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_7211308
_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         'C30 H56 Ag N4, N O3, 2 (H2 O)'
_chemical_formula_sum            'C30 H60 Ag N5 O5'
_chemical_formula_weight         678.70
_chemical_name_common
;
bis(N-dodecylimidazole)silver nitrate dihydrate
;
_chemical_name_systematic
;
bis(N-dodecylimidazole)silver nitrate dihydrate
;
_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             2013-07-29
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                89.274(7)
_cell_angle_beta                 87.415(7)
_cell_angle_gamma                78.188(6)
_cell_formula_units_Z            1
_cell_length_a                   4.5579(4)
_cell_length_b                   8.2220(5)
_cell_length_c                   23.099(2)
_cell_measurement_reflns_used    2084
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.146
_cell_measurement_theta_min      3.075
_cell_volume                     846.44(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
  1 omega  -86.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513 -178.0000   60.0000 36

  2 omega  -17.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1513  -99.0000  120.0000 42

  3 omega  -19.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   19.0000   30.0000 111

  4 omega   24.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -99.0000    0.0000 28

  5 omega    9.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701   57.0000   90.0000 75

  6 omega  -51.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8701  -77.0000 -120.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1199890000
_diffrn_orient_matrix_UB_12      0.0156757000
_diffrn_orient_matrix_UB_13      0.0161395000
_diffrn_orient_matrix_UB_21      0.0601250000
_diffrn_orient_matrix_UB_22      0.0343139000
_diffrn_orient_matrix_UB_23      -0.0250643000
_diffrn_orient_matrix_UB_31      -0.0855081000
_diffrn_orient_matrix_UB_32      0.0796524000
_diffrn_orient_matrix_UB_33      0.0075036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6872
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                3176
_reflns_number_total             3850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp53263a.txt
_cod_data_source_block           nrb66
_cod_original_cell_volume        846.45(12)
_cod_database_code               7211308
_reflns_odcompleteness_completeness 99.83
_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. Others
 Fixed Sof: N18(0.5) O19(0.5) O20(0.5) O21(0.5) O1W(0.5) O2W(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B)
3.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
;