Physical Organic Approach to Persistent, Cyclable, Low-Potential Electrolytes for Flow Battery Applications.
Sevov, Christo S.; Hickey, David P.; Cook, Monique E.; Robinson, Sophia G.; Barnett, Shoshanna; Minteer, Shelley D.; Sigman, Matthew S.; Sanford, Melanie S.; Journal of the American Chemical Society 139 (2017) 2924–2927; doi:10.1021/jacs.7b00147

data_4125641
_publ_section_title
;
 Physical Organic Approach to Persistent, Cyclable, Low-Potential
 Electrolytes for Flow Battery Applications.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2924
_journal_page_last               2927
_journal_paper_doi               10.1021/jacs.7b00147
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C20 H18 N O, B F4'
_chemical_formula_sum            'C20 H18 B F4 N O'
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   7.57780(10)
_cell_length_b                   25.9067(5)
_cell_length_c                   36.526(3)
_cell_measurement_reflns_used    35305
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      2.1
_cell_volume                     7170.6(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -41
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_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_min         2.091
_diffrn_source                   'micro-focus rotating anode'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.304
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_refine_ls_abs_structure_details
; 
 Flack x determined using 2640 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_coef       0.00097(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7452
_reflns_number_total             10663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00147_si_001.cif
_cod_data_source_block           cs4175
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        7170.6(5)
_cod_database_code               4125641
_shelxl_version_number           2014/6
_shelx_res_checksum              5700
_shelx_hkl_checksum              28943