#------------------------------------------------------------------------------
#$Date: 2019-06-25 06:58:24 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021683.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_2021683
loop_
_publ_author_name
'Hsu, Wayne'
_publ_section_title
;
 Luminescence properties and optimized structural conformations of the
 S₀, S₁ and T₁ states of a tetranuclear formamidinate complex based
 on AuI and AgI metal ions
;
_journal_coeditor_code           QS3083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008581
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag Au (C11 H9 N4)2]'
_chemical_formula_moiety         'C22 H18 Ag Au N8'
_chemical_formula_sum            'C22 H18 Ag Au N8'
_chemical_formula_weight         699.28
_chemical_name_systematic
Tetrakis[μ-N,N'-bis(pyridin-4-yl)formamidinato]digold(I)disilver(I)
_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.5350(4)
_cell_length_b                   16.5350(4)
_cell_length_c                   18.1127(4)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.85
_cell_volume                     4952.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23337
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         1.668
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.763
_refine_ls_abs_structure_details
;
Flack x determined using 1780 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.070(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+5.3324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                4918
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3083sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4952.1(3)
_cod_database_code               2021683
_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   0.202
_shelx_estimated_absorpt_t_max   0.346
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.3983(2) 0.4864(3) 0.24374(17) 0.0202(7) Uani d 0.5 A 1
Au Au2 0.500000 0.500000 0.37619(3) 0.01540(15) Uani d 0.5 A 1
Au Au3 0.500000 0.500000 0.11049(3) 0.01605(16) Uani d 0.5 A 1
Ag Ag1 0.3991(4) 0.4910(5) 0.2442(2) 0.0098(10) Uani d 0.5 A 2
Ag Ag2 0.500000 0.500000 0.37619(3) 0.01540(15) Uani d 0.5 A 2
Ag Ag3 0.500000 0.500000 0.11049(3) 0.01605(16) Uani d 0.5 A 2
N N1 0.2597(9) 0.7481(8) 0.3844(6) 0.082(4) Uani d 1 . .
N N2 0.3841(5) 0.6071(5) 0.2241(4) 0.037(2) Uani d 1 . .
N N3 0.4581(6) 0.6156(5) 0.1116(4) 0.035(2) Uani d 1 . .
N N4 0.5262(8) 0.7869(7) -0.0518(7) 0.061(3) Uani d 1 . .
N N5 0.2953(9) 0.2021(6) 0.1164(5) 0.066(3) Uani d 1 . .
N N6 0.4058(5) 0.3680(5) 0.2659(5) 0.037(2) Uani d 1 . .
N N7 0.4811(5) 0.3776(5) 0.3785(5) 0.034(2) Uani d 1 . .
N N8 0.5755(8) 0.2375(6) 0.5546(7) 0.063(3) Uani d 1 . .
C C1 0.2402(11) 0.6697(10) 0.3687(10) 0.100(7) Uani d 1 . .
H H1 0.197200 0.646704 0.394262 0.120 Uiso calc 1 . .
C C2 0.2800(9) 0.6221(8) 0.3171(9) 0.078(5) Uani d 1 . .
H H2 0.263822 0.568785 0.309901 0.093 Uiso calc 1 . .
C C3 0.3433(7) 0.6532(7) 0.2765(7) 0.051(3) Uani d 1 . .
C C4 0.3689(8) 0.7351(8) 0.2945(6) 0.050(3) Uani d 1 . .
H H4 0.412216 0.759669 0.270723 0.060 Uiso calc 1 . .
C C5 0.3242(9) 0.7751(8) 0.3500(7) 0.061(4) Uani d 1 . .
H H5 0.342498 0.826086 0.363770 0.073 Uiso calc 1 . .
C C6 0.4131(7) 0.6464(6) 0.1658(6) 0.036(2) Uani d 1 . .
H H6 0.400631 0.701102 0.162478 0.044 Uiso calc 1 . .
C C7 0.5748(9) 0.7292(8) -0.0293(8) 0.063(4) Uani d 1 . .
H H7 0.626603 0.728107 -0.049169 0.075 Uiso calc 1 . .
C C8 0.5551(7) 0.6690(7) 0.0224(6) 0.043(3) Uani d 1 . .
H H8 0.592408 0.629170 0.035005 0.051 Uiso calc 1 . .
C C9 0.4761(8) 0.6703(8) 0.0554(6) 0.037(3) Uani d 1 . .
C C10 0.4234(8) 0.7308(7) 0.0302(6) 0.045(3) Uani d 1 . .
H H10 0.370778 0.732982 0.048301 0.054 Uiso calc 1 . .
C C11 0.4487(9) 0.7877(8) -0.0215(7) 0.047(3) Uani d 1 . .
H H11 0.412627 0.827633 -0.036408 0.057 Uiso calc 1 . .
C C12 0.2673(9) 0.2792(8) 0.1298(8) 0.072(5) Uani d 1 . .
H H12 0.220664 0.294951 0.104969 0.087 Uiso calc 1 . .
C C13 0.3025(8) 0.3359(9) 0.1773(7) 0.062(4) Uani d 1 . .
