used    9240
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.545
_cell_measurement_theta_min      3.636
_cell_volume                     2006.86(11)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.962
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9240
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.545
_diffrn_reflns_theta_min         3.636
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.803
_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    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0622P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2232
_reflns_number_total             3421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02976h1.cif
_cod_data_source_block           B6C4
_cod_depositor_comments
'Adding full bibliography for 7057997--7057999.cif.'
_cod_database_code               7057997
_shelxl_version_number           2014-3
_shelx_res_checksum              39415