Design and Synthesis of Solution-Processed Redox-Active Bis(Formazanate) Zinc Complex for Resistive Switching Applications
Birara, Sunita; Saini, Shalu; Majumder, Moumita; Lama, Prem; Tiwari, Shree Prakash; Metre, Ramesh K.; Dalton Transactions  (2023) –; doi:10.1039/D3DT02809G

data_7714448
_publ_section_title
;
 Design and Synthesis of Solution-Processed Redox-Active Bis(Formazanate)
 Zinc Complex for Resistive Switching Applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02809G
_journal_year                    2023
_chemical_formula_moiety         'C48 H44 N18 O4 Zn, C H2 Cl2, O'
_chemical_formula_sum            'C49 H46 Cl2 N18 O5 Zn'
_chemical_formula_weight         1103.31
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-08-19 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                109.695(7)
_cell_angle_beta                 116.709(7)
_cell_angle_gamma                96.843(7)
_cell_formula_units_Z            2
_cell_length_a                   14.417(4)
_cell_length_b                   14.593(4)
_cell_length_c                   15.448(5)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.38
_cell_volume                     2588.1(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18273
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.801
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.657
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0568P)^2^+3.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7113
_reflns_number_total             8976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02809g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2588.0(13)
_cod_database_code               7714448
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.806
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27B) \\sim Ueq: with sigma of 0.007 and sigma for terminal atoms of 0.014
3. Others
 Sof(C27B)=Sof(H27B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C28B)=
 Sof(H28B)=Sof(C29B)=Sof(H29B)=1-FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=FVAR(1)
 Sof(Cl2B)=1-FVAR(2)
 Sof(Cl2A)=FVAR(2)
 Fixed Sof: O1W(0.5) O2W(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C27B(H27B), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C25B(H25B), C26B(H26B), C28B(H28B), C29B(H29B)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C)
;
_shelx_res_checksum              15073
_olex2_submission_special_instructions 'No special instructions were received'