H H13 0.279966 0.387029 0.183072 0.074 Uiso calc 1 . .
C C14 0.3720(7) 0.3138(7) 0.2156(6) 0.041(3) Uani d 1 . .
C C15 0.4068(7) 0.2360(7) 0.2012(6) 0.042(3) Uani d 1 . .
H H15 0.454340 0.220553 0.224675 0.050 Uiso calc 1 . .
C C16 0.3690(9) 0.1838(8) 0.1520(7) 0.059(4) Uani d 1 . .
H H16 0.393541 0.134369 0.141969 0.071 Uiso calc 1 . .
C C17 0.4425(6) 0.3366(7) 0.3256(6) 0.037(3) Uani d 1 . .
H H17 0.440952 0.280653 0.330536 0.044 Uiso calc 1 . .
C C18 0.5081(8) 0.2154(9) 0.5179(7) 0.048(4) Uani d 1 . .
H H18 0.483215 0.167427 0.532046 0.057 Uiso calc 1 . .
C C19 0.4734(7) 0.2584(7) 0.4612(6) 0.040(3) Uani d 1 . .
H H19 0.426165 0.239928 0.439004 0.048 Uiso calc 1 . .
C C20 0.5088(7) 0.3286(8) 0.4378(7) 0.034(3) Uani d 1 . .
C C21 0.5815(8) 0.3526(7) 0.4742(6) 0.048(3) Uani d 1 . .
H H21 0.608530 0.399481 0.460039 0.057 Uiso calc 1 . .
C C22 0.6108(9) 0.3055(8) 0.5303(7) 0.060(4) Uani d 1 . .
H H22 0.658488 0.321707 0.553144 0.072 Uiso calc 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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'
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
Au2 Au1 Au3 . . 109.63(13)
N2 Au1 Au2 . . 97.7(3)
N2 Au1 Au3 . . 81.3(3)
N6 Au1 Au2 . . 82.9(3)
N6 Au1 Au3 . . 101.7(3)
N6 Au1 N2 . . 176.6(4)
Au1 Au2 Au1 2_665 . 70.54(15)
N7 Au2 Au1 2_665 2_665 81.6(3)
N7 Au2 Au1 . 2_665 100.4(3)
N7 Au2 Au1 . . 81.6(3)
N7 Au2 Au1 2_665 . 100.4(3)
N7 Au2 N7 2_665 . 177.7(5)
Au1 Au3 Au1 . 2_665 70.21(14)
N3 Au3 Au1 . . 82.5(2)
N3 Au3 Au1 . 2_665 96.6(3)
N3 Au3 Au1 2_665 2_665 82.5(2)
N3 Au3 Au1 2_665 . 96.6(3)
N3 Au3 N3 . 2_665 178.9(4)
Ag2 Ag1 Ag3 . . 110.3(2)
N2 Ag1 Ag2 . . 100.0(4)
N2 Ag1 Ag3 . . 82.5(3)
N2 Ag1 N6 . . 175.8(5)
N6 Ag1 Ag2 . . 82.2(3)
N6 Ag1 Ag3 . . 100.1(3)
N7 Ag2 Ag1 . . 83.1(3)
N7 Ag2 Ag1 2_665 . 98.9(3)
N7 Ag2 N7 2_665 . 177.7(5)
N3 Ag3 Ag1 . . 81.2(3)
N3 Ag3 Ag1 2_665 . 97.9(3)
N3 Ag3 N3 . 2_665 178.9(4)
C5 N1 C1 . . 114.5(12)
C3 N2 Au1 . . 118.2(7)
C3 N2 Ag1 . . 117.9(7)
C6 N2 Au1 . . 125.1(7)
C6 N2 Ag1 . . 125.3(7)
C6 N2 C3 . . 116.7(9)
C6 N3 Au3 . . 123.8(7)
C6 N3 Ag3 . . 123.8(7)
C6 N3 C9 . . 114.1(9)
C9 N3 Au3 . . 122.1(7)
C9 N3 Ag3 . . 122.1(7)
C7 N4 C11 . . 116.6(12)
C12 N5 C16 . . 114.1(10)
C14 N6 Au1 . . 118.2(7)
C14 N6 Ag1 . . 119.0(7)
C17 N6 Au1 . . 124.5(7)
C17 N6 Ag1 . . 123.8(7)
C17 N6 C14 . . 117.3(8)
C17 N7 Au2 . . 124.0(7)
C17 N7 Ag2 . . 124.0(7)
C17 N7 C20 . . 114.0(9)
C20 N7 Au2 . . 122.0(7)
C20 N7 Ag2 . . 122.0(7)
C22 N8 C18 . . 115.1(12)
N1 C1 H1 . . 117.7
N1 C1 C2 . . 124.6(15)
C2 C1 H1 . . 117.7
C1 C2 H2 . . 119.8
C3 C2 C1 . . 120.5(14)
C3 C2 H2 . . 119.8
N2 C3 C4 . . 121.4(11)
