Computational and Experimental Investigation of the Effect of Cation Structure on the Solubility of Anionic Flow Battery Active-Materials
Visayas, Benjoe Rey Baguio; Pahari, Shyam K.; Gokoglan, Tugba Ceren; Golen, James A.; Agar, Ertan; Cappillino, Patrick; Mayes, Maricris Lodriguito; Chemical Science  (2021) –; doi:10.1039/D1SC04990A

data_1565409
_publ_section_title
;
 Computational and Experimental Investigation of the Effect of Cation
 Structure on the Solubility of Anionic Flow Battery Active-Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04990A
_journal_year                    2021
_chemical_formula_sum            'C16 H28 N3 O10 V'
_chemical_formula_weight         473.35
_chemical_name_common            TEAVBH
_chemical_name_systematic
'Tetraethylammonium vanadium(v)-bis-hydroxyiminodiacetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   'Fourier difference maps'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.799(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8775(7)
_cell_length_b                   8.1637(5)
_cell_length_c                   12.1364(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.11
_cell_volume                     1068.28(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-III photon 200'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34061
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_min         3.149
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
; 
 Flack x determined using 1898 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4351
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0375P)^2^+0.0716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4197
_reflns_number_total             4351
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04990a2.cif
_cod_data_source_block           UMD2266f_a
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565409
_shelx_estimated_absorpt_t_min   0.894
_shelx_estimated_absorpt_t_max   0.950
_shelxl_version_number           2014/6
_shelx_res_checksum              58453
_shelx_hkl_checksum              98247