Crystal structure, Thermodynamics, and Crystallization of Bio-based Polyamide 56 salt
Yang, Pengpeng; Peng, Xiaoqiang; Wang, Sen; Li, Dong; Li, Ming; Jiao, Pengfei; Zhuang, Wei; Wu, Jianglan; Wen, Qingshi; Ying, Hanjie; CrystEngComm  (2020) –; doi:10.1039/D0CE00198H

data_7240228
_publ_section_title
;
 Crystal structure, Thermodynamics, and Crystallization of Bio-based
 Polyamide 56 salt
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00198H
_journal_year                    2020
_chemical_formula_moiety         'C11 H24 N2 O4? 2 H2O'
_chemical_formula_sum            'C11 H28 N2 O6'
_chemical_formula_weight         284.35
_chemical_name_common
'Cadavarine adipate;Pentane-1,5-diamine adipate'
_chemical_name_systematic        '1,5-Diaminopentane adipate'
_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-2014/7
_audit_update_record
;
2018-01-22 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.068(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.435(2)
_cell_length_b                   4.6351(6)
_cell_length_c                   17.7856(19)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.54
_cell_volume                     1513.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.979
_diffrn_reflns_theta_max         24.979
_diffrn_reflns_theta_min         2.540
_exptl_absorpt_coefficient_mu    0.100
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       Block
_exptl_crystal_F_000             624
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      22.880
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0397P)^2^+1.1257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1187
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00198h2.cif
_cod_data_source_block           20161213NGDY_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7240228
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              26335