Structural study and physico-chemical characterization of the novel triple tungstate Na4Cu(WO4)3 with alluaudite-like structure
Belkhettab, Ilyas; Mokhnache, Oualid; Chetoui, Abdelmounaim; Bencherifa, Ismail; Boughzala, Habib; New Journal of Chemistry 49 (2025) 17925–17935; doi:10.1039/D5NJ03082J

data_7064025
_publ_section_title
;
 Structural study and physico-chemical characterization of the novel
 triple tungstate Na4Cu(WO4)3 with alluaudite-like structure
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17925
_journal_page_last               17935
_journal_paper_doi               10.1039/D5NJ03082J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'Cu Na4 O12 W3'
_chemical_formula_weight         899.05
_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'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2025-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.541(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.417
_cell_length_b                   13.903
_cell_length_c                   7.153
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.55
_cell_measurement_theta_min      10.36
_cell_volume                     1148.60(4)
_computing_cell_refinement       'CAD4 Express (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '\k-geometry diffractometer'
_diffrn_measurement_method       '\w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.292
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    31.978
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   4
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.199
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.715
_refine_diff_density_min         -7.766
_refine_diff_density_rms         0.427
_refine_ls_extinction_coef       0.00104(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1256
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+88.8829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1118
_reflns_number_total             1256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03082j1.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7064025.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7064025
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99253