The secondary structures of PEG-functionalized random copolymers derived from (R)- and (S)- families of alkyne polycarbodiimides
Kulikov, Oleg V.; Siriwardane, Dumindika A.; Budhathoki-Uprety, Januka; McCandless, Gregory T.; Mahmood, Samsuddin F.; Novak, Bruce M.; Polymer Chemistry 9 (2018) 2759–; doi:10.1039/C8PY00282G

data_1549397
_publ_section_title
;
 The secondary structures of PEG-functionalized random copolymers derived
 from (R)- and (S)- families of alkyne polycarbodiimides
;
_journal_issue                   20
_journal_name_full               'Polymer Chemistry'
_journal_page_first              2759
_journal_paper_doi               10.1039/C8PY00282G
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C24 H36 N2 S Si'
_chemical_formula_sum            'C24 H36 N2 S Si'
_chemical_formula_weight         412.70
_chemical_name_systematic
1-(hex-5-ynyl)-3-(3-(2-(trimethylsilyl)ethynyl)phenyl)thiourea
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
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_symmetry_space_group_name_Hall  '-I 2ya'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.616(10)
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_cell_length_c                   24.907(6)
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_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      65.56
_cell_measurement_theta_min      3.62
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      299(2)
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_diffrn_measurement_device_type
'Bruker Kappa D8 APEX-II DUO CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
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_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16729
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
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_diffrn_reflns_theta_max         66.934
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_diffrn_source                   'I\mS microfocus tube'
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;
SADABS (Krause, Herbst-Irmer, Sheldrick, & Stalke;  J. Appl. Cryst. 2015, 48,
3-10)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       blade
_exptl_crystal_F_000             1792
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0470
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+1.8528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3412
_reflns_number_total             4474
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Oleg_DBN5_rt_07272017
_cod_depositor_comments          'Adding full bibliography for 1549397.cif.'
_cod_database_code               1549397
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_shelx_res_checksum              86385