An unprecedented polyhydroxycarboxylic acid ligand bridged multi-Eu<sup>III</sup> incorporated tellurotungstate and its luminescence properties.
Zhang, Yan; Wang, Dan; Zeng, Baoxing; Chen, Lijuan; Zhao, Junwei; Yang, Guo-Yu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8933–8948; doi:10.1039/d0dt00729c

data_7704611
_publ_section_title
;
 An unprecedented polyhydroxycarboxylic acid ligand bridged
 multi-Eu<sup>III</sup> incorporated tellurotungstate and its luminescence
 properties.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8933
_journal_page_last               8948
_journal_paper_doi               10.1039/d0dt00729c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H31 Eu4 K2 O177 Te4 W42, 15(O)'
_chemical_formula_sum            'C24 H170 Eu4 K14 O236 Te4 W42'
_chemical_formula_weight         13622.93
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-29 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   44.9573(17)
_cell_length_b                   44.9573(17)
_cell_length_c                   25.3111(9)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.47
_cell_volume                     44304(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_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)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.61
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            236689
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.798
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.1764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1662 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.2366.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             36216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.232(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2345
_refine_ls_number_reflns         51926
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0167P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                39496
_reflns_number_total             51926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00729c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7704611.cif.'
_cod_original_cell_volume        44304(4)
_cod_database_code               7704611
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.536
_shelx_estimated_absorpt_t_min   0.070
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.768(5)
 0.232(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C6-O155 = C13-O167
 1.35 with sigma of 0.01
 C3-C4
 1.5 with sigma of 0.01
 Eu1-C4
 3.4 with sigma of 0.01
 O170-C24 = O171-C19
 1.25 with sigma of 0.01
 O9W-O17W
 2.7 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O153) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(O104) \\sim Ueq,
Uanis(O105) \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O164)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O44) \\sim Ueq, Uanis(O144) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(O164)
\\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O93) \\sim Ueq, Uanis(O119) \\sim Ueq,
Uanis(O124) \\sim Ueq, Uanis(O135) \\sim Ueq, Uanis(O144) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O105) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O119, O144
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Uiso: O155(0.08762) O158(0.08123) O167(0.08048) C6(0.08194)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
7.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B)
7.c Tetrahedral OH refined with riding coordinates:
 O82(H82), O144(H144), O155(H155), O167(H167), O168(H168), O170(H170),
 O171(H171)
;
_shelx_res_checksum              15453
_shelx_fab_checksum              44922
_olex2_submission_special_instructions 'No special instructions were received'