1D chains and an open 3D network from poly(diethylamidinium) cations and polycarboxylate anions
Perry-Britton, Meabh K. S.; Du, Jessica J.; White, Nicholas G.; CrystEngComm 28 (2026) 990–999; doi:10.1039/D5CE01146A

data_7251463
_publ_section_title
;
 1D chains and an open 3D network from poly(diethylamidinium) cations and
 polycarboxylate anions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              990
_journal_page_last               999
_journal_paper_doi               10.1039/D5CE01146A
_journal_volume                  28
_journal_year                    2026
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C45 H64 N8, C29 H16 O8'
_chemical_formula_sum            'C74 H80 N8 O8'
_chemical_formula_weight         1209.50
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.0803(5)
_cell_length_b                   26.6383(5)
_cell_length_c                   26.8475(5)
_cell_measurement_reflns_used    19703
_cell_measurement_temperature    150
_cell_measurement_theta_max      47.26
_cell_measurement_theta_min      2.32
_cell_volume                     21512.6(7)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'ShelXT, (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     3.185
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            88872
_diffrn_reflns_theta_full        54.242
_diffrn_reflns_theta_max         49.607
_diffrn_reflns_theta_min         2.215
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5152
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1620
_refine_ls_shift/su_max          0.0002102
_refine_ls_shift/su_mean         0.0000209
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2157
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2157
_reflns_limit_h_max              31
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                6552
_reflns_number_total             13143
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   7.55
_oxford_diffrn_Wilson_scale      205.03
_oxford_refine_ls_scale          0.14952(8)
_cod_data_source_file            d5ce01146a2.cif
_cod_data_source_block           Tetra_tetra
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P b c n '
_cod_database_code               7251463
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.1980
_reflns_number_all               10868
_platon_squeeze_void_probe_radius 1.20