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_7211306
_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         'C8 H12 Ag N4, N O3'
_chemical_formula_sum            'C8 H12 Ag N5 O3'
_chemical_formula_weight         334.10
_chemical_name_systematic
;
bis(N-methylimidazole)silver nitrate
;
_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_date             2013-05-23
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                88.036(4)
_cell_angle_beta                 89.839(3)
_cell_angle_gamma                76.687(4)
_cell_formula_units_Z            2
_cell_length_a                   6.2877(2)
_cell_length_b                   7.7823(4)
_cell_length_c                   12.5635(5)
_cell_measurement_reflns_used    5396
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.132
_cell_measurement_theta_min      3.088
_cell_volume                     597.89(4)
_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
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
  1 omega  -39.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513   57.0000  -30.0000 91

  2 omega  -86.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -57.0000 -180.0000 84

  3 omega  -10.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -99.0000  -30.0000 32

  4 omega  -86.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -57.0000   60.0000 90

  5 omega  -86.00  -13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -77.0000  -60.0000 73

  6 omega  -49.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0263  -77.0000   90.0000 96

  7 omega   27.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0263 -124.0000   29.0000 48

  8 omega   15.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0263 -124.0000 -108.0000 59

  9 omega  -22.00   89.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.0263    0.0000   90.0000 111
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0539527000
_diffrn_orient_matrix_UB_12      -0.0841893000
_diffrn_orient_matrix_UB_13      0.0214623000
_diffrn_orient_matrix_UB_21      0.0125693000
_diffrn_orient_matrix_UB_22      -0.0333389000
_diffrn_orient_matrix_UB_23      -0.0520514000
_diffrn_orient_matrix_UB_31      0.1018309000
_diffrn_orient_matrix_UB_32      0.0241500000
_diffrn_orient_matrix_UB_33      -0.0046107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8680
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.668
_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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0317P)^2^+0.1573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2517
_reflns_number_total             2842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp53263a.txt
_cod_data_source_block           nrb41
_cod_database_code               7211306
_chemical_oxdiff_formula         'Ag C8 H16 N5 O3'
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) H6E(0.5) H6F(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) H12D(0.5) H12E(0.5) H12F(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11)
3.b Disordered Me refined with riding coordinates:
 C6(H6A,H6B,H6C,H6D,H6E,H6F), C12(H12A,H12B,H12C,H12D,H12E,H12F)
;