Monophenyl luminescent material with dual-state emission and pH sensitivity for cell imaging.
Jin, Yuxin; Jiang, Bingli; Song, Huajian; Mei, Chanming; Liu, Zuoan; Zhang, Xiakai; Liu, Jinyuan; Gong, Yongyang; RSC advances 14 (2024) 10942–10952; doi:10.1039/d4ra01422g

data_7248391
_publ_section_title
;
 Monophenyl luminescent material with dual-state emission and pH
 sensitivity for cell imaging.
;
_journal_issue                   16
_journal_name_full               'RSC advances'
_journal_page_first              10942
_journal_page_last               10952
_journal_paper_doi               10.1039/d4ra01422g
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C22 H34 N4 O6'
_chemical_formula_sum            'C22 H36 N4 O6'
_chemical_formula_weight         452.55
_chemical_name_common            DMSS-AM
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-31 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.105(4)
_cell_length_b                   7.746(3)
_cell_length_c                   15.032(8)
_cell_measurement_reflns_used    323
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      5.23
_cell_volume                     1176.4(9)
_computing_cell_refinement       'cis-12 2023.11.22'
_computing_data_reduction        'cis-12 2023.11.22'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.499
_diffrn_reflns_theta_min         5.227
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0863 after correction.
The Ratio of minimum to maximum transmission is 0.7558.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             488
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1368P)^2^+0.0191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1504
_reflns_number_total             2158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra01422g2.cif
_cod_data_source_block           DMSS-AM
_cod_original_cell_volume        1176.5(9)
_cod_database_code               7248391
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              42984
_shelx_fab_checksum              53632
_olex2_submission_special_instructions 'No special instructions were received'