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_4130862
_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 N10 O10 Zn, C H4 O + (solvent)'
_chemical_formula_sum            'C51 H56 N10 O11 Zn'
_chemical_formula_weight         1050.42
_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                 104.766(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1579(8)
_cell_length_b                   41.517(3)
_cell_length_c                   12.1931(6)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      65.70
_cell_measurement_theta_min      2.10
_cell_volume                     5461.8(6)
_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 0.983
_diffrn_measured_fraction_theta_max 0.962
_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  0.1398
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            84268
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.305
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.551
_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    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.804
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10039
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.549
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1167
_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          0.3261
_refine_ls_wR_factor_ref         0.3606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7143
_reflns_number_total             10039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b07638_si_005.cif
_cod_data_source_block           cs2162_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130862
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014/6
_shelx_res_checksum              18112
_shelx_hkl_checksum              1278
_shelx_fab_checksum              23310