A Series of Isopolymolybdate-viologen Hybrids with Photo-, Thermo- and Electro-chromic Properties
Yu, Shuang; Liu, Tao; Ying, Jun; Tian, Aixiang; Yang, Mengle; Wang, Xiuli; Dalton Transactions  (2023) –; doi:10.1039/D3DT02928J

data_7714241
_publ_section_title
;
 A Series of Isopolymolybdate-viologen Hybrids with Photo-, Thermo- and
 Electro-chromic Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02928J
_journal_year                    2023
_chemical_formula_moiety
'H2 4(Mo4 O13), C56 H49 Cu N8 O58, H12 O6, C2 H7 N'
_chemical_formula_sum            'C58 H69 Cu Mo16 N9 O58'
_chemical_formula_weight         3418.78
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2dp6v5
_audit_creation_date             2023-02-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                96.1750(10)
_cell_angle_beta                 101.5210(10)
_cell_angle_gamma                110.1720(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3467(3)
_cell_length_b                   16.5545(3)
_cell_length_c                   21.5569(4)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.72
_cell_volume                     4943.62(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48858
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         1.803
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0645 before and 0.0454 after correction.
The Ratio of minimum to maximum transmission is 0.8385.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         23741
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+6.0508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16581
_reflns_number_total             23741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02928j2.cif
_cod_data_source_block           2_sq
_cod_original_cell_volume        4943.61(16)
_cod_database_code               7714241
_shelx_shelxl_version_number     2018/3
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(Mo1A)=1-FVAR(1)
 Sof(Mo12)=FVAR(1)
 Sof(Mo2A)=1-FVAR(2)
 Sof(Mo11)=FVAR(2)
4.a Rotating group:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C39(H39A,H39B), C53(H53A,H53B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C33(H33), C32(H32), C38(H38), C24(H24), C29(H29),
 C47(H47), C49(H49), C30(H30), C48(H48), C52(H52), C19(H19), C22(H22), C51(H51),
  C46(H46), C44(H44), C5(H5), C1(H1), C43(H43), C2(H2), C25(H25), C41(H41),
 C17(H17), C4(H4), C56(H56), C23(H23), C35(H35), C42(H42), C20(H20), C6(H6),
 C55(H55), C14(H14), C13(H13), C34(H34), C7(H7), C16(H16), C9(H9), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              16171
_shelx_fab_checksum              90083
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'