5-[(Pyren-9-ylmethyl)amino]isophthalic acid with nitrogen containing heterocycles: stacking, N–H⋯π interactions and photoluminescence
Sendh, Jagajiban; Singh, Munendra Pal; Baruah, Jubaraj B.; CrystEngComm 23 (2021) 6952–6966; doi:10.1039/D1CE01099A

data_7243459
_publ_section_title
;
 5-[(Pyren-9-ylmethyl)amino]isophthalic acid with nitrogen containing
 heterocycles: stacking, N--H&#x22EF;\p interactions and photoluminescence
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6952
_journal_page_last               6966
_journal_paper_doi               10.1039/D1CE01099A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C34 H26 N6 O4'
_chemical_formula_weight         582.61
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                103.866(5)
_cell_angle_beta                 103.123(5)
_cell_angle_gamma                100.924(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6359(5)
_cell_length_b                   13.6124(9)
_cell_length_c                   14.8657(8)
_cell_measurement_reflns_used    2236
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0050
_cell_measurement_theta_min      2.8640
_cell_volume                     1411.53(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.470
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0538
_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^)+(0.0641P)^2^+0.2398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3203
_reflns_number_total             4968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01099a2.cif
_cod_data_source_block           H2LPTDA
_cod_depositor_comments
'Adding full bibliography for 7243455--7243460.cif.'
_cod_original_cell_volume        1411.53(16)
_cod_database_code               7243459
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99072
_shelx_hkl_checksum              54549