Two resistance-switchable hybrid polyoxotantalates based on {Co2Ta12} clusters
Cao, Yun-Fei; Lin, Yu-Jin; Li, Xin-Xiong; Sun, Yan-Qiong; Zheng, Shou-Tian; CrystEngComm 26 (2024) 3527–3534; doi:10.1039/D4CE00319E

data_7248704
_publ_section_title
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 Two resistance-switchable hybrid polyoxotantalates based on {Co2Ta12}
 clusters
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_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3527
_journal_page_last               3534
_journal_paper_doi               10.1039/D4CE00319E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C4 Co2 K2 N4 Na4 O52 Ta12, 2(Na O5), 12(O)'
_chemical_formula_sum            'C4 H90 Co2 K2 N4 Na6 O74 Ta12'
_chemical_formula_weight         3884.20
_chemical_name_systematic        1
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-25 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                75.6280(10)
_cell_angle_beta                 81.024(2)
_cell_angle_gamma                82.1310(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3393(9)
_cell_length_b                   12.4346(11)
_cell_length_c                   15.4023(13)
_cell_measurement_reflns_used    3857
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.009
_cell_measurement_theta_min      2.752
_cell_volume                     1884.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10914
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.00
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    18.029
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.7272.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    3.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.003
_refine_diff_density_max         3.972
_refine_diff_density_min         -2.554
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+27.5126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4924
_reflns_number_total             6440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00319e2.cif
_cod_data_source_block           mo_cyf20230928a_0m
_cod_depositor_comments
'Adding full bibliography for 7248703--7248704.cif.'
_cod_database_code               7248704
_olex2_refinement_description
;
1. Restrained distances
 N2-C2
 1.4 with sigma of 0.02
 C1-C2
 1.5 with sigma of 0.02
 N1-C1
 1.4 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O34) \\sim Ueq, Uanis(O31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O13)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O10) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O19) \\sim Ueq,
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(O38) \\sim Ueq, Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
: with sigma of 0.01 and sigma for terminal atoms of 0.001
: with sigma of 0.01 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: O31(0.5) O36(0.5)
 Fixed X: N1(0.79176) N2(0.75554)
 Fixed Y: N1(0.32269) N2(0.52251)
 Fixed Z: N1(0.10095) N2(0.14397)
;
_olex2_submission_special_instructions 'No special instructions were received'