Ferrocenyl-sulfonium ionic liquids - synthesis, characterization and electrochemistry.
Venker, Alexander; Vollgraff, Tobias; Sundermeyer, Jörg; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1933–1941; doi:10.1039/c7dt04139j

data_7045114
_publ_section_title
;
 Ferrocenyl-sulfonium ionic liquids - synthesis, characterization and
 electrochemistry.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1933
_journal_page_last               1941
_journal_paper_doi               10.1039/c7dt04139j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C24 H20 B), C14 H20 Fe S2, C4 H8 O'
_chemical_formula_sum            'C66 H68 B2 Fe O S2'
_chemical_formula_weight         1018.79
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.7890(13)
_cell_angle_beta                 104.0025(14)
_cell_angle_gamma                105.4496(14)
_cell_formula_units_Z            2
_cell_length_a                   11.0520(5)
_cell_length_b                   14.8221(6)
_cell_length_c                   18.5056(7)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1513
_cell_measurement_theta_min      2.3109
_cell_volume                     2664.3(2)
_computing_cell_refinement
;
Bruker: APEX2 v2013.10-0, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_collection
;
Bruker: Bruker Instrument Service v3.0.26, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_data_reduction
;
Bruker: SAINT V8.27B, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2012.
;
_computing_molecular_graphics
;
Mercury (C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, 
G. P. Shields, R. Taylor, M. Towler, J. van de Streek, 
J. Appl. Cryst. 2006,  39, 453-457.)
DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, 
Kreuzherrenstr. 102, 53227 Bonn, Germany)
;
_computing_publication_material
;
WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)
;
_computing_structure_refinement
;
SHELXL-2014/6 (G. M. Sheldrick, Acta Cryst. A 2008, 64, 112-122)
;
_computing_structure_solution
;
SIR2014 (M. C. Burla, R. Caliandro, B. Carrozzini, G. L. Cascarano, 
C. Cuocci, C. Giacovazzo, M. Mallamo, A. Mazzone and G. Polidori, 
J. Appl. Cryst. 2015, 48, 306-309.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_min         2.238
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Tetrahydrofuran, acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0287P)^2^+1.9292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0766
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10384
_reflns_number_total             11807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04139j2.cif
_cod_data_source_block           AVD45
_cod_depositor_comments
'Adding full bibliography for 7045114--7045115.cif.'
_cod_original_cell_volume        2664.29(19)
_cod_database_code               7045114
_audit_contact_author            'Joerg Sundermeyer'
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.909
_exptl_absorpt_special_details
;
Bruker: SADABS v2014/2, Bruker AXS Inc., 
Madison, Wisconsin, USA, 2014.
;
_shelxl_version_number           2014/6
_shelx_res_checksum              53045