pH-responsive supramolecular switch of a rationally designed dipyrroethene-based chromophore.
Mandal, Debasish; Sarkar, Abani; Behera, Kanhu Charan; Ravikanth, Mangalampalli; Chemical science 16 (2025) 1772–1782; doi:10.1039/d4sc07016j

data_1573552
_publ_section_title
;
 pH-responsive supramolecular switch of a rationally designed
 dipyrroethene-based chromophore.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1772
_journal_page_last               1782
_journal_paper_doi               10.1039/d4sc07016j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C19 H17 N3'
_chemical_formula_sum            'C19 H17 N3'
_chemical_formula_weight         287.367
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-17
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-08-19 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                79.673(10)
_cell_angle_beta                 65.183(8)
_cell_angle_gamma                63.713(9)
_cell_formula_units_Z            2
_cell_length_a                   9.295(2)
_cell_length_b                   9.499(2)
_cell_length_c                   10.348(2)
_cell_measurement_reflns_used    2202
_cell_measurement_temperature    105.00
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.39
_cell_volume                     743.5(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1581
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19667
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.1665
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.17
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2656
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1709 before and 0.1140 after correction.
The Ratio of minimum to maximum transmission is 0.3564.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             304.170
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.3804
_refine_diff_density_min         -0.3871
_refine_diff_density_rms         0.1008
_refine_ls_d_res_high            0.8357
_refine_ls_d_res_low             9.3917
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0988
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0619P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1736
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -9
_reflns_limit_k_max              11
_reflns_limit_k_min              -10
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1639
_reflns_number_total             2666
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc07016j2.cif
_cod_data_source_block           6b
_cod_depositor_comments
'Adding full bibliography for 1573550--1573552.cif.'
_cod_database_code               1573552
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'