Heteroleptic silver-containing ionic liquids.
Brooks, Neil R.; Schaltin, Stijn; Van Hecke, Kristof; Van Meervelt, Luc; Fransaer, Jan; Binnemans, Koen; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6902–6905; doi:10.1039/c2dt30725a

data_7019620
_publ_section_title
;
 Heteroleptic silver-containing ionic liquids.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6902
_journal_page_last               6905
_journal_paper_doi               10.1039/c2dt30725a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C11 H18 Ag N4, C2 F6 N O4 S2'
_chemical_formula_sum            'C13 H18 Ag F6 N5 O4 S2'
_chemical_formula_weight         594.31
_chemical_name_common
;
(N-butylimidazole)(N-methylimidazole)silver bistriflimide
;
_chemical_name_systematic
;
(N-butylimidazole)(N-methylimidazole)silver bis(trifluoromethyl)sulfonylimide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-27
_audit_creation_method
;
Olex2 1.1-alpha
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.152(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7961(11)
_cell_length_b                   9.0675(6)
_cell_length_c                   17.9641(15)
_cell_measurement_reflns_used    6884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0068
_cell_measurement_theta_min      2.9088
_cell_volume                     2276.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -20.00 25.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 30.0000 45

2 omega -89.00 25.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -19.0000 0.0000 114

3 omega -7.00 56.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 18.8701 -99.0000 -90.0000 63

4 omega -20.00 5.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 -60.0000 25

5 omega -20.00 5.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -99.0000 120.0000 25

6 omega -80.00 -13.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- -17.1513 -57.0000 -30.0000 67

7 omega -3.00 91.00 1.0000 30.0000
omega____ theta____ kappa____ phi______ frames
- 18.8701 38.0000 -60.0000 94
;
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0029685000
_diffrn_orient_matrix_UB_12      -0.0370927000
_diffrn_orient_matrix_UB_13      0.0339204000
_diffrn_orient_matrix_UB_21      -0.0069901000
_diffrn_orient_matrix_UB_22      0.0684604000
_diffrn_orient_matrix_UB_23      0.0163324000
_diffrn_orient_matrix_UB_31      -0.0501802000
_diffrn_orient_matrix_UB_32      -0.0075481000
_diffrn_orient_matrix_UB_33      -0.0181315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18599
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
(Agilent,2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+1.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                3570
_reflns_number_total             4655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30725a.txt
_cod_data_source_block           nrb32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7019620
_chemical_oxdiff_formula         'C13 H18 Ag N5 F6 O4 S'