#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:17:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241951
loop_
_publ_author_name
'Wang, Sida'
'Harmgarth, Nicole'
'Liebing, Phil'
'Edelmann, Frank T.'
_publ_section_title
;
 Crystal and molecular structures of two silver(I) amidinates, including
 an unexpected co-crystal with a lithium amidinate
;
_journal_coeditor_code           WM5332
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1786
_journal_page_last               1790
_journal_paper_doi               10.1107/S2056989016017680
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Ag2 (C13 H19 N2)2]'
_chemical_formula_moiety         'C26 H38 Ag2 N4'
_chemical_formula_sum            'C26 H38 Ag2 N4'
_chemical_formula_weight         622.34
_chemical_name_systematic
Bis[μ-N¹,N²-bis(propan-2-yl)benzamidinato-κ²N¹:N²]disilver(I)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7112(6)
_cell_length_b                   15.9238(6)
_cell_length_c                   14.8703(6)
_cell_measurement_reflns_used    11797
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.143
_cell_measurement_theta_min      2.557
_cell_volume                     2773.1(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9641
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.557
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-AREA and X-RED; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.285
_refine_ls_extinction_coef       0.00133(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0238P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                2360
_reflns_number_total             3026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5332sup1.cif
_cod_data_source_block           compound_1
_cod_database_code               2241951
_cod_database_fobs_code          2241951
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.89250(17) 0.84957(11) 0.52126(14) 0.0180(4) Uani d 1
C C2 0.84003(17) 0.76359(12) 0.53144(14) 0.0192(4) Uani d 1
C C3 0.72930(18) 0.75332(14) 0.56240(15) 0.0269(5) Uani d 1
H H1 0.684814 0.801041 0.577986 0.032 Uiso calc 1
C C4 0.6834(2) 0.67346(15) 0.57063(17) 0.0339(6) Uani d 1
H H2 0.607343 0.666906 0.591646 0.041 Uiso calc 1
C C5 0.7464(2) 0.60378(15) 0.54883(17) 0.0347(6) Uani d 1
H H3 0.714312 0.549257 0.554655 0.042 Uiso calc 1
C C6 0.8568(2) 0.61370(14) 0.51837(17) 0.0347(6) Uani d 1
H H4 0.901066 0.565694 0.503496 0.042 Uiso calc 1
C C7 0.9036(2) 0.69336(13) 0.50927(16) 0.0279(5) Uani d 1
H H5 0.979524 0.699645 0.487771 0.034 Uiso calc 1
C C8 0.9646(2) 0.83508(14) 0.67386(15) 0.0307(5) Uani d 1
H H6 0.926464 0.779127 0.668444 0.037 Uiso calc 1
C C9 1.0893(3) 0.82211(19) 0.6933(2) 0.0519(8) Uani d 1
H H7 1.097759 0.790334 0.749337 0.062 Uiso calc 1
H H9 1.126925 0.876767 0.699461 0.062 Uiso calc 1
H H8 1.124389 0.790784 0.643782 0.062 Uiso calc 1
C C10 0.9090(3) 0.8841(2) 0.7489(2) 0.0657(10) Uani d 1
H H12 0.915326 0.852442 0.805200 0.079 Uiso calc 1
H H10 0.828196 0.893125 0.734664 0.079 Uiso calc 1
H H11 0.947262 0.938437 0.755509 0.079 Uiso calc 1
C C11 0.8084(2) 0.85689(12) 0.37151(15) 0.0255(5) Uani d 1
H H13 0.793586 0.795930 0.382647 0.031 Uiso calc 1
C C12 0.6952(2) 0.90348(17) 0.3702(2) 0.0431(7) Uani d 1
H H15 0.648800 0.883280 0.319816 0.052 Uiso calc 1
H H16 0.709247 0.963797 0.363193 0.052 Uiso calc 1
H H14 0.654535 0.893414 0.426792 0.052 Uiso calc 1
