6-Aminocoumarin-derived Schiff base gelators: aggregation and sensing of CN−, Fe3+, Cu2+ and CO2 under different conditions
Paul, Eshani; Raza, Rameez; Dhara, Subrata Ranjan; Baildya, Nabajyoti; Ghosh, Kumaresh; RSC Advances 14 (2024) 32759–32770; doi:10.1039/D4RA05503A

data_7249482
_publ_section_title
;
 6-Aminocoumarin-derived Schiff base gelators: aggregation and sensing of
 CN&#x2212;, Fe3+, Cu2+ and CO2 under different conditions
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              32759
_journal_page_last               32770
_journal_paper_doi               10.1039/D4RA05503A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C42 H24 Cu I2 N8 O6'
_chemical_formula_sum            'C42 H24 Cu I2 N8 O6'
_chemical_formula_weight         1054.03
_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   geom
_audit_creation_date             2024-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-08 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.295(6)
_cell_angle_beta                 105.306(6)
_cell_angle_gamma                92.251(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4881(17)
_cell_length_b                   9.0750(18)
_cell_length_c                   14.960(3)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      2.252
_cell_volume                     1107.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20628
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.252
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.8878.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       Plate
_exptl_crystal_F_000             515
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1089
_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^)+(0.0117P)^2^+17.4792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05503a2.cif
_cod_data_source_block           kg_ep_15_2_0m_a
_cod_database_code               7249482
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.7452
_shelx_estimated_absorpt_t_min   0.6616
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 38 electrons were 
found in a volume of 221\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.143[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              10507
_shelx_fab_checksum              43296
_olex2_submission_special_instructions 'No special instructions were received'