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_1570590
_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         'O13 Rb3 V'
_chemical_formula_sum            'O13 Rb3 V'
_chemical_formula_weight         515.35
_chemical_name_common            'Rubidium tetraperoxovanadate'
_chemical_name_systematic
'Rubidium tetraperoxovanadate dihydroperoxo hydrate'
_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     dual
_audit_creation_date             2023-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.399(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8447(2)
_cell_length_b                   23.2894(5)
_cell_length_c                   7.8276(2)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      76.4940
_cell_measurement_theta_min      3.7990
_cell_volume                     1153.65(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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      230.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_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    -40.00 -14.00   0.50    1.00    --  -86.25  45.00 120.00   52
  2  \w     92.00 118.00   0.50    0.50    --   47.14  77.00  90.00   52
  3  \w     86.00 119.00   0.50    0.50    --   47.14  77.00  30.00   66
  4  \w     87.00 119.00   0.50    0.50    --   47.14  77.00   0.00   64
  5  \w    -41.00 -16.00   0.50    1.00    --  -86.25  45.00 150.00   50
  6  \w    -49.00 -21.00   0.50    1.00    --  -86.25  45.00-180.00   56
  7  \w    -25.00  14.00   0.50    0.50    --  -47.14  19.00-120.00   78
  8  \w     94.00 154.00   0.50    1.00    --  105.80  15.00 150.00  120
  9  \w     90.00 134.00   0.50    1.00    --  105.80  61.00  30.00   88
 10  \w    139.00 173.00   0.50    1.00    --  105.80  61.00  30.00   68
 11  \w     95.00 178.00   0.50    1.00    --  105.80  77.00 -30.00  166
 12  \w     99.00 149.00   0.50    1.00    --  105.80  45.00-150.00  100
 13  \w     35.00  60.00   0.50    1.00    --  105.80 -94.00-120.00   50
 14  \w     86.00 112.00   0.50    1.00    --  105.80-125.00   0.00   52
 15  \w     87.00 112.00   0.50    1.00    --  105.80-125.00  30.00   50
 16  \w     55.00  81.00   0.50    1.00    --  105.80-125.00  30.00   52
 17  \w     41.00  75.00   0.50    1.00    --  105.80-125.00  90.00   68
 18  \w     65.00 104.00   0.50    1.00    --  105.80 -94.00 150.00   78
 19  \w     87.00 112.00   0.50    1.00    --  105.80-125.00  90.00   50
 20  \w     66.00 104.00   0.50    1.00    --  105.80 -94.00-120.00   76
 21  \w     72.00 104.00   0.50    1.00    --  105.80-110.00-139.00   64
 22  \w     23.00  52.00   0.50    0.50    --   47.14-110.00-139.00   58
 23  \w     71.00 106.00   0.50    1.00    --  105.80 -94.00  60.00   70
 24  \w     34.00  66.00   0.50    1.00    --  105.80 -61.00 120.00   64
 25  \w     34.00  64.00   0.50    1.00    --  105.80 -77.00  60.00   60
 26  \w     36.00  70.00   0.50    1.00    --  105.80 -61.00   0.00   68
 27  \w     36.00  61.00   0.50    1.00    --  105.80 -61.00  60.00   50
 28  \w     44.00  70.00   0.50    1.00    --  105.80 -61.00 -60.00   52
 29  \w     34.00  69.00   0.50    1.00    --  105.80 -61.00 -90.00   70
 30  \w     40.00  69.00   0.50    1.00    --  105.80 -61.00-150.00   58
 31  \w    112.00 146.00   0.50    1.00    --  105.80 110.00 -44.00   68
 32  \w    107.00 162.00   0.50    1.00    --  105.80 125.00  30.00  110
 33  \w     33.00  64.00   0.50    1.00    --  105.80 -61.00  90.00   62
 34  \w   -118.00 -85.00   0.50    0.50    --  -47.14 -77.00 -90.00   66
 35  \w   -113.00 -87.00   0.50    0.50    --  -47.14 -37.00 -60.00   52
 36  \w   -118.00 -87.00   0.50    0.50    --  -47.14 -77.00 -30.00   62
 37  \w    -66.00 -36.00   0.50    0.50    --  -47.14 -37.00 -60.00   60
 38  \w   -115.00 -89.00   0.50    0.50    --  -47.14 -77.00-150.00   52
 39  \w   -145.00-120.00   0.50    1.00    --  -86.25-110.00-139.00   50
 40  \w   -146.00-107.00   0.50    1.00    --  -86.25 -77.00  60.00   78
 41  \w   -128.00 -87.00   0.50    1.00    --  -86.25 -77.00 120.00   82
 42  \w    -84.00 -29.00   0.50    0.50    --  -47.14 125.00-120.00  110
 43  \w    -80.00 -34.00   0.50    0.50    --  -47.14 110.00 -44.00   92
 44  \w    -32.00  -3.00   0.50    0.50    --  -47.14 110.00 -44.00   58
 45  \w    -72.00 -14.00   0.50    1.00    --  -86.25 110.00 -44.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.748
_diffrn_reflns_theta_min         3.796
_exptl_absorpt_coefficient_mu    23.179
_exptl_absorpt_correction_T_max  0.14008
_exptl_absorpt_correction_T_min  0.04264
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_description       'Square Plate'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.108
_refine_diff_density_max         1.540
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0995P)^2^+2.5766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2038
_reflns_number_total             2365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05381d2.cif
_cod_data_source_block           zm_20_3_auto
_cod_depositor_comments
'Adding full bibliography for 1570589--1570590.cif.'
_cod_database_code               1570590
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.543
_shelx_estimated_absorpt_t_min   0.080
_olex2_refinement_description
;
;
_shelx_res_checksum              70811
_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
;