A sobering examination of the feasibility of aqueous aluminum batteries
Pastel, Glenn R.; Chen, Ying; Pollard, Travis P.; Schroeder, Marshall A.; Bowden, Mark E.; Zheng, Allen; Hahn, Nathan T.; Ma, Lin; Murugesan, Vijayakumar; Ho, Janet; Garaga, Mounesha; Borodin, Oleg; Mueller, Karl; Greenbaum, Steven; Xu, Kang; Energy & Environmental Science 15 (2022) 2460–2469; doi:10.1039/D2EE00134A

data_1566850
_publ_section_title
;
 A sobering examination of the feasibility of aqueous aluminum batteries
;
_journal_issue                   6
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              2460
_journal_page_last               2469
_journal_paper_doi               10.1039/D2EE00134A
_journal_volume                  15
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         '3(C F3 O3 S), Al H12 O6, 3(H2 O)'
_chemical_formula_sum            'C3 H18 Al F9 O18 S3'
_chemical_formula_weight         636.331
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_block_doi                 10.5517/ccdc.csd.cc29wl93
_audit_creation_date             2021-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4503(2)
_cell_length_b                   15.4150(5)
_cell_length_c                   22.9040(8)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.64
_cell_volume                     2277.38(13)
_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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49346
_diffrn_reflns_point_group_measured_fraction_full 0.9951
_diffrn_reflns_point_group_measured_fraction_max 0.9968
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.22
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8327.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1291.165
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.0
_refine_diff_density_max         1.8825
_refine_diff_density_min         -1.5070
_refine_diff_density_rms         0.4355
_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   0.01(2)
_refine_ls_d_res_high            0.6498
_refine_ls_d_res_low             9.1928
_refine_ls_goodness_of_fit_ref   1.0159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.0153
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                7513
_reflns_number_total             8641
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ee00134a3.cif
_cod_data_source_block           YC001b_0m_a
_cod_depositor_comments          'Adding full bibliography for 1566850.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               1566850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Al04-H00a \\sim Al04-H00b
 with sigma of 0.02
 Al04-H00c \\sim Al04-H00d
 with sigma of 0.02
 Al04-H00e \\sim Al04-H00f
 with sigma of 0.02
 Al04-H00g \\sim Al04-H00h
 with sigma of 0.02
 Al04-H00k \\sim Al04-H00l
 with sigma of 0.02
3.a Free rotating group:
 O007(H00a,H00b), O00B(H00c,H00d), O00F(H00e,H00f), O00G(H00g,H00h), O00U(H00k,
 H00l), O00C(H00m,H00n), O00D(H00o,H00p), O00E(H00q,H00r)
3.b Rotating group:
 O00P(H00i,H00j)
;
_olex2_submission_special_instructions 'No special instructions were received'