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_7249501
_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         'C40 H37 N2 O6 Zn2, N O3, H2 O'
_chemical_formula_sum            'C40 H39 N3 O10 Zn2'
_chemical_formula_weight         852.48
_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
_audit_creation_date             2024-08-21
_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                72.307(13)
_cell_angle_beta                 72.215(10)
_cell_angle_gamma                76.897(9)
_cell_formula_units_Z            2
_cell_length_a                   9.489(3)
_cell_length_b                   14.585(4)
_cell_length_c                   15.052(4)
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.90
_cell_volume                     1869.1(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66407
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         2.896
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0074(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0272P)^2^+0.9155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7437
_reflns_number_total             8256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00901k2.cif
_cod_data_source_block           hmbd_z6adipic_a
_cod_depositor_comments
'Adding full bibliography for 7249500--7249501.cif.'
_cod_database_code               7249501
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.900
_shelx_estimated_absorpt_t_min   0.794
_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.a Free rotating group:
 O2(H2A,H2B)
2.b Rotating group:
 O1(H1A,H1B)
2.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C19(H19A,H19B), C22(H22A,H22B), C20(H20A,H20B)
2.d Aromatic/amide H refined with riding coordinates:
 C24(H24), C7(H7), C28(H28), C30(H30), C25(H25), C33(H33), C29(H29), C6(H6),
 C1(H1), C5(H5), C2(H2), C15(H15), C4(H4), C17(H17), C38(H38), C27(H27),
 C10(H10), C34(H34), C13(H13), C39(H39), C36(H36), C12(H12), C16(H16), C35(H35),
  C11(H11), C40(H40)
;
_shelx_res_checksum              40812
_shelx_hkl_checksum              52166
_olex2_submission_special_instructions 'No special instructions were received'