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_7128719
_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 Mn2 Nb30 O109, Na6 O24, 8(O)'
_chemical_formula_sum            'Dy6 Mn2 Na6 Nb30 O148'
_chemical_formula_weight         6378.12
_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             2021-06-03
_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                   19.0042(7)
_cell_length_b                   19.0042(7)
_cell_length_c                   28.9507(17)
_cell_measurement_reflns_used    97847
_cell_measurement_temperature    175
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.446
_cell_volume                     9055.0(7)
_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 0.967
_diffrn_measured_fraction_theta_max 0.990
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            93774
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0828 before and 0.0550 after correction.
The Ratio of minimum to maximum transmission is 0.7211.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.339
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             5852
_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         2.567
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0489P)^2^+87.9080P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4763
_reflns_number_total             5316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03262c2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7128718--7128721.cif.'
_cod_original_cell_volume        9055.0(9)
_cod_database_code               7128719
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
;
_shelx_res_checksum              87868
_olex2_submission_special_instructions 'No special instructions were received'