Ductile gas barrier poly(ester–amide)s derived from glycolide
Jang, Yoon-Jung; Sangroniz, Leire; Hillmyer, Marc A.; Polymer Chemistry 13 (2022) 3882–3891; doi:10.1039/D2PY00479H

data_1567170
_publ_section_title
;
 Ductile gas barrier poly(ester--amide)s derived from glycolide
;
_journal_issue                   26
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3882
_journal_page_last               3891
_journal_paper_doi               10.1039/D2PY00479H
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C6 H12 N2 O4'
_chemical_formula_weight         176.18
_chemical_melting_point          128
_chemical_name_common            2016z
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-14 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.292(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8643(19)
_cell_length_b                   4.5307(4)
_cell_length_c                   8.7480(7)
_cell_measurement_reflns_used    2182
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      4.00
_cell_volume                     807.99(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4006
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         3.998
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, Sheldrick'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone and water'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6404
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0623P)^2^+0.2195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                994
_reflns_number_total             1241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2py00479h2.cif
_cod_data_source_block           20106z
_cod_depositor_comments
'Adding full bibliography for 1567170--1567172.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              87324