Influence of cations on charge transport and Schottky properties in mesaconate-bridged isostructural 1D coordination polymers
Hossain, Ersad; Sil, Sayantan; Malik, Srikanta; Goura, Joydeb; Chatterjee, Moumita; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; Mukhopadhyay, Subrata; CrystEngComm 27 (2025) 7531–7539; doi:10.1039/D5CE00789E

data_7251043
_publ_section_title
;
 Influence of cations on charge transport and Schottky properties in
 mesaconate-bridged isostructural 1D coordination polymers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7531
_journal_page_last               7539
_journal_paper_doi               10.1039/D5CE00789E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C47 H36 Cd N2 O5, O'
_chemical_formula_sum            'C47 H36 Cd N2 O6'
_chemical_formula_weight         837.18
_chemical_name_systematic        Monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-23
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-08 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.201(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5067(4)
_cell_length_b                   16.2821(5)
_cell_length_c                   15.4048(4)
_cell_measurement_reflns_used    14185
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      31.0200
_cell_measurement_theta_min      4.6460
_cell_volume                     3786.65(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.755
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     24.00  78.00   0.50    6.00    --    5.54  59.00  -5.00  108
  2  \w    -22.00  25.00   0.50    6.00    --   -5.23 -99.00-120.00   94
  3  \w    -23.00   2.00   0.50    6.00    --   -5.23 -99.00 -30.00   50
  4  \w    -22.00  23.00   0.50    6.00    --   -5.23 -99.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352068000
_diffrn_orient_matrix_UB_12      -0.0030772000
_diffrn_orient_matrix_UB_13      -0.0222224000
_diffrn_orient_matrix_UB_21      -0.0227498000
_diffrn_orient_matrix_UB_22      -0.0320425000
_diffrn_orient_matrix_UB_23      -0.0270446000
_diffrn_orient_matrix_UB_31      -0.0211810000
_diffrn_orient_matrix_UB_32      0.0293485000
_diffrn_orient_matrix_UB_33      -0.0318382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22483
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.980
_diffrn_reflns_theta_min         4.427
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         9109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+2.8259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7395
_reflns_number_total             9109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00789e2.cif
_cod_data_source_block           jg-cd-lt
_cod_depositor_comments
'Adding full bibliography for 7251043--7251044.cif.'
_cod_database_code               7251043
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O Cd'
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C1(H1), C36(H36), C5(H5), C21(H21), C2(H2), C22(H22),
 C10(H10), C15(H15), C28(H28), C34(H34), C25(H25), C17(H17), C41(H41), C38(H38),
  C39(H39), C20(H20), C11(H11), C27(H27), C24(H24), C46(H46), C13(H13),
 C31(H31), C12(H12), C33(H33), C40(H40), C32(H32), C19(H19), C18(H18)
2.c Idealised Me refined as rotating group:
 C45(H45a,H45b,H45c)
;
_shelx_res_checksum              51325
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.093
_oxdiff_exptl_absorpt_empirical_full_min 0.854