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_7231984
_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_sum            'C4 H72 Ge2 K2 O112 W20 Zr4'
_chemical_formula_weight         6177.88
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-22 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.631(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.3684(7)
_cell_length_b                   12.7595(4)
_cell_length_c                   22.3975(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5751.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37667
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    20.949
_exptl_absorpt_correction_T_max  0.2285
_exptl_absorpt_correction_T_min  0.1715
_exptl_crystal_density_diffrn    3.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5468
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.570
_refine_diff_density_min         -2.739
_refine_diff_density_rms         0.443
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         17402
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+200.3385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                14022
_reflns_number_total             17402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce01936c2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7231983--7231984.cif.'
_cod_original_cell_volume        5751.7(3)
_cod_database_code               7231984