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_7242208
_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         ' 2(C16 H36 N), C8 H8 N2 O10 V, H2 O '
_chemical_formula_sum            'C40 H82 N4 O11 V'
_chemical_formula_weight         846.03
_chemical_name_systematic
'Bis-tetra-n-butylammonium vanadium(iv)bis-hydroxyiminodiacetate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 95.183(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0215(12)
_cell_length_b                   17.5162(17)
_cell_length_c                   22.902(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.93
_cell_volume                     4802.8(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0500
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            104598
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         3.062
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1844
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0098(10)
_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   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     640
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+8.5064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6833
_reflns_number_total             8799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10913d2.cif
_cod_data_source_block           UMD1287d_a
_cod_original_cell_volume        4802.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242208
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2014/6
_shelx_res_checksum              11667