Regulating electrical conductivity and Schottky nature of d10 metal ion-based nanoarchitectonics in coordination polymers
Shit, Manik; Das, Pubali; Samanta, Arnab; Dutta, Basudeb; Das, Mainak; Roy, Sourav; Sinha, Chittaranjan; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; CrystEngComm 26 (2024) 6618–6626; doi:10.1039/D4CE00901K

data_7249500
_publ_section_title
;
 Regulating electrical conductivity and Schottky nature of d10 metal
 ion-based nanoarchitectonics in coordination polymers
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6618
_journal_page_last               6626
_journal_paper_doi               10.1039/D4CE00901K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C80 H70 Cd2 N4 O9, 4.3(H2 O), H1.25 O'
_chemical_formula_sum            'C80 H79.85 Cd2 N4 O14.3'
_chemical_formula_weight         1550.95
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.035(2)
_cell_angle_beta                 92.269(2)
_cell_angle_gamma                103.563(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3834(7)
_cell_length_b                   13.8555(11)
_cell_length_c                   29.438(2)
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.30
_cell_volume                     3691.8(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2420
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            105392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.748
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.480
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+14.3221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10436
_reflns_number_total             13012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00901k2.cif
_cod_data_source_block           bdcd01_a
_cod_depositor_comments
'Adding full bibliography for 7249500--7249501.cif.'
_cod_original_cell_volume        3691.7(5)
_cod_original_formula_sum        'C80 H79.85 Cd2 N4 O14.30'
_cod_database_code               7249500
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O6, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H3B(0.25) O2(0.15) H2A(0.15) H2B(0.15) O6(0.15) H6A(0.15) H6B(0.15)
4.a Free rotating group:
 O14(H14A,H14B), O4(H4A,H4B), O5(H5A,H5B), O3(H3A,H3B), O13(H13A,H13B), O2(H2A,
 H2B), O6(H6A,H6B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C36(H36A,H36B), C39(H39A,H39B), C78(H78A,
 H78B), C79(H79A,H79B), C77(H77A,H77B), C76(H76A,H76B)
4.d Aromatic/amide H refined with riding coordinates:
 C44(H44), C58(H58), C2(H2), C59(H59), C45(H45), C22(H22), C46(H46), C21(H21),
 C19(H19), C1(H1), C18(H18), C42(H42), C41(H41), C64(H64), C47(H47), C23(H23),
 C7(H7), C6(H6), C63(H63), C54(H54), C62(H62), C51(H51), C49(H49), C68(H68),
 C24(H24), C66(H66), C33(H33), C50(H50), C74(H74), C61(H61), C5(H5), C71(H71),
 C26(H26), C14(H14), C67(H67), C57(H57), C4(H4), C9(H9), C28(H28), C11(H11),
 C30(H30), C15(H15), C31(H31), C10(H10), C55(H55), C32(H32), C27(H27), C16(H16),
  C56(H56), C17(H17), C73(H73), C72(H72)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38646
_shelx_hkl_checksum              32921
_olex2_submission_special_instructions 'No special instructions were received'