A one-dimensional selenotungstate based on neodymium and {SeO<sub>3</sub>} groups for catalytic synthesis of imidazoles.
Wang, Hao-Zhe; Liu, Yu-Feng; Lin, Zhou-Fu; Li, Shi-Xiong; Yang, Guo-Ping; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1646–1652; doi:10.1039/d5dt02801a

data_7720440
_publ_section_title
;
 A one-dimensional selenotungstate based on neodymium and
 {SeO<sub>3</sub>} groups for catalytic synthesis of imidazoles.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1646
_journal_page_last               1652
_journal_paper_doi               10.1039/d5dt02801a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C4 H3 Na3.5 Nd2.5 O118 Se5 W30, 0.125[]'
_chemical_formula_sum            'C4 H3 Na3.83 Nd2.5 O118.33 Se5 W30'
_chemical_formula_weight         8303.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.3350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.1758(15)
_cell_length_b                   37.6331(14)
_cell_length_c                   25.8350(11)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      0.222
_cell_measurement_theta_min      0.099
_cell_volume                     35237(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            180974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.932
_exptl_absorpt_coefficient_mu    21.333
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.130
_exptl_crystal_description       block
_exptl_crystal_F_000             28447
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.444
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1509
_refine_ls_number_reflns         36190
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0544P)^2^+246.9780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24163
_reflns_number_total             36190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02801a2.cif
_cod_data_source_block           NdSeW
_cod_original_formula_sum        'C4 H3 Na3.83 Nd2.50 O118.33 Se5 W30'
_cod_database_code               7720440
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.222
_shelx_estimated_absorpt_t_min   0.094
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C11-C26
 1.54 with sigma of 0.02
 C15-C11
 1.54 with sigma of 0.02
 C26-C04H
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Na5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Na(0.5) Na4(0.5) Na3(0.5) Na2(0.5) Na7(0.5) Na5(0.333333)
 O6(0.333333)
5.a Ternary CH refined with riding coordinates:
 C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
;
_shelx_res_checksum              44959
_shelx_fab_checksum              31614
_olex2_submission_special_instructions 'No special instructions were received'