Two rare Cr–Ln (Ln = Dy, Tb) heterometallic cluster substituted polyoxometalates featuring hexameric aggregates: hydrothermal syntheses, crystal structures and magnetic studies
Gu, Ya-Nan; Yu, Hao; Lin, Li-Dan; Wu, Yan-Lan; Li, Zhong; Pan, Wen-Yue; He, Jiang; Chen, Ling; Li, Qi; Li, Xin-Xiong; New Journal of Chemistry 43 (2019) 3011–; doi:10.1039/C8NJ06327C

data_7058100
_publ_section_title
;
 Two rare Cr--Ln (Ln = Dy, Tb) heterometallic cluster substituted
 polyoxometalates featuring hexameric aggregates: hydrothermal syntheses,
 crystal structures and magnetic studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3011
_journal_paper_doi               10.1039/C8NJ06327C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'Cr3 Cs6 Dy3 Ge3 K4.5 Na7 O136.5 W30'
_chemical_formula_weight         9695.11
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_block_doi                 10.25505/fiz.icsd.cc214b2m
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-15 deposited with the CCDC.
2019-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   29.0717(18)
_cell_length_b                   29.0717(18)
_cell_length_c                   32.901(2)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.47
_cell_volume                     24081(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36313
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    25.088
_exptl_absorpt_correction_T_max  0.4311
_exptl_absorpt_correction_T_min  0.1972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.011
_exptl_crystal_description       block
_exptl_crystal_F_000             25023
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         6.423
_refine_diff_density_min         -5.456
_refine_diff_density_rms         0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0425P)^2^+3311.0315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0995
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11194
_reflns_number_total             12788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06327c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7058100--7058101.cif.

2024-03-12
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cr6 Cs12 Dy6 Ge6 K9 Na14 O273 W60'
_cod_original_formula_weight         19390.22
_cod_original_formula_units_Z            3
_cod_database_code               7058100
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4532
_shelx_hkl_checksum              86336