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_7128720
_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_moiety         'Dy6 Fe2 Nb30 O109, 0.5(Na12 O48), 6(O)'
_chemical_formula_sum            'Dy6 Fe2 Na6 Nb30 O151'
_chemical_formula_weight         6427.94
_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_date             2021-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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                   18.9931(3)
_cell_length_b                   18.9931(3)
_cell_length_c                   29.0291(7)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.477
_cell_volume                     9068.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      175
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            69704
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  0.2586
_exptl_absorpt_correction_T_min  0.1791
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6926.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5904
_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         2.900
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+24.5533P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             5366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_original_cell_volume        9068.9(4)
_cod_database_code               7128720
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
;
_shelx_res_checksum              9122
_olex2_submission_special_instructions 'No special instructions were received'