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_7242207
_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, C16 H36 N, C2 H3 N'
_chemical_formula_sum            'C26 H47 N4 O10 V'
_chemical_formula_weight         626.61
_chemical_name_systematic
'Tetra-n-butylammonium vanadium(v)bis-hydroxyiminodiacetate'
_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_hydrogens   geom
_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                 91.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6589(11)
_cell_length_b                   9.2683(6)
_cell_length_c                   24.4521(16)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.72
_cell_volume                     3321.2(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-2018(Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-III photon2'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            72770
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.793
_diffrn_reflns_theta_min         2.721
_diffrn_source                   'Bruker D8 Venture Dual'
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1336
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0539P)^2^+2.5184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5326
_reflns_number_total             6306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10913d2.cif
_cod_data_source_block           UMD1962b_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242207
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.917
_shelxl_version_number           2014/6
_shelx_res_checksum              32733