C2 C3 N2 . . 121.8(12)
C2 C3 C4 . . 116.7(11)
C3 C4 H4 . . 121.9
C5 C4 C3 . . 116.3(13)
C5 C4 H4 . . 121.9
N1 C5 C4 . . 127.1(14)
N1 C5 H5 . . 116.4
C4 C5 H5 . . 116.4
N2 C6 N3 . . 126.9(10)
N2 C6 H6 . . 116.6
N3 C6 H6 . . 116.6
N4 C7 H7 . . 117.2
N4 C7 C8 . . 125.5(14)
C8 C7 H7 . . 117.2
C7 C8 H8 . . 120.8
C7 C8 C9 . . 118.5(12)
C9 C8 H8 . . 120.8
N3 C9 C8 . . 119.2(11)
N3 C9 C10 . . 124.6(11)
C10 C9 C8 . . 116.1(11)
C9 C10 H10 . . 119.5
C11 C10 C9 . . 120.9(12)
C11 C10 H10 . . 119.5
N4 C11 H11 . . 118.8
C10 C11 N4 . . 122.4(12)
C10 C11 H11 . . 118.8
N5 C12 H12 . . 117.0
N5 C12 C13 . . 126.1(13)
C13 C12 H12 . . 117.0
C12 C13 H13 . . 120.8
C14 C13 C12 . . 118.3(13)
C14 C13 H13 . . 120.8
N6 C14 C15 . . 122.3(10)
C13 C14 N6 . . 119.2(10)
C13 C14 C15 . . 118.4(10)
C14 C15 H15 . . 120.2
C16 C15 C14 . . 119.6(11)
C16 C15 H15 . . 120.2
N5 C16 H16 . . 118.4
C15 C16 N5 . . 123.2(12)
C15 C16 H16 . . 118.4
N6 C17 H17 . . 116.7
N7 C17 N6 . . 126.6(10)
N7 C17 H17 . . 116.7
N8 C18 H18 . . 117.5
N8 C18 C19 . . 125.0(13)
C19 C18 H18 . . 117.5
C18 C19 H19 . . 120.3
C20 C19 C18 . . 119.5(12)
C20 C19 H19 . . 120.3
N7 C20 C21 . . 117.5(11)
C19 C20 N7 . . 125.5(11)
C19 C20 C21 . . 116.9(11)
C20 C21 H21 . . 120.6
C22 C21 C20 . . 118.8(12)
C22 C21 H21 . . 120.6
N8 C22 C21 . . 124.6(13)
N8 C22 H22 . . 117.7
C21 C22 H22 . . 117.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Au1 Au2 . 2.938(3)
Au1 Au3 . 2.950(4)
Au1 N2 . 2.041(9)
Au1 N6 . 2.001(9)
Au2 N7 . 2.048(9)
Au2 N7 2_665 2.048(9)
Au3 N3 . 2.033(8)
Au3 N3 2_665 2.033(8)
Ag1 Ag2 . 2.920(5)
Ag1 Ag3 . 2.944(6)
Ag1 N2 . 1.969(11)
Ag1 N6 . 2.074(11)
Ag2 N7 2_665 2.048(9)
Ag2 N7 . 2.048(9)
Ag3 N3 . 2.033(8)
Ag3 N3 2_665 2.033(8)
N1 C1 . 1.37(2)
N1 C5 . 1.313(17)
N2 C3 . 1.393(13)
N2 C6 . 1.329(12)
N3 C6 . 1.334(12)
N3 C9 . 1.393(15)
N4 C7 . 1.312(16)
N4 C11 . 1.394(18)
N5 C12 . 1.377(16)
N5 C16 . 1.412(17)
N6 C14 . 1.396(12)
N6 C17 . 1.345(12)
N7 C17 . 1.336(12)
N7 C20 . 1.420(15)
N8 C18 . 1.348(16)
N8 C22 . 1.340(17)
C1 H1 . 0.9300
C1 C2 . 1.388(18)
C2 H2 . 0.9300
C2 C3 . 1.379(17)
C3 C4 . 1.455(17)
C4 H4 . 0.9300
C4 C5 . 1.413(16)
C5 H5 . 0.9300
C6 H6 . 0.9300
C7 H7 . 0.9300
C7 C8 . 1.405(16)
C8 H8 . 0.9300
C8 C9 . 1.437(16)
C9 C10 . 1.405(16)
C10 H10 . 0.9300
C10 C11 . 1.391(16)
C11 H11 . 0.9300
C12 H12 . 0.9300
C12 C13 . 1.399(16)
C13 H13 . 0.9300
C13 C14 . 1.391(16)
C14 C15 . 1.433(16)
C15 H15 . 0.9300
C15 C16 . 1.389(16)
C16 H16 . 0.9300
C17 H17 . 0.9300
C18 H18 . 0.9300
C18 C19 . 1.375(17)
C19 H19 . 0.9300
C19 C20 . 1.368(17)
C20 C21 . 1.428(16)
C21 H21 . 0.9300
C21 C22 . 1.370(16)
C22 H22 . 0.9300

_cod_database_fobs_code 2021683
