Mechanism-Based Development of a Low-Potential, Soluble, and Cyclable Multielectron Anolyte for Nonaqueous Redox Flow Batteries.
Sevov, Christo S.; Fisher, Sydney L.; Thompson, Levi T.; Sanford, Melanie S.; Journal of the American Chemical Society 138 (2016) 15378–15384; doi:10.1021/jacs.6b07638

data_4130864
_publ_section_title
;
 Mechanism-Based Development of a Low-Potential, Soluble, and Cyclable
 Multielectron Anolyte for Nonaqueous Redox Flow Batteries.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15378
_journal_page_last               15384
_journal_paper_doi               10.1021/jacs.6b07638
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C50 H52 Fe N10 O10, C H4 O'
_chemical_formula_sum            'C51 H56 Fe N10 O11'
_chemical_formula_weight         1040.90
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 104.828(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1340(7)
_cell_length_b                   41.701(2)
_cell_length_c                   12.1981(5)
_cell_measurement_reflns_used    8890
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      2.10
_cell_volume                     5475.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1642
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            83232
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.833
_diffrn_reflns_theta_min         3.896
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.754
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
 Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.526
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     609
_refine_ls_restrained_S_all      1.488
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1171
_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^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8000
_reflns_number_total             10105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07638_si_001.cif
_cod_data_source_block           2152d_sq
_cod_original_cell_volume        5474.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130864
_shelxl_version_number           2014/6
_shelx_res_checksum              6528
_shelx_hkl_checksum              87741
_shelx_fab_checksum              12566