A new salt-inclusion compound CsCl·(VOSe2O5)4 showing nearly isolated spin-1/2 chain structure with a typical square lattice
Xiang, Wenya; Wang, Guozhao; Zhao, Zhiying; Cui, Meiyan; He, Zhangzhen; CrystEngComm 26 (2024) 6392–6395; doi:10.1039/D4CE00936C

data_7249503
_publ_section_title
;
 A new salt-inclusion compound CsCl&#x00B7;(VOSe2O5)4 showing nearly
 isolated spin-1/2 chain structure with a typical square lattice
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6392
_journal_page_last               6395
_journal_paper_doi               10.1039/D4CE00936C
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cl Cs O24 Se8 V4'
_chemical_formula_sum            'Cl Cs O24 Se8 V4'
_chemical_formula_weight         1387.785
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_Int_Tables_number      79
_atom_sites_solution_primary     dual
_audit_block_doi                 10.25505/fiz.icsd.cc2kl55j
_audit_creation_date             2024-10-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-15 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7443(4)
_cell_length_b                   12.7443(4)
_cell_length_c                   7.1295(4)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      30.8590
_cell_measurement_theta_min      3.1790
_cell_volume                     1157.95(8)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9008
_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    -38.00   2.00   0.50    0.42    --   17.12 -84.00-176.00   80
  2  \w     19.00  45.00   0.50    0.42    --   17.12 -84.00-176.00   52
  3  \w     -7.00  28.00   0.50    0.42    --  -16.34 -99.00   0.00   70
  4  \w    -11.00  33.00   0.50    0.42    --   17.12 -99.00  30.00   88
  5  \w      5.00  40.00   0.50    0.42    --   17.12  84.00 -56.00   70
  6  \w     73.00  99.00   0.50    0.42    --   17.12 178.00 -30.00   52
  7  \w     46.00  82.00   0.50    0.42    --   17.12 178.00-120.00   72
  8  \w     48.00  99.00   0.50    0.42    --   17.12 178.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0496453000
_diffrn_orient_matrix_UB_12      -0.0223951000
_diffrn_orient_matrix_UB_13      0.0205382000
_diffrn_orient_matrix_UB_21      0.0122891000
_diffrn_orient_matrix_UB_22      -0.0437776000
_diffrn_orient_matrix_UB_23      -0.0574164000
_diffrn_orient_matrix_UB_31      0.0219301000
_diffrn_orient_matrix_UB_32      -0.0261070000
_diffrn_orient_matrix_UB_33      0.0785866000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9008
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4362
_diffrn_reflns_point_group_measured_fraction_full 0.9625
_diffrn_reflns_point_group_measured_fraction_max 0.8394
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         31.39
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.910
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00318
_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            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.980
_exptl_crystal_description       cube
_exptl_crystal_F_000             1258.992
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.3591
_refine_diff_density_min         -1.2817
_refine_diff_density_rms         0.3023
_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   0.03(2)
_refine_ls_d_res_high            0.6823
_refine_ls_d_res_low             9.0116
_refine_ls_goodness_of_fit_ref   0.9520
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.9446
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0386P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.769
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              10
_reflns_limit_l_min              -9
_reflns_number_gt                1364
_reflns_number_total             1610
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00936c2.cif
_cod_data_source_block           0926-L13_auto
_cod_depositor_comments          'Adding full bibliography for 7249503.cif.'
_cod_original_sg_symbol_Hall     ' I 4'
_cod_database_code               7249503
_chemical_oxdiff_formula         'Cs V Sb O Se'
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Se2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 10.326
_oxdiff_exptl_absorpt_empirical_full_min 0.511