Re(i)-nitroxide complexes
Maryunina, Kseniya; Letyagin, Gleb; Bogomyakov, Artem; Morozov, Vitaly; Tumanov, Sergey; Veber, Sergey; Fedin, Matvey; Saverina, Evgeniya; Syroeshkin, Mikhail; Egorov, Mikhail; Romanenko, Galina; Ovcharenko, Victor; RSC Advances 11 (2021) 19902–19907; doi:10.1039/D1RA02159A

data_7242965
_publ_section_title
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 Re(i)-nitroxide complexes
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              19902
_journal_page_last               19907
_journal_paper_doi               10.1039/D1RA02159A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C15 H16 N2 O5 Re'
_chemical_formula_weight         490.50
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0007(3)
_cell_length_b                   10.2467(2)
_cell_length_c                   20.5719(4)
_cell_measurement_reflns_used    6742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.25
_cell_volume                     3358.04(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    7.262
_exptl_absorpt_correction_T_max  0.4803
_exptl_absorpt_correction_T_min  0.1987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       plate
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0805P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4704
_reflns_number_total             8308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02159a2.cif
_cod_data_source_block           2058drs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242965
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83269