Elucidating structure–property relationships in Cd(II) coordination polymers for charge transport and Schottky device fabrication
Hossain, Ersad; Sk, Ramjan; Sil, Sayantan; Pramanik, Samit; Ray, Partha Pratim; Ortega-Castro, Joaquin; Frontera, Antonio; Mir, Mohammad Hedayetullah; Mukhopadhyay, Subrata; Dalton Transactions  (2026) –; doi:10.1039/D6DT00393A

data_7720793
_publ_section_title
;
 Elucidating structure-property relationships in Cd(II) coordination
 polymers for enhanced charge transport properties and Schottky device
 fabrication.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6965
_journal_page_last               6975
_journal_paper_doi               10.1039/d6dt00393a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C52 H38 Cd Cl2 N2 O6'
_chemical_formula_sum            'C52 H38 Cd Cl2 N2 O6'
_chemical_formula_weight         970.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-02-13 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                81.5900(10)
_cell_angle_beta                 86.468(2)
_cell_angle_gamma                72.9630(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7835(4)
_cell_length_b                   11.0882(4)
_cell_length_c                   12.0442(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.41
_cell_volume                     1109.27(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1789
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            60044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         1.938
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3321
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1887 before and 0.1272 after correction.
The Ratio of minimum to maximum transmission is 0.4455.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0750P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             5097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00393a2.cif
_cod_data_source_block           sm_eh_2a_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720793--7720794.cif.'
_cod_database_code               7720793
_shelx_shelxl_version_number     2016/6
_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
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C7(H7), C5(H5), C2(H2), C1(H1), C10(H10), C4(H4), C6(H6),
 C18(H18), C21(H21), C13(H13), C19(H19), C11(H11), C20(H20), C12(H12)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_shelx_res_checksum              70817
_olex2_submission_special_instructions 'No special instructions were received'