Energy storage inspired by nature - ionic liquid iron-sulfur clusters as electrolytes for redox flow batteries.
Modrzynski, Christian; Burger, Peter; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1941–1946; doi:10.1039/c8dt03776k

data_7048396
_publ_section_title
;
 Energy storage inspired by nature - ionic liquid iron-sulfur clusters as
 electrolytes for redox flow batteries.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1941
_journal_page_last               1946
_journal_paper_doi               10.1039/c8dt03776k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C8 H8 F12 Fe4 S8, C4 H8 O, 2(C4 H12 N)'
_chemical_formula_sum            'C20 H40 F12 Fe4 N2 O S8'
_chemical_formula_weight         1032.42
_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'
_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_date             2016-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-09-08 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.297(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4591(4)
_cell_length_b                   21.7890(5)
_cell_length_c                   13.3532(3)
_cell_measurement_reflns_used    21004
_cell_measurement_temperature    287.58(10)
_cell_measurement_theta_max      31.9220
_cell_measurement_theta_min      3.3850
_cell_volume                     3915.91(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.58(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4127
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
  1 omega  -10.00  101.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   57.0000    0.0000 111

  2 omega   -9.00  102.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   38.0000  -90.0000 111

  3 omega  -13.00  107.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396   77.0000  120.0000 120

  4 omega  -20.00   67.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396  -99.0000  150.0000 87

  5 omega   35.00  113.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396 -178.0000  120.0000 78

  6 omega    6.00   86.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396 -132.0000    8.1096 80

  7 omega  -56.00   54.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       22.6396  -38.0000 -150.0000 110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0507430000
_diffrn_orient_matrix_UB_12      -0.0069076000
_diffrn_orient_matrix_UB_13      0.0093557000
_diffrn_orient_matrix_UB_21      -0.0143015000
_diffrn_orient_matrix_UB_22      -0.0231052000
_diffrn_orient_matrix_UB_23      0.0344358000
_diffrn_orient_matrix_UB_31      -0.0008575000
_diffrn_orient_matrix_UB_32      -0.0218760000
_diffrn_orient_matrix_UB_33      -0.0392992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            75982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.618
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+32.7678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10653
_reflns_number_total             13502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03776k2.cif
_cod_data_source_block           cm114b
_cod_depositor_comments
'Adding full bibliography for 7048395--7048396.cif.'
_cod_original_cell_volume        3915.91(15)
_cod_database_code               7048396
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C16 H32 F12 Fe4 N2 S8'
_chemical_oxdiff_usercomment
'Modrzynski/Burger, 9.12.2015, Mo, 100K, black, block, 0.16x0.2x0.36'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Fe1A)
Uanis(S5) = Uanis(S5A)
Uanis(C1) = Uanis(C1A)
Uanis(C2) = Uanis(C2A)
Uanis(F1) = Uanis(F1A)
Uanis(F3) = Uanis(F3A)
Uanis(F2) = Uanis(F2A)
Uanis(S1) = Uanis(S1A)
Uanis(Fe3) = Uanis(Fe3A)
Uanis(S7) = Uanis(S7A)
Uanis(S8) = Uanis(S8A)
3. Others
 Sof(Fe1A)=Sof(Fe3A)=Sof(S1A)=Sof(S5A)=Sof(S7A)=Sof(S8A)=Sof(F1A)=Sof(F2A)=
 Sof(F3A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H5BC)=Sof(H5BD)=Sof(H7BC)=
 Sof(H7BD)=1-FVAR(1)
 Sof(Fe1)=Sof(Fe3)=Sof(S1)=Sof(S5)=Sof(S7)=Sof(S8)=Sof(F1)=Sof(F2)=Sof(F3)=
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H5AA)=Sof(H5AB)=Sof(H7AA)=Sof(H7AB)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C1A(H1AA,H1AB), C3(H3A,H3B), C5(H5AA,H5AB), C5(H5BC,H5BD),
 C7(H7AA,H7AB), C7(H7BC,H7BD), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C)
;
_shelx_res_checksum              23285
_olex2_submission_special_instructions 'No special instructions were received'