A new <i>S</i> = 1/2 stacked kagomé lattice compound showing two successive ferromagnetic transitions.
Zhu, Tianyu; Zhao, Zhiying; Cui, Meiyan; Zhang, Wenhao; He, Zhangzhen; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19256–19263; doi:10.1039/d4dt02617a

data_7717290
_publ_section_title
;
 A new <i>S</i> = 1/2 stacked kagom&#xe9; lattice compound showing two
 successive ferromagnetic transitions.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19256
_journal_page_last               19263
_journal_paper_doi               10.1039/d4dt02617a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'F6 Na6 O30 Se8 V7'
_chemical_formula_sum            'F6 Na6 O30 Se8 V7'
_chemical_formula_weight         1720.20
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_audit_creation_date             2023-10-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-12 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.8701(4)
_cell_length_b                   12.8701(4)
_cell_length_c                   5.1654(2)
_cell_measurement_reflns_used    6979
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      31.1170
_cell_measurement_theta_min      3.1350
_cell_volume                     740.97(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_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      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -56.00  13.00   0.50    0.08    --    6.45 -77.00 120.00  138
  2  \w      6.00  39.00   0.50    0.08    --    6.45 -99.00  90.00   66
  3  \w    -69.00 -34.00   0.50    0.08    --    6.45 -19.00  30.00   70
  4  \w    -15.00  11.00   0.50    0.08    --    6.45 -19.00  30.00   52
  5  \w     -8.00  45.00   0.50    0.08    --    6.45  77.00 -60.00  106
  6  \w     -9.00  77.00   0.50    0.08    --    6.45  19.00-120.00  172
  7  \w    -17.00  22.00   0.50    0.08    --   -5.51 -99.00-120.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7995
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.339
_diffrn_reflns_theta_min         3.166
_exptl_absorpt_coefficient_mu    12.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     brown
_exptl_crystal_density_diffrn    3.855
_exptl_crystal_description       block
_exptl_crystal_F_000             793
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.995
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         986
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0194P)^2^+20.1386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                965
_reflns_number_total             986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02617a2.cif
_cod_data_source_block           4-4-5_auto
_cod_depositor_comments          'Adding full bibliography for 7717290.cif.'
_cod_original_cell_volume        740.97(5)
_cod_database_code               7717290
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94773
 0.05227
2. Restrained distances
 V2-F1
 1.782 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: V2(0.166667)
;
_shelx_res_checksum              37894
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;