Flux crystal growth of potassium lanthanide double vanadates with lanthanide-dependent coordination number variance.
Tisdale, Hunter B.; Zur Loye, Hans-Conrad; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1901–1906; doi:10.1039/d5dt02027a

data_7720461
_publ_section_title
;
 Flux crystal growth of potassium lanthanide double vanadates with
 lanthanide-dependent coordination number variance.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1901
_journal_page_last               1906
_journal_paper_doi               10.1039/d5dt02027a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'K3 Nd O8 V2'
_chemical_formula_sum            'K3 Nd O8 V2'
_chemical_formula_weight         491.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-08-15 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.8720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5519(2)
_cell_length_b                   5.91690(10)
_cell_length_c                   9.9126(2)
_cell_measurement_reflns_used    9772
_cell_measurement_temperature    300.45
_cell_measurement_theta_max      36.315
_cell_measurement_theta_min      3.367
_cell_volume                     442.882(17)
_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      300.45
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60332
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.697
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.262
_exptl_absorpt_correction_T_max  0.1661
_exptl_absorpt_correction_T_min  0.0596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.3588.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear pinkish violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.685
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.674
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       0.300(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.420
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.3853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2303
_reflns_number_total             2303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02027a2.cif
_cod_data_source_block           hbt1065a_0m
_cod_database_code               7720461
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.333
_shelx_estimated_absorpt_t_min   0.126
_olex2_refinement_description
;
;
_shelx_res_checksum              20358
_olex2_submission_original_sample_id HBT1065A
_olex2_submission_special_instructions 'No special instructions were received'