Alkyl radical triggered in situ SO2-capture cascades
Su, Xiaolong; Huang, Honggui; Hong, Wei; Cui, Jianchao; Yu, Menglin; Li, Yi; Chemical Communications  (2017) –; doi:10.1039/C7CC08362A

data_7120886
_publ_section_title
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 Alkyl radical triggered in situ SO2-capture cascades
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC08362A
_journal_year                    2017
_chemical_formula_sum            'C27 H27 N O4 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-07-26 deposited with the CCDC.
2017-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.716(5)
_cell_angle_gamma                90
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_cell_length_a                   24.6971(12)
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_cell_measurement_reflns_used    8481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5600
_cell_measurement_theta_min      2.3310
_cell_volume                     4754.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD area-detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
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_diffrn_reflns_theta_max         31.018
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08362a2.cif
_cod_data_source_block           honggui00
_cod_depositor_comments
;

2018-02-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4754.7(4)
_cod_original_formula_sum        'C54 H54 N2 O8 S2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     923.11
_cod_database_code               7120886
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              2757