Zr4-Substituted polyoxometalate dimers decorated by d-tartaric acid/glycolic acid: syntheses, structures and optical/electrochemical properties
Ni, Zhi-Hui; Li, Hai-Lou; Li, Xu-Yan; Yang, Guo-Yu; CrystEngComm 21 (2019) 876–; doi:10.1039/C8CE01936C

data_7231983
_publ_section_title
;
 Zr4-Substituted polyoxometalate dimers decorated by d-tartaric
 acid/glycolic acid: syntheses, structures and optical/electrochemical
 properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              876
_journal_paper_doi               10.1039/C8CE01936C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         C16H80Ge2O120W20Zr4
_chemical_formula_sum            'C16 H80 Ge2 O120 W20 Zr4'
_chemical_formula_weight         6379.86
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc20c21j
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.555(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.6439(9)
_cell_length_b                   12.7102(5)
_cell_length_c                   22.4458(9)
_cell_measurement_reflns_used    12463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5157
_cell_measurement_theta_min      2.9213
_cell_volume                     5743.0(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39395
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.389
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    20.922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46907
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.689
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
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_platon_squeeze_details
;
;
_refine_diff_density_max         5.284
_refine_diff_density_min         -8.527
_refine_diff_density_rms         0.811
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13853
_refine_ls_number_restraints     342
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1000P)^2^+400.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9444
_reflns_number_total             13853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01936c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7231983--7231984.cif.'
_cod_database_code               7231983
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.145
_shelx_estimated_absorpt_t_max   0.188
_shelx_res_checksum              94026