Strategy for the improvement of electrical conductivity of a 3D Zn(ii)-coordination polymer doubly bridged by mesaconato and pyridyl-isonicotinoyl hydrazide based Schottky diode device
Shit, Manik; Karan, Arnab Kanti; Sahoo, Dipankar; Manik, Nabin Baran; Dutta, Basudeb; Sinha, Chittaranjan; New Journal of Chemistry 47 (2023) 5922–5929; doi:10.1039/D2NJ05455H

data_7062304
_publ_section_title
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 Strategy for the improvement of electrical conductivity of a 3D
 Zn(ii)-coordination polymer doubly bridged by mesaconato and
 pyridyl-isonicotinoyl hydrazide based Schottky diode device
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5922
_journal_page_last               5929
_journal_paper_doi               10.1039/D2NJ05455H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C17 H14 N4 O5 Zn, 2(O)'
_chemical_formula_sum            'C17 H14 N4 O7 Zn'
_chemical_formula_weight         451.69
_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   geom
_audit_creation_date             2023-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.254(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6228(19)
_cell_length_b                   15.296(3)
_cell_length_c                   14.557(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.28
_cell_volume                     2443.2(7)
_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 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  0.1274
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.856
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0999 after correction.
The Ratio of minimum to maximum transmission is 0.4765.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0942
_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^)+(0.1412P)^2^+4.7345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2405
_refine_ls_wR_factor_ref         0.2946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2497
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05455h2.cif
_cod_data_source_block           manikzn_a
_cod_depositor_comments          'Adding full bibliography for 7062304.cif.'
_cod_database_code               7062304
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O9) = Uanis(O6)
3. Others
 Fixed Sof: H3A(0.37445) H2(0.62555) C17(0.62555) H17A(0.62555) H17B(0.62555)
 H17C(0.62555) O6(0.5) O7(0.5) C18(0.37445) H18A(0.37445) H18B(0.37445)
 H18C(0.37445) O8(0.5) O9(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C11(H11), C16(H16), C3(H3A), C15(H15), C5(H5), C6(H6), C9(H9), C2(H2),
  C8(H8), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              26484
_olex2_submission_special_instructions 'No special instructions were received'