3d-4f Heterometallic cluster incorporated polyoxoniobates with magnetic properties.
Lin, Yu-Diao; Ge, Rui; Tian, Chong-Bin; Sun, Cai; Sun, Yan-Qiong; Zeng, Qing-Xin; Li, Xin-Xiong; Zheng, Shou-Tian; Chemical communications (Cambridge, England) 57 (2021) 8624–8627; doi:10.1039/d1cc03262c

data_7128718
_publ_section_title
;
 3d-4f Heterometallic cluster incorporated polyoxoniobates with magnetic
 properties.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8624
_journal_page_last               8627
_journal_paper_doi               10.1039/d1cc03262c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Cr2 Dy6 Na6 Nb30 O148'
_chemical_formula_weight         6372.24
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2021-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.9817(6)
_cell_length_b                   18.9817(6)
_cell_length_c                   28.8986(15)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.26
_cell_volume                     9017.3(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            102440
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1848
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.972
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+56.1758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4690
_reflns_number_total             5334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_original_cell_volume        9017.3(7)
_cod_database_code               7128718
_shelxl_version_number           2014-3
_shelx_res_checksum              37821