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_7250080
_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_formula_moiety         'Li Mg4 O12 V3'
_chemical_formula_sum            'Li Mg4 O12 V3'
_chemical_formula_weight         449.00
_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'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8673(6)
_cell_length_b                   6.8673(6)
_cell_length_c                   18.968(2)
_cell_measurement_reflns_used    5106
_cell_measurement_temperature    287.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.155
_cell_volume                     894.53(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      287.00
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2887
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.155
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6142
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1778 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0184
_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^)+1.9130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0470
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                491
_reflns_number_total             498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01058b1.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7250079--7250080.cif.'
_cod_original_cell_volume        894.55(19)
_cod_database_code               7250080
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.726
_shelx_estimated_absorpt_t_min   0.684
_olex2_refinement_description
;
;
_shelx_res_checksum              83955
_shelx_hkl_checksum              38460
_olex2_submission_special_instructions 'No special instructions were received'