ESIPT fluorescence turn-on sensors for detection of short chain inorganic polyphosphate in water.
Roy, Subhra Kanti; Moser, Sandra; Dürr-Mayer, Tobias; Hinkelmann, Rahel; Jessen, Henning J.; Organic & biomolecular chemistry 23 (2025) 1373–1379; doi:10.1039/d4ob01926a

data_7160315
_publ_section_title
;
 ESIPT fluorescence turn-on sensors for detection of short chain inorganic
 polyphosphate in water.
;
_journal_issue                   6
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1373
_journal_page_last               1379
_journal_paper_doi               10.1039/d4ob01926a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C30 H26 Ca Cl2 N2 O12 S4'
_chemical_formula_sum            'C90 H78 Ca3 Cl6 N6 O36 S12'
_chemical_formula_weight         2537.24
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.191(7)
_cell_angle_beta                 108.995(12)
_cell_angle_gamma                106.901(9)
_cell_formula_units_Z            2
_cell_length_a                   15.316(4)
_cell_length_b                   18.777(6)
_cell_length_c                   21.258(6)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6745
_cell_measurement_theta_min      2.1865
_cell_volume                     5126(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 and APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            254457
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.223
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             2604
_exptl_crystal_recrystallization_method
'Crystals were obtained at room temperature by layering of a solution in acetonitrile with methanol, while both phases did not mix completely.'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         31429
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0702P)^2^+1.6552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18573
_reflns_number_total             31429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01926a2.cif
_cod_data_source_block           Jessen_SR_335_a
_cod_depositor_comments
'Adding full bibliography for 7160315--7160316.cif.'
_cod_database_code               7160315
_shelx_shelxl_version_number     2019/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              1528