Conformational preferences of diimide-based dicarboxylate species and their coordination polymers
Cao, Winnie; Glascott, Bianca K.; Izgorodina, Ekaterina I.; Turner, David R.; CrystEngComm 28 (2026) 736–747; doi:10.1039/D5CE00993F

data_7251446
_publ_section_title
;
 Conformational preferences of diimide-based dicarboxylate species and
 their coordination polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              736
_journal_page_last               747
_journal_paper_doi               10.1039/D5CE00993F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C17 H13 Cd N3 O9'
_chemical_formula_sum            'C17 H13 Cd N3 O9'
_chemical_formula_weight         515.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7900(10)
_cell_length_b                   15.013(3)
_cell_length_c                   25.310(5)
_cell_measurement_reflns_used    8379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.577
_cell_volume                     1820.1(6)
_computing_cell_refinement       'XDS (Kabsch, 1999)'
_computing_data_collection       'BluICE (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1999)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.1694
_diffrn_reflns_av_unetI/netI     0.1635
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8379
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'Australian Synchrotron MX1'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.4342
_exptl_absorpt_correction_T_min  0.2545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1344 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.5861.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.910
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.2473
_refine_ls_R_factor_gt           0.1419
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3587
_refine_ls_wR_factor_ref         0.4283
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                1796
_reflns_number_total             4053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00993f2.cif
_cod_data_source_block           4Cd
_cod_database_code               7251446
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5(2)
 0.5(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C8-C6
 1.39 with sigma of 0.02
 C9-C7
 1.39 with sigma of 0.02
 C5-C3
 1.495 with sigma of 0.02
 C6-C4
 1.495 with sigma of 0.02
 C12-C10
 1.495 with sigma of 0.02
 C11-C9
 1.495 with sigma of 0.02
 C14-O7
 1.26 with sigma of 0.02
 O8-C14
 1.26 with sigma of 0.02
 C16B-N16
 1.46 with sigma of 0.02
 C17B-N16
 1.46 with sigma of 0.02
 O1-C1 = O2-C1
 1.26 with sigma of 0.02
 N16-C16B = N16-C17B
 1.45 with sigma of 0.01
 N16-C15B
 1.32 with sigma of 0.01
 O9-C15B
 1.25 with sigma of 0.01
 O9-C15A
 1.25 with sigma of 0.01
 N10-C15A
 1.32 with sigma of 0.01
 N10-C17A = N10-C16A
 1.45 with sigma of 0.01
 O1-O2
 2.12 with sigma of 0.01
 C16B-C17B
 2.47 with sigma of 0.01
 C16A-C17A
 2.47 with sigma of 0.01
4. Restrained planarity
 N16, C15B, C16B, C17B
 with sigma of 0.1
 O9, N16, C15B, C16B, C17B
 with sigma of 0.1
 O9, N10, C15A, C16A, C17A
 with sigma of 0.1
5. Others
 Fixed Sof: N10(0.5) N16(0.5) C15A(0.5) H15A(0.5) C15B(0.5) H15B(0.5)
 C16A(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C16B(0.5) H16D(0.5) H16E(0.5)
 H16F(0.5) C17A(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C17B(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
6.b Me refined with riding coordinates:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17A(H17A,H17B,H17C), C17B(H17D,
 H17E,H17F)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C15A(H15A), C15B(H15B)
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_shelx_res_checksum              60003
_olex2_submission_special_instructions 'No special instructions were received'