Electrical conductivity in two mixed-valence liquids.
Yao, Wenzhi; Kelley, Steven P.; Rogers, Robin D.; Vaid, Thomas P.; Physical chemistry chemical physics : PCCP 17 (2015) 14107–14114; doi:10.1039/c5cp01172h

data_7220418
_publ_section_title
;
 Electrical conductivity in two mixed-valence liquids.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14107
_journal_page_last               14114
_journal_paper_doi               10.1039/c5cp01172h
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C11 H18 F6 N2 O5 S2'
_chemical_formula_weight         436.39
_chemical_melting_point          390.5(15)
_chemical_name_common            'TEMPO bistriflimide'
_chemical_name_systematic
'2,2,6,6-tetramethylpiperidin-1-yl-oxonium bis(trifluoromethanesulfonyl)amide'
_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-2013
_audit_update_record
;
2015-02-24 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                60.500(8)
_cell_angle_beta                 82.665(9)
_cell_angle_gamma                89.096(9)
_cell_formula_units_Z            8
_cell_length_a                   14.282(4)
_cell_length_b                   17.055(5)
_cell_length_c                   17.128(5)
_cell_measurement_reflns_used    4611
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.75
_cell_volume                     3596.1(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1344
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            75134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.851
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1792
_exptl_crystal_recrystallization_method
'On standing from 1:1 mixture of salt with neutral TEMPO'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         14609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8512
_reflns_number_total             14609
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cp01172h2.cif
_cod_data_source_block           '[TEMPO+][NTf2-]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '389-392' was changed to '390.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220418.cif.
;
_cod_original_cell_volume        3596.1(17)
_cod_database_code               7220418
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.952
_shelx_res_checksum              62597
_shelxl_version_number           2013-4