Molecular Nonvolatile Memory Based on [α-GeW12O40]4‒/Metalloviologen Hybrids Can Work at High Temperature Monitored by Chromism
Chen, Bin; Huang, You-Ren; Song, Kai-Yue; Lin, Xiang-Ling; Li, Hao-Hong; Chen, Zhi-Rong; Chemistry of Materials 33 (2021) 2178–2186; doi:10.1021/acs.chemmater.1c00090

data_4003879
_publ_section_title
;
 Molecular Nonvolatile Memory Based on [\a-GeW12O40]4--/Metalloviologen
 Hybrids Can Work at High Temperature Monitored by Chromism
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2178
_journal_page_last               2186
_journal_paper_doi               10.1021/acs.chemmater.1c00090
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C40 H44 Co2 N8 O14, Ge O40 W12, 3(O), H2 O'
_chemical_formula_sum            'C40 H46 Co2 Ge N8 O58 W12'
_chemical_formula_weight         3963.50
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                91.8600(10)
_cell_angle_beta                 96.8860(10)
_cell_angle_gamma                97.3670(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8864(7)
_cell_length_b                   11.9974(7)
_cell_length_c                   13.1689(8)
_cell_measurement_reflns_used    8934
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.60
_cell_volume                     1846.84(19)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      175.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0193
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11366
_diffrn_reflns_point_group_measured_fraction_full 0.740
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        25.044
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_min         1.714
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.554
_exptl_absorpt_correction_T_max  0.0435
_exptl_absorpt_correction_T_min  0.0158
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.3632.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.564
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.218
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.372(17)
_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     1099
_refine_ls_number_reflns         9685
_refine_ls_number_restraints     287
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0247P)^2^+21.0397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.527
_reflns_Friedel_fraction_full    0.511
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                9364
_reflns_number_total             9685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm1c00090_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4003879--4003880.cif.'
_cod_database_code               4003879
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.245
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.628(17)
 0.372(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Co2-H31A \\sim Co2-H31B
 with sigma of 0.02
 Co2-H30A \\sim Co2-H30B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O56) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.02
Uanis(O55) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C10, C9, C8, N2, C7, C6, C3, C2, C4, C5, N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17, N3, C13, C16, C18, C19, C12, C20, C15, C14, N4, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6.a Free rotating group:
 O30(H30A,H30B), O31(H31A,H31B), O53(H53A,H53B)
6.b Rotating group:
 O57(H57A,H57B), O25(H25A,H25B), O33(H33A,H33B), O32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C21(H21), C17(H17), C30(H30), C35(H35), C25(H25), C38(H38), C7(H7),
 C18(H18), C19(H19), C5(H5), C10(H10), C37(H37), C1(H1), C12(H12), C28(H28),
 C40(H40), C4(H4), C22(H22), C20(H20), C8(H8), C9(H9), C32(H32), C15(H15),
 C14(H14), C29(H29), C2(H2), C24(H24), C11(H11), C31(H31), C39(H39), C27(H27)
;
_shelx_res_checksum              50807
_shelx_hkl_checksum              972
_olex2_submission_special_instructions 'No special instructions were received'