An NMR insight into the solvatochromic behaviour of Brooker's merocyanine dyes
Afri, Michal; Gottlieb, Hugo E.; Fridman, Natalia; Saady, Abed; RSC Advances 15 (2025) 25436–25440; doi:10.1039/D5RA03758A

data_7250696
_publ_section_title
;
 An NMR insight into the solvatochromic behaviour of Brooker's merocyanine
 dyes
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              25436
_journal_page_last               25440
_journal_paper_doi               10.1039/D5RA03758A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C14 H14 N, I, H2 O'
_chemical_formula_sum            'C14 H16 I N O'
_chemical_formula_weight         341.18
_chemical_name_common            Abed17R
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5658
_diffrn_reflns_point_group_measured_fraction_full 0.964
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.992
_diffrn_reflns_theta_min         4.890
_exptl_absorpt_coefficient_mu    18.238
_exptl_absorpt_correction_T_max  0.151
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             672
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_refine_diff_density_max         1.678
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2433
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1586P)^2^+4.5749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1918
_reflns_number_total             2433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra03758a2.cif
_cod_data_source_block           Abed17R
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250696
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.171
_shelx_res_checksum              97250