Water-soluble pH-switchable cobalt complexes for aqueous symmetric redox flow batteries.
Wang, Hao; Sayed, Sayed Youssef; Zhou, Yuqiao; Olsen, Brian C.; Luber, Erik J.; Buriak, Jillian M.; Chemical communications (Cambridge, England) 56 (2020) 3605–3608; doi:10.1039/d0cc00383b

data_7126188
_publ_section_title
;
 Water-soluble pH-switchable cobalt complexes for aqueous symmetric redox
 flow batteries.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3605
_journal_page_last               3608
_journal_paper_doi               10.1039/d0cc00383b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'2(C46 H38 Co N6 O8), C46 H36 Co N6 O8, 6(C2 H3 N), 4(Cl)'
_chemical_formula_sum            'C150 H130 Cl4 Co3 N24 O24'
_chemical_formula_weight         2971.36
_chemical_name_systematic
'2,6-Bis[1-(4-carboxyphenylimino)ethyl] pyridine cobalt chloride, 2,6-Bis[1-(4-carboxyphenylimino)ethyl] pyridine cobalt, acetonitrile solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2673(3)
_cell_length_b                   66.3212(15)
_cell_length_c                   19.2434(5)
_cell_measurement_reflns_used    9459
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.55
_cell_measurement_theta_min      2.66
_cell_volume                     16932.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (version 2014/5)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       82
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95826
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.960
_diffrn_reflns_theta_min         1.332
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.1042
_exptl_absorpt_correction_T_min  0.0152
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       fragments
_exptl_crystal_F_000             6156
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, methanol'
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.240(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         15815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+34.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                13322
_reflns_number_total             15815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00383b2.cif
_cod_data_source_block           jmb1806
_cod_depositor_comments          'Adding full bibliography for 7126188.cif.'
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               7126188
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.490
_shelx_res_checksum              85353
_shelx_fab_checksum              83098