C C13 0.8693(3) 0.86641(16) 0.28221(16) 0.0398(6) Uani d 1
H H19 0.821450 0.843287 0.234130 0.048 Uiso calc 1
H H18 0.942018 0.836057 0.284187 0.048 Uiso calc 1
H H17 0.883690 0.926043 0.270543 0.048 Uiso calc 1
N N1 0.95209(16) 0.88054(10) 0.58907(12) 0.0225(4) Uani d 1
N N2 0.88089(15) 0.88965(10) 0.44393(12) 0.0194(4) Uani d 1
Ag AG 1.04222(2) 0.99411(2) 0.58280(2) 0.01974(6) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 N2 . . 122.53(17)
N1 C1 C2 . . 118.50(18)
N2 C1 C2 . . 118.92(18)
C7 C2 C3 . . 119.2(2)
C7 C2 C1 . . 119.38(19)
C3 C2 C1 . . 121.45(19)
C2 C3 C4 . . 120.0(2)
C2 C3 H1 . . 120.0
C4 C3 H1 . . 120.0
C5 C4 C3 . . 120.9(2)
C5 C4 H2 . . 119.6
C3 C4 H2 . . 119.6
C4 C5 C6 . . 119.3(2)
C4 C5 H3 . . 120.4
C6 C5 H3 . . 120.4
C5 C6 C7 . . 120.5(2)
C5 C6 H4 . . 119.8
C7 C6 H4 . . 119.8
C2 C7 C6 . . 120.2(2)
C2 C7 H5 . . 119.9
C6 C7 H5 . . 119.9
N1 C8 C9 . . 109.4(2)
N1 C8 C10 . . 109.8(2)
C9 C8 C10 . . 110.4(2)
N1 C8 H6 . . 109.1
C9 C8 H6 . . 109.1
C10 C8 H6 . . 109.1
C8 C9 H7 . . 109.5
C8 C9 H9 . . 109.5
H7 C9 H9 . . 109.5
C8 C9 H8 . . 109.5
H7 C9 H8 . . 109.5
H9 C9 H8 . . 109.5
C8 C10 H12 . . 109.5
C8 C10 H10 . . 109.5
H12 C10 H10 . . 109.5
C8 C10 H11 . . 109.5
H12 C10 H11 . . 109.5
H10 C10 H11 . . 109.5
N2 C11 C13 . . 109.64(19)
N2 C11 C12 . . 109.90(19)
C13 C11 C12 . . 110.5(2)
N2 C11 H13 . . 108.9
C13 C11 H13 . . 108.9
C12 C11 H13 . . 108.9
C11 C12 H15 . . 109.5
C11 C12 H16 . . 109.5
H15 C12 H16 . . 109.5
C11 C12 H14 . . 109.5
H15 C12 H14 . . 109.5
H16 C12 H14 . . 109.5
C11 C13 H19 . . 109.5
C11 C13 H18 . . 109.5
H19 C13 H18 . . 109.5
C11 C13 H17 . . 109.5
H19 C13 H17 . . 109.5
H18 C13 H17 . . 109.5
C1 N1 C8 . . 121.76(16)
C1 N1 AG . . 123.63(13)
C8 N1 AG . . 114.54(13)
C1 N2 C11 . . 121.76(17)
C1 N2 AG . 5_776 123.15(13)
C11 N2 AG . 5_776 115.04(12)
N1 AG N2 . 5_776 170.58(7)
N1 AG AG . 5_776 85.12(5)
N2 AG AG 5_776 5_776 85.52(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.322(3)
C1 N2 . 1.322(3)
C1 C2 . 1.508(3)
C2 C7 . 1.383(3)
C2 C3 . 1.386(3)
C3 C4 . 1.386(3)
C3 H1 . 0.9500
C4 C5 . 1.371(4)
C4 H2 . 0.9500
C5 C6 . 1.379(4)
C5 H3 . 0.9500
C6 C7 . 1.389(3)
C6 H4 . 0.9500
C7 H5 . 0.9500
C8 N1 . 1.461(3)
C8 C9 . 1.502(4)
C8 C10 . 1.509(4)
C8 H6 . 1.0000
C9 H7 . 0.9800
C9 H9 . 0.9800
C9 H8 . 0.9800
C10 H12 . 0.9800
C10 H10 . 0.9800
C10 H11 . 0.9800
C11 N2 . 1.467(3)
C11 C13 . 1.514(4)
C11 C12 . 1.520(3)
C11 H13 . 1.0000
C12 H15 . 0.9800
C12 H16 . 0.9800
C12 H14 . 0.9800
C13 H19 . 0.9800
C13 H18 . 0.9800
C13 H17 . 0.9800
N1 AG . 2.0959(16)
N2 AG 5_776 2.0965(16)
AG N2 5_776 2.0965(16)
AG AG 5_776 2.6604(3)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
N1 C1 C2 C7 . -87.4(3)
N2 C1 C2 C7 . 90.1(3)
N1 C1 C2 C3 . 92.7(3)
N2 C1 C2 C3 . -89.8(3)
C7 C2 C3 C4 . -0.2(3)
C1 C2 C3 C4 . 179.7(2)
C2 C3 C4 C5 . 0.3(4)
C3 C4 C5 C6 . 0.0(4)
C4 C5 C6 C7 . -0.4(4)
C3 C2 C7 C6 . -0.2(3)
C1 C2 C7 C6 . 179.9(2)
C5 C6 C7 C2 . 0.5(4)
N2 C1 N1 C8 . -179.6(2)
C2 C1 N1 C8 . -2.2(3)
N2 C1 N1 AG . -2.7(3)
C2 C1 N1 AG . 174.65(14)
C9 C8 N1 C1 . 122.8(2)
C10 C8 N1 C1 . -116.0(3)
C9 C8 N1 AG . -54.4(2)
C10 C8 N1 AG . 66.9(3)
N1 C1 N2 C11 . -176.00(19)
C2 C1 N2 C11 . 6.6(3)
N1 C1 N2 AG 5_776 1.4(3)
C2 C1 N2 AG 5_776 -175.99(14)
C13 C11 N2 C1 . -137.0(2)
C12 C11 N2 C1 . 101.3(2)
C13 C11 N2 AG 5_776 45.4(2)
C12 C11 N2 AG 5_776 -76.2(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088226
