Room-temperature silver-containing liquid metal salts with nitrate anions.
Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan; Physical chemistry chemical physics : PCCP 15 (2013) 18934–18943; doi:10.1039/c3cp53263a

data_7211307
_publ_section_title
;
 Room-temperature silver-containing liquid metal salts with nitrate
 anions.
;
_journal_issue                   43
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              18934
_journal_page_last               18943
_journal_paper_doi               10.1039/c3cp53263a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H24 Ag N4, N O3'
_chemical_formula_sum            'C14 H24 Ag N5 O3'
_chemical_formula_weight         418.25
_chemical_name_common
;
bis(N-butylimidazole)silver nitrate
;
_chemical_name_systematic
;
bis(N-butylimidazole)silver nitrate
;
_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             2013-05-23
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.748(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4340(13)
_cell_length_b                   7.8736(7)
_cell_length_c                   13.8845(13)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.007
_cell_measurement_theta_min      3.097
_cell_volume                     1720.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.8467
_diffrn_measurement_details
;
  1 omega  -78.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -57.0000   90.0000 73

  2 omega  -11.00   21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -99.0000 -120.0000 32

  3 omega  -64.00  -35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513 -178.0000 -150.0000 29

  4 omega  -44.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   19.0000  -90.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0063258000
_diffrn_orient_matrix_UB_12      0.0781839000
_diffrn_orient_matrix_UB_13      0.0220947000
_diffrn_orient_matrix_UB_21      0.0323618000
_diffrn_orient_matrix_UB_22      0.0379382000
_diffrn_orient_matrix_UB_23      -0.0174822000
_diffrn_orient_matrix_UB_31      -0.0308325000
_diffrn_orient_matrix_UB_32      0.0236855000
_diffrn_orient_matrix_UB_33      -0.0452191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7334
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.89
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.9726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                3567
_reflns_number_total             3931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp53263a.txt
_cod_data_source_block           kb2008
_cod_database_code               7211307
_chemical_oxdiff_formula         'Ag C14 H20 N5 O3'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C11(H11), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C)
;