The effect of substituents on the aggregation-induced emission of 9,10-phenanthraquinone-hydrazones
Kumar M, Naveen; Lyngkhoi, Deikrisha Lyngdoh; Gaikwad, Sudhakar; Samanta, Debabrata; Khatua, Snehadrinarayan; Pramanik, Susnata; New Journal of Chemistry 47 (2023) 15066–15075; doi:10.1039/D3NJ02198J

data_7062601
_publ_section_title
;
 The effect of substituents on the aggregation-induced emission of
 9,10-phenanthraquinone-hydrazones
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15066
_journal_page_last               15075
_journal_paper_doi               10.1039/D3NJ02198J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C22 H21 N3 O2'
_chemical_formula_weight         359.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-08 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8526(11)
_cell_length_b                   26.8526(11)
_cell_length_c                   5.0570(3)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      2.933
_cell_volume                     3646.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Photon III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8663
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'I\^A?S DIAMOND microfocus Mo tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.604
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.039
_platon_squeeze_details
;
A highly disordered water molecule was found 
during refinement. Also, the locatedpositions 
did not show good convergence during refinement. 
Therefore, squeeze routine of PLATON was used to
remove scattering contribution from solvent molecules.
Squeeze results are appended to the cif. A total of 
~10 electrons are removed from asymmetric unit (Z = 8) 
which may correspond to one water molecule. The atoms removed 
through squeeze are shown in the unit cell contents.
;
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 641 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0562P)^2^+1.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1502
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2253
_reflns_number_total             3190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02198j2.cif
_cod_data_source_block           compound5
_cod_depositor_comments
'Adding full bibliography for 7062600--7062602.cif.'
_cod_original_cell_volume        3646.4(4)
_cod_database_code               7062601
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.997
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              20757
_shelx_fab_checksum              29255