Exploring quaternary vanadates containing alkali metals, alkaline earth metals, and [VO4] in the quest for nonlinear optical materials
Wang, Xiaoming; Feng, Qiuyuan; Hou, Ketian; Wei, Wei; Lu, Juanjuan; Wei, Lai; Zhang, Feng; CrystEngComm 27 (2025) 2101–2107; doi:10.1039/D4CE01058B

data_7250079
_publ_section_title
;
 Exploring quaternary vanadates containing alkali metals, alkaline earth
 metals, and [VO4] in the quest for nonlinear optical materials
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2101
_journal_page_last               2107
_journal_paper_doi               10.1039/D4CE01058B
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Mg4 Na O12 V3'
_chemical_formula_sum            'Mg4 Na O12 V3'
_chemical_formula_weight         465.027
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_Int_Tables_number      122
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8778(3)
_cell_length_b                   6.8778(3)
_cell_length_c                   19.2548(11)
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    287.00
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      4.23
_cell_volume                     910.83(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      287.00
_diffrn_measured_fraction_theta_full 0.9721
_diffrn_measured_fraction_theta_max 0.9774
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.9721
_diffrn_reflns_Laue_measured_fraction_max 0.9774
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2986
_diffrn_reflns_point_group_measured_fraction_full 0.9759
_diffrn_reflns_point_group_measured_fraction_max 0.9807
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1396 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8545.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_description       block
_exptl_crystal_F_000             901.094
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2438
_refine_diff_density_min         -0.2383
_refine_diff_density_rms         0.0763
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             6.4770
_refine_ls_extinction_coef       0.0003(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     48
_refine_ls_number_reflns         508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0060
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+1.8434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.986
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_gt                497
_reflns_number_total             508
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce01058b2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7250079--7250080.cif.'
_cod_original_sg_symbol_Hall     ' I -4 2bw'
_cod_database_code               7250079
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'