A Lanthanide-tellurium heterometal encapsulated sandwich-type heteropolyoxoniobate with a 3D pcu-type hydrogen-bonding network
Lai, Rongda; Feng, Hui-Lin; Sun, Yan-Qiong; Li, Xin-Xiong; Zheng, Shou-Tian; Dalton Transactions  (2022) –; doi:10.1039/D2DT01472F

data_7710523
_publ_section_title
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 A Lanthanide-tellurium heterometal encapsulated sandwich-type
 heteropolyoxoniobate with a 3D pcu-type hydrogen-bonding network
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01472F
_journal_year                    2022
_chemical_formula_sum            'C20 H121 Cu5 Eu N20 Nb18 O84 Te6'
_chemical_formula_weight         4894.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-08 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7123(7)
_cell_length_b                   34.3657(15)
_cell_length_c                   19.9008(10)
_cell_measurement_reflns_used    185273
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.086
_cell_measurement_theta_min      2.474
_cell_volume                     9367.2(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            184527
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.101
_diffrn_reflns_theta_max         25.101
_diffrn_reflns_theta_min         1.901
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            PURPLE
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4622
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.813
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         16908
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0612P)^2^+105.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14664
_reflns_number_total             16908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01472f2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7710523
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              35008