Potential Third-Order Nonlinear Optical Response Facilitated by Intramolecular Charge Transfer in a Simple Schiff Base Molecule: Experimental and Theoretical Exploration
Kamaal, Saima; Mehkoom, Mohd; Ali, Arif; Afzal, S. M.; Alam, Mohammad Jane; Ahmad, Shabbir; Ahmad, Musheer; ACS Omega  (2021) –; doi:10.1021/acsomega.0c05557

data_4518505
_publ_section_title
;
 Potential Third-Order Nonlinear Optical Response Facilitated by
 Intramolecular Charge Transfer in a Simple Schiff Base Molecule:
 Experimental and Theoretical Exploration
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c05557
_journal_year                    2021
_chemical_formula_moiety         'C15 H13 N O4, C H4 O'
_chemical_formula_sum            'C16 H17 N O5'
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_chemical_name_common            HMBA
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-11-16 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
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_diffrn_measurement_details      ' 212 frames, detector distance = 60 mm'
_diffrn_measurement_device       '2-circle goniometer'
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_diffrn_measurement_method       'rotation method'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -35
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.702
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_coefficient_mu    0.106
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_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
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_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0401P)^2^+0.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2117
_reflns_number_total             2526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c05557_si_002.cif
_cod_data_source_block           I
_cod_database_code               4518505
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              33916
_shelx_hkl_checksum              74542
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">University Grant Commision</span>
<span class="fundref-subname" data-id=""></span>
<span class="fundref-grant"></span>.
</span>
;