Redox Non-Innocent Bis(2,6-diimine-pyridine) Ligand-Iron Complexes as Anolytes for Flow Battery Applications
Martins da Silva Almeida Duarte, Gabriel; Braun, Jason D.; Giesbrecht, Patrick Kendall; Herbert, David E.; Dalton Transactions  (2017) –; doi:10.1039/C7DT03915H

data_7044760
_publ_section_title
;
 Redox Non-Innocent Bis(2,6-diimine-pyridine) Ligand-Iron Complexes as
 Anolytes for Flow Battery Applications
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03915H
_journal_year                    2017
_chemical_formula_sum            'C60 H74 Cl4 F12 Fe N6 P2'
_chemical_formula_weight         1366.84
_chemical_name_common            '[bis(tBu-DIP)Fe][PF6]2'
_chemical_name_systematic
'bis(2,6-bis[1-(4-tert-butylphenylimino)ethyl]pyridine)iron hexafluorophosphate'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-11-10 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8756(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5528(7)
_cell_length_b                   15.2508(5)
_cell_length_c                   24.3972(9)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.60
_cell_volume                     6755.3(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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation.monochromator  'TRIUMPH curved--crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            162896
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns.reduction_process narrow--frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.524
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2, iPr2O'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         15595
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0840P)^2^+13.6739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12260
_reflns_number_total             15595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03915h2.cif
_cod_data_source_block           1
_cod_database_code               7044760
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              61364