Breaking the paradigm: record quindecim charged magnetic ionic liquids
Prodius, D.; Smetana, V.; Steinberg, S.; Wilk-Kozubek, M.; Mudryk, Y.; Pecharsky, V. K.; Mudring, A.-V.; Mater. Horiz. 4 (2017) 217–; doi:10.1039/C6MH00468G

data_1544761
_publ_section_title
;
 Breaking the paradigm: record quindecim charged magnetic ionic liquids
;
_journal_issue                   2
_journal_name_full               'Mater. Horiz.'
_journal_page_first              217
_journal_paper_doi               10.1039/C6MH00468G
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C142 H160 Er5 F90 N47 O100 S30'
_chemical_formula_weight         7633.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-21 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2096(2)
_cell_length_b                   31.3584(4)
_cell_length_c                   50.5444(6)
_cell_measurement_reflns_used    129635
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      1.35
_cell_volume                     27277.1(6)
_computing_structure_refinement  SHELXL-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD Bruker'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            129635
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.117
_diffrn_reflns_theta_min         1.350
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             15084
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.286(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3347
_refine_ls_number_reflns         56928
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.978
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                46299
_reflns_number_total             56928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6mh00468g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1544761.cif.'
_cod_database_code               1544761
_shelx_shelxl_version_number     2008