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_7251044
_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 N2 O5 Zn, H2 O'
_chemical_formula_sum            'C47 H38 N2 O6 Zn'
_chemical_formula_weight         792.16
_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                 103.720(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3041(8)
_cell_length_b                   15.6105(15)
_cell_length_c                   15.5655(11)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    182(110)
_cell_measurement_theta_max      30.5430
_cell_measurement_theta_min      3.3650
_cell_volume                     3612.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      182(110)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_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     14.00  39.00   0.50   10.00    --    5.69  92.00-135.00   50
  2  \w      0.00  78.00   0.50   10.00    --    5.69  59.00 121.00  156
  3  \w    -17.00  26.00   0.50   10.00    --   -5.38 -99.00 -30.00   86
  4  \w    -16.00  13.00   0.50   10.00    --   -5.38 -99.00 -60.00   58
;
_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      0.0097197000
_diffrn_orient_matrix_UB_12      -0.0025640000
_diffrn_orient_matrix_UB_13      -0.0422669000
_diffrn_orient_matrix_UB_21      -0.0273822000
_diffrn_orient_matrix_UB_22      0.0364321000
_diffrn_orient_matrix_UB_23      -0.0140156000
_diffrn_orient_matrix_UB_31      0.0378296000
_diffrn_orient_matrix_UB_32      0.0270492000
_diffrn_orient_matrix_UB_33      0.0147546000
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17876
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1604P)^2^+1.7161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4642
_reflns_number_total             6971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00789e2.cif
_cod_data_source_block           jg-zn-lt_auto
_cod_depositor_comments
'Adding full bibliography for 7251043--7251044.cif.'
_cod_database_code               7251044
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O Zn'
_chemical_oxdiff_usercomment     26-08-2023
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.917
_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. Restrained distances
 C28-C27
 1.33 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of
0.06 and sigma for terminal atoms of 0.002
Uanis(C28) = Uanis(C27)
Uanis(C24) = Uanis(C27)
Uanis(C23) = Uanis(C24)
4.a Free rotating group:
 O6(H6A,H6B)
4.b Rotating group:
 O5(H5A,H5B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C20(H20), C15(H15), C2(H2), C1(H1), C4(H4), C46(H46), C7(H7),
 C22(H22), C36(H36), C17(H17), C10(H10), C18(H18), C19(H19), C23(H23), C13(H13),
  C38(H38), C34(H34), C11(H11), C41(H41), C12(H12), C31(H31), C33(H33),
 C26(H26), C39(H39), C25(H25), C32(H32), C28(H28), C40(H40), C27(H27)
4.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C)
;
_shelx_res_checksum              28873
_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 5.227
_oxdiff_exptl_absorpt_empirical_full_min 0.601