Radical Ring-Closing/Ring-Opening Cascade Polymerization.
Huang, Hanchu; Wang, Wenqi; Zhou, Zefeng; Sun, Bohan; An, Meirui; Haeffner, Fredrik; Niu, Jia; Journal of the American Chemical Society 141 (2019) 12493–12497; doi:10.1021/jacs.9b05568

data_4127703
_publ_section_title
;
 Radical Ring-Closing/Ring-Opening Cascade Polymerization.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12493
_journal_page_last               12497
_journal_paper_doi               10.1021/jacs.9b05568
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C23 H30 N4 O6 S2 [+ solvent]'
_chemical_formula_sum            'C23 H30 N4 O6 S2'
_chemical_formula_weight         522.63
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.610(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3464(6)
_cell_length_b                   23.8926(11)
_cell_length_c                   10.3661(5)
_cell_measurement_reflns_used    6840
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      3.80
_cell_volume                     2880.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa DUO CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17102
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.714
_diffrn_reflns_theta_max         66.714
_diffrn_reflns_theta_min         3.801
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\uS'
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. (2016). SADABS. Bruker AXS Inc. Madison, WI USA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5075
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0913P)^2^+1.7965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4145
_reflns_number_total             5075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05568_si_002.cif
_cod_data_source_block           C23H30N4O6S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4127703
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.398
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              60088
_shelx_hkl_checksum              87533
_shelx_fab_checksum              72524