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_7251443
_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_absolute_configuration ad
_chemical_formula_moiety         'C38 H34 Co2 N6 O18'
_chemical_formula_sum            'C38 H34 Co2 N6 O18'
_chemical_formula_weight         980.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6350(17)
_cell_length_b                   20.581(4)
_cell_length_c                   12.070(2)
_cell_measurement_reflns_used    56343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      1.72
_cell_volume                     2099.7(7)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71080
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56343
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.72
_diffrn_source                   'Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  'Value not provided by XDS'
_exptl_absorpt_correction_T_min  'Value not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XScale within XDS'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1085P)^2^+1.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                8602
_reflns_number_total             10548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00993f2.cif
_cod_data_source_block           5Co
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7251443
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42A-C38A
 1.35 with sigma of 0.02
 C64A-N62A
 1.5 with sigma of 0.02
 C63A-N62A
 1.5 with sigma of 0.02
 C42A-C39A
 2.4 with sigma of 0.04
 O48A-C39A
 1.25 with sigma of 0.04
 C61A-C64A
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C42A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C43B) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C37B) \\sim Ueq,
Uanis(C37A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C61A) \\sim Ueq, Uanis(N62A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63A) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63A) \\sim Ueq, Uanis(N62A) \\sim Ueq, Uanis(C61A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35B) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(O46A) \\sim Ueq,
Uanis(O46B) \\sim Ueq, Uanis(C45B) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C44A) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(O47B) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(N34A) \\sim Ueq,
Uanis(N34B) \\sim Ueq, Uanis(C33B) \\sim Ueq, Uanis(C33A) \\sim Ueq,
Uanis(C32B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C64B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C30A(0.5) C30B(0.5) C32A(0.5) H32A(0.5) C32B(0.5) H32B(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C33B(0.5) H33D(0.5) H33E(0.5)
 H33F(0.5) N34A(0.5) N34B(0.5) C35A(0.5) C35B(0.5) C36A(0.5) C36B(0.5)
 C37A(0.5) H37A(0.5) C37B(0.5) H37B(0.5) C38A(0.5) C38B(0.5) C39A(0.5)
 C39B(0.5) C41A(0.5) C41B(0.5) C42A(0.5) C42B(0.5) C43A(0.5) H43A(0.5)
 C43B(0.5) H43B(0.5) C44A(0.5) C44B(0.5) C45A(0.5) C45B(0.5) O46A(0.5)
 O46B(0.5) O47A(0.5) O47B(0.5) O48A(0.5) O48B(0.5) O49A(0.5) O49B(0.5)
 C61A(0.5) H61A(0.5) C61B(0.5) H61B(0.5) N62A(0.5) N62B(0.5) C63A(0.5)
 H63A(0.5) H63B(0.5) H63C(0.5) C63B(0.5) H63D(0.5) H63E(0.5) H63F(0.5)
 C64A(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C64B(0.5) H64D(0.5) H64E(0.5) H64F(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C24(H24), C32A(H32A), C32B(H32B), C50(H50)
5.b Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C25(H25A,H25B,H25C), C33A(H33A,H33B,H33C), C33B(H33D,H33E,
 H33F), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C63A(H63A,H63B,H63C), C63B(H63D,H63E,H63F), C64A(H64A,H64B,H64C), C64B(H64D,
 H64E,H64F)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C17(H17), C37A(H37A), C37B(H37B), C43A(H43A), C43B(H43B), C56(H56),
 C61A(H61A), C61B(H61B)
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