Effect of residue structure on the thermal and thermoresponsive properties of γ-substituted poly(N-acryloyl-2-pyrrolidones)
Bhat, R.; Patel, H.; Tsai, P.-C.; Sun, X.-L.; Daoud, D.; Lalancette, R. A.; Michniak-Kohn, B.; Pietrangelo, A.; Polym. Chem. 6 (2015) 5993–; doi:10.1039/C5PY00649J

data_1520716
_publ_section_title
;
 Effect of residue structure on the thermal and thermoresponsive
 properties of \g-substituted poly(N-acryloyl-2-pyrrolidones)
;
_journal_issue                   33
_journal_name_full               'Polym. Chem.'
_journal_page_first              5993
_journal_paper_doi               10.1039/C5PY00649J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C25 H45 N O2 S'
_chemical_formula_sum            'C25 H45 N O2 S'
_chemical_formula_weight         423.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14npr7
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-29 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.702(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.479(2)
_cell_length_b                   7.2920(4)
_cell_length_c                   9.0925(6)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.13
_cell_measurement_theta_min      2.36
_cell_volume                     2479.8(3)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11645
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         69.26
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00046(17)
_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   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.1182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+32.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3133
_refine_ls_wR_factor_ref         0.3165
_reflns_number_gt                3512
_reflns_number_total             3940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5py00649j2.cif
_cod_data_source_block           ago1_a
_cod_depositor_comments          'Adding full bibliography for 1520716.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520716