An unprecedented polyoxometalate-based 1D double chain compound with opposite charges enables conductivity improvement.
Guo, Ke-Ke; Jiang, Xin-Ye; Xu, Ming; Li, Feng-Yan; Dong, Si-Meng; Zheng, Yue; Xu, Lin; Chemical communications (Cambridge, England) 57 (2021) 11398–11401; doi:10.1039/d1cc03581a

data_7129067
_publ_section_title
;
 An unprecedented polyoxometalate-based 1D double chain compound with
 opposite charges enables conductivity improvement.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11398
_journal_page_last               11401
_journal_paper_doi               10.1039/d1cc03581a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C50 H42 B Cu3 N10 O41 W12, C20 H16 B Cu N4 O40 W12, C10 H12 Cu N2 O2, 3(O)'
_chemical_formula_sum            'C80 H70 B2 Cu5 N16 O86 W24'
_chemical_formula_weight         7383.24
_chemical_name_systematic        monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.198(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.620(10)
_cell_length_b                   22.211(8)
_cell_length_c                   26.964(9)
_cell_measurement_reflns_used    4533
_cell_measurement_temperature    263.15
_cell_measurement_theta_max      22.969
_cell_measurement_theta_min      2.344
_cell_volume                     14180(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      263.15
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65531
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.035
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    20.209
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ad
_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    3.458
_exptl_crystal_description       block
_exptl_crystal_F_000             13124
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.234
_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1921
_refine_ls_number_reflns         24507
_refine_ls_number_restraints     3608
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0356P)^2^+212.9484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16649
_reflns_number_total             24507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03581a2.cif
_cod_data_source_block           xul201127_g2_0m
_cod_depositor_comments          'Adding full bibliography for 7129067.cif.'
_cod_database_code               7129067
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.195
_shelx_estimated_absorpt_t_min   0.107
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O8-O01V
 3 with sigma of 0.01
 O8-O039
 2.94 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C036 \\sim C03B \\sim C03D \\sim C03F \\sim C03G \\sim C03H \\sim C03J \\sim
C03K \\sim C03N \\sim C03O \\sim C03Q \\sim C03R \\sim C03S \\sim C03U \\sim
C03V \\sim C03W \\sim C03Y \\sim C03Z \\sim C041 \\sim C042 \\sim C043 \\sim
C045 \\sim C046 \\sim C047 \\sim C048 \\sim C049 \\sim C04A \\sim C04B \\sim
C04C \\sim C04D \\sim C04E \\sim C04F \\sim C04G \\sim C04I \\sim C04J \\sim
C04L \\sim C04N \\sim C5 \\sim C7 \\sim C20 \\sim C21 \\sim C22 \\sim C24 \\sim
C25 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C1AA \\sim C0AA \\sim C3AA
\\sim C4AA \\sim C2AA \\sim C26 \\sim C27 \\sim C30 \\sim C33 \\sim C36 \\sim
C38 \\sim C40 \\sim C43 \\sim C44 \\sim C49 \\sim C50 \\sim C0BA \\sim C13
\\sim C9AA \\sim C5AA \\sim C1BA \\sim C37 \\sim C9 \\sim C2BA \\sim C6AA \\sim
C3BA \\sim C15 \\sim C18 \\sim C19 \\sim C7AA \\sim C8AA \\sim C16: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
O00U \\sim O00V \\sim O00W \\sim O00X \\sim O00Y \\sim O00Z \\sim O010 \\sim
O011 \\sim O012 \\sim O013 \\sim O014 \\sim O015 \\sim O016 \\sim O017 \\sim
O018 \\sim O019 \\sim O01A \\sim O01B \\sim O01C \\sim O01D \\sim O01E \\sim
O01F \\sim O4 \\sim O01H \\sim O01I \\sim O01J \\sim O01K \\sim O01L \\sim O2
\\sim O01N \\sim O01O \\sim O01P \\sim O01Q \\sim O01R \\sim O01S \\sim O01T
\\sim O01U \\sim O01V \\sim O01W \\sim O01X \\sim O6 \\sim O020 \\sim O3 \\sim
O022 \\sim O023 \\sim O024 \\sim O025 \\sim O1 \\sim O027 \\sim O028 \\sim O029
\\sim O02A \\sim O02B \\sim O02C \\sim O02D \\sim O02E \\sim O02F \\sim O02G
\\sim O02H \\sim O02I \\sim O02J \\sim O02K \\sim O02N \\sim O5 \\sim O02P
\\sim O02Q \\sim O02S \\sim O02T \\sim O02U \\sim O02V \\sim O02Z \\sim O030
\\sim O7 \\sim O035 \\sim O037 \\sim O039 \\sim O03A \\sim O03C \\sim O03E
\\sim O03M \\sim O04M \\sim O11 \\sim O13 \\sim O9 \\sim O8 \\sim O0AA: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
N5 \\sim N10 \\sim N14 \\sim N4 \\sim N3 \\sim N1 \\sim N6 \\sim N13 \\sim N15
\\sim N2 \\sim N16 \\sim N7 \\sim N8 \\sim N9 \\sim N12 \\sim N11: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B2) \\sim Ueq, Uanis(B1) \\sim Ueq, Uanis(N12) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4.a Rotating group:
 O03A(H03A,H03B), O11(H11A,H11B), O13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C03F(H03F), C03G(H03G), C03J(H03J), C03K(H03K), C03O(H03O), C03Q(H03Q),
 C03R(H03R), C03S(H03S), C03W(H03W), C03Y(H03Y), C03Z(H03Z), C042(H042),
 C045(H045), C046(H046), C047(H047), C048(H048), C049(H049), C04A(H04A),
 C04B(H04B), C04C(H04C), C04F(H04F), C04G(H04G), C04I(H04I), C04J(H04J),
 C04L(H04L), C04N(H04N), C5(H5), C7(H7), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C8(H8), C10(H10), C1AA(H1AA), C0AA(H0AA), C3AA(H3AA), C4AA(H4AA),
 C2AA(H2AA), C26(H26), C27(H27), C30(H30), C33(H33), C36(H36), C38(H38),
 C40(H40), C43(H43), C44(H44), C49(H49), C50(H50), C0BA(H0BA), C13(H13),
 C9AA(H9AA), C5AA(H5AA), C1BA(H1BA), C37(H37), C9(H9), C2BA(H2BA), C6AA(H6AA),
 C15(H15), C7AA(H7AA), C8AA(H8AA), C16(H16)
;
_shelx_res_checksum              45201
_shelx_hkl_checksum              810
_olex2_submission_special_instructions 'No special instructions were received'