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_7714240
_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         'Mo8 O26, 2(C26 H22 N2 O4), 2(H2 O)'
_chemical_formula_sum            'C52 H48 Mo8 N4 O36'
_chemical_formula_weight         2072.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dp6z9
_audit_creation_date             2023-02-16
_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                90
_cell_angle_beta                 102.2930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6738(4)
_cell_length_b                   11.8186(3)
_cell_length_c                   19.9517(6)
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.66
_cell_volume                     3150.37(15)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1454
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.015
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1572 before and 0.0831 after correction.
The Ratio of minimum to maximum transmission is 0.7465.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+8.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4530
_reflns_number_total             5571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02928j2.cif
_cod_data_source_block           20221112_ys03_0m
_cod_database_code               7714240
_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) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b), C8(H8a,H8b)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C15(H15), C21(H21), C6(H6), C9(H9), C16(H16), C4(H4),
 C25(H25), C24(H24), C17(H17), C22(H22), C18(H18), C3(H3a), C13(H13), C7(H7)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              41671
_olex2_submission_special_instructions 'No special instructions were received'