N-centered, yet Persistent: Isolation of N2O-Based Radicals through FLP-type Stabilization
Orellana Ben Amor, Andrea; Vendier, Laure; Cesar, Vincent; Maurel, Vincent; Panetier, Julien Andre; Queyriaux, Nicolas; Chemical Science  (2025) –; doi:10.1039/D5SC08152A

data_1576329
_publ_section_title
;
 N-centered, yet Persistent: Isolation of N2O-Based Radicals through
 FLP-type Stabilization
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC08152A
_journal_year                    2025
_chemical_formula_moiety         'C53 H67 B K N4 O3'
_chemical_formula_sum            'C53 H67 B K N4 O3'
_chemical_formula_weight         858.01
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2mxg23
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.071(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9997(8)
_cell_length_b                   17.903(3)
_cell_length_c                   23.0536(15)
_cell_measurement_reflns_used    4517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.4090
_cell_measurement_theta_min      3.8710
_cell_volume                     4915.0(9)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33190
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.088
_diffrn_reflns_theta_max         65.088
_diffrn_reflns_theta_min         3.134
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       needle
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0571P)^2^+2.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             8315
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08152a2.cif
_cod_data_source_block           20230719AndreaN
_cod_original_cell_volume        4914.9(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576329
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              58091