Designing high energy density flow batteries by tuning active-material thermodynamics
Pahari, Shyam K.; Gokoglan, Tugba Ceren; Visayas, Benjoe Rey B.; Woehl, Jennifer; Golen, James A.; Howland, Rachael; Mayes, Maricris L.; Agar, Ertan; Cappillino, Patrick J.; RSC Advances 11 (2021) 5432–5443; doi:10.1039/D0RA10913D

data_7242205
_publ_section_title
;
 Designing high energy density flow batteries by tuning active-material
 thermodynamics
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              5432
_journal_page_last               5443
_journal_paper_doi               10.1039/D0RA10913D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C8 H8 N2 O10 V, 2(C8 H20 N), H2 O'
_chemical_formula_sum            'C24 H50 N4 O11 V'
_chemical_formula_weight         621.62
_chemical_name_common            TEA2VBH
_chemical_name_systematic
'Bis-tetraethylammonium vanadium(iv)bis-hydroxyiminodiacetate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   'Fourier difference maps'
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2021-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.450(8)
_cell_length_b                   10.573(10)
_cell_length_c                   28.94(2)
_cell_measurement_reflns_used    9012
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.96
_cell_volume                     2892(4)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.538
_diffrn_reflns_theta_min         2.975
_diffrn_source                   'Bruker D8 Venture Dual'
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1332
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+1.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5021
_reflns_number_total             5363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10913d2.cif
_cod_data_source_block           UMD1272_a
_cod_database_code               7242205
_shelx_estimated_absorpt_t_min   0.912
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014/6
_shelx_res_checksum              74835