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_7243456
_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            'C31 H26 N4 O4'
_chemical_formula_weight         518.56
_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                112.558(2)
_cell_angle_beta                 90.032(3)
_cell_angle_gamma                99.526(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9646(15)
_cell_length_b                   12.144(2)
_cell_length_c                   14.685(3)
_cell_measurement_reflns_used    4134
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.88
_cell_measurement_theta_min      2.60
_cell_volume                     1290.4(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0543
_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^)+(0.1000P)^2^+0.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2961
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01099a2.cif
_cod_data_source_block           H2LDMPA
_cod_depositor_comments
'Adding full bibliography for 7243455--7243460.cif.'
_cod_database_code               7243456
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80553
_shelx_hkl_checksum              4622