Killing two birds with one stone: phosphorylation by a tabun mimic and subsequent capture of cyanide using a single fluorescent chemodosimeter
Mia, Rashid; Cragg, Peter J.; Fronczek, Frank R.; Wallace, Karl J.; New Journal of Chemistry 46 (2022) 21278–21286; doi:10.1039/D2NJ04014J

data_7062191
_publ_section_title
;
 Killing two birds with one stone: phosphorylation by a tabun mimic and
 subsequent capture of cyanide using a single fluorescent chemodosimeter
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21278
_journal_page_last               21286
_journal_paper_doi               10.1039/D2NJ04014J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C24 H27 N3 O4'
_chemical_formula_sum            'C24 H27 N3 O4'
_chemical_formula_weight         421.48
_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   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-06 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                69.320(4)
_cell_angle_beta                 87.965(5)
_cell_angle_gamma                80.713(4)
_cell_formula_units_Z            2
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_cell_length_b                   14.0847(8)
_cell_length_c                   15.9717(9)
_cell_measurement_reflns_used    926
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      58.08
_cell_measurement_theta_min      2.96
_cell_volume                     1059.81(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9299
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        59.015
_diffrn_reflns_theta_max         59.015
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0035(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1468
_reflns_number_total             3045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04014j2.cif
_cod_data_source_block           Wallace32
_cod_database_code               7062191
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              6577