Oxidative addition/cycloaddition of arenesulfonamides and triflamide to N-allyltriflamide and N,N-diallyltriflamide
Shainyan, B. A.; Astakhova, V. V.; Ganin, A. S.; Moskalik, M. Yu; Sterkhova, I. V.; RSC Adv. 7 (2017) 38951–; doi:10.1039/C7RA05831D

data_7228893
_publ_section_title
;
 Oxidative addition/cycloaddition of arenesulfonamides and triflamide to
 N-allyltriflamide and N,N-diallyltriflamide
;
_journal_issue                   62
_journal_name_full               'RSC Adv.'
_journal_page_first              38951
_journal_paper_doi               10.1039/C7RA05831D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C8 H10 F6 I2 N2 O4 S2'
_chemical_formula_sum            'C8 H10 F6 I2 N2 O4 S2'
_chemical_formula_weight         630.10
_chemical_melting_point          426
_chemical_name_systematic
3,7-diiodo-1,5-bis[(trifluoromethyl)sulfonyl]-1,5-diazocane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.155(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.3052(16)
_cell_length_b                   17.982(3)
_cell_length_c                   18.058(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      5
_cell_volume                     3613.5(10)
_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-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            147899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.150
_diffrn_reflns_theta_min         2.152
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3628
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.500
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_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00110(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0361P)^2^+11.1751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7308
_reflns_number_total             10609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra05831d2.cif
_cod_data_source_block           mo_Astakhova_bak_0m
_cod_original_cell_volume        3613.5(9)
_cod_database_code               7228893
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.549
_shelxl_version_number           2013-3
_shelx_res_checksum              64633