Implementing vanadium peroxides as direct air carbon capture materials.
Ribó, Eduard Garrido; Mao, Zhiwei; Hirschi, Jacob S.; Linsday, Taylor; Bach, Karlie; Walter, Eric D.; Simons, Casey R.; Zuehlsdorff, Tim J.; Nyman, May; Chemical science 15 (2024) 1700–1713; doi:10.1039/d3sc05381d

data_1570589
_publ_section_title
;
 Implementing vanadium peroxides as direct air carbon capture materials.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1700
_journal_page_last               1713
_journal_paper_doi               10.1039/d3sc05381d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Cs3 O11 V'
_chemical_formula_sum            'Cs3 O11 V'
_chemical_formula_weight         625.67
_chemical_name_common            'Cesium tetraperoxovanadate'
_chemical_name_systematic        'Cesium tetraperoxovanadate trihydrate'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2023-03-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.359(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4013(3)
_cell_length_b                   12.0178(4)
_cell_length_c                   11.5178(5)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      32.2450
_cell_measurement_theta_min      2.9320
_cell_volume                     1162.57(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.829
_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    -17.00  64.00   0.50   60.00    --  -10.04  27.00  71.00  162
  2  \w    -85.00   2.00   0.50   60.00    --  -10.04 -27.00 -91.00  174
  3  \w     -3.00  32.00   0.50   60.00    --    7.86  77.00  90.00   70
  4  \w     -4.00  21.00   0.50   60.00    --  -10.04 -99.00  60.00   50
  5  \w    -16.00  13.00   0.50   60.00    --  -10.04 -99.00   0.00   58
  6  \w    -36.00   2.00   0.50   60.00    --  -10.04 -77.00-150.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0789794000
_diffrn_orient_matrix_UB_12      -0.0203294000
_diffrn_orient_matrix_UB_13      0.0036066000
_diffrn_orient_matrix_UB_21      0.0053478000
_diffrn_orient_matrix_UB_22      0.0035624000
_diffrn_orient_matrix_UB_23      0.0614341000
_diffrn_orient_matrix_UB_31      -0.0293667000
_diffrn_orient_matrix_UB_32      0.0553115000
_diffrn_orient_matrix_UB_33      -0.0026355000
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.323
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.919
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2850
_reflns_number_total             3429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05381d2.cif
_cod_data_source_block           cs3vo8_morun_auto
_cod_depositor_comments
'Adding full bibliography for 1570589--1570590.cif.'
_cod_database_code               1570589
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cs3 V O8'
_chemical_oxdiff_usercomment     'Small purple thin rod'
_shelx_estimated_absorpt_t_max   0.731
_shelx_estimated_absorpt_t_min   0.297
_olex2_refinement_description
;
;
_shelx_res_checksum              77952
_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 4.498
_oxdiff_exptl_absorpt_empirical_full_min 0.272