#------------------------------------------------------------------------------
#$Date: 2022-03-16 01:58:16 +0200 (Wed, 16 Mar 2022) $
#$Revision: 273708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709754
loop_
_publ_author_name
'Priola, Emanuele'
'Giordana, Alessia'
'Gomila, Rosa Maria'
'Zangrando, Ennio'
'Andreo, Luca'
'Rabezzana, Roberto'
'Operti, Lorenza'
'Diana, Eliano'
'Mahmoudi, Ghodrat'
'Frontera, Antonio'
_publ_section_title
;
 Metallophilic interactions in silver(I) dicyanoaurate complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00615D
_journal_year                    2022
_chemical_formula_moiety         'C30 H18 Ag2 Au2 N10'
_chemical_formula_sum            'C30 H18 Ag2 Au2 N10'
_chemical_formula_weight         1128.22
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.028(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0660(7)
_cell_length_b                   16.5009(8)
_cell_length_c                   7.4390(5)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      3.64
_cell_volume                     1458.48(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37750
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.246
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+1.2565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3111
_reflns_number_total             4451
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00615d2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709754
_shelx_shelxl_version_number     2018/3
_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   0.070
_shelx_estimated_absorpt_t_max   0.198
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42437(4) -0.01418(3) 0.12946(8) 0.05047(14) Uani 1 1 d . . . . .
Au1 Au 0.83826(2) 0.05377(2) 0.33167(4) 0.04826(9) Uani 1 1 d . . . . .
N1 N 0.5942(5) -0.0058(3) 0.3325(9) 0.0573(15) Uani 1 1 d . . . . .
C1 C 0.6840(6) 0.0129(4) 0.3315(9) 0.0468(15) Uani 1 1 d . . . . .
N2 N 1.0776(6) 0.1258(4) 0.3425(10) 0.077(2) Uani 1 1 d . . . . .
C2 C 0.9909(6) 0.0983(4) 0.3375(10) 0.0553(17) Uani 1 1 d . . . . .
N3 N 0.2655(4) -0.0913(3) 0.1559(6) 0.0387(11) Uani 1 1 d . . . . .
N4 N 0.4460(4) -0.1479(2) 0.0157(6) 0.0326(10) Uani 1 1 d . . . . .
N5 N 0.6199(4) -0.1197(3) -0.0593(7) 0.0412(11) Uani 1 1 d . . . . .
C3 C 0.1720(6) -0.0622(4) 0.2035(9) 0.0501(16) Uani 1 1 d . . . . .
H3 H 0.173475 -0.009705 0.249523 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0724(6) -0.1056(4) 0.1885(9) 0.0542(17) Uani 1 1 d . . . . .
H4 H 0.008281 -0.082395 0.220300 0.065 Uiso 1 1 calc R U . . .
C5 C 0.0710(6) -0.1834(4) 0.1259(10) 0.0565(18) Uani 1 1 d . . . . .
H5 H 0.005940 -0.214541 0.116238 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1661(5) -0.2150(4) 0.0775(9) 0.0465(15) Uani 1 1 d . . . . .
H6 H 0.166414 -0.267931 0.034619 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2630(5) -0.1675(3) 0.0925(7) 0.0363(12) Uani 1 1 d . . . . .
C8 C 0.3688(5) -0.2001(3) 0.0464(7) 0.0344(12) Uani 1 1 d . . . . .
C9 C 0.3863(5) -0.2851(3) 0.0409(8) 0.0398(14) Uani 1 1 d . . . . .
H9 H 0.330123 -0.320539 0.062256 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4842(5) -0.3142(3) 0.0049(8) 0.0414(14) Uani 1 1 d . . . . .
H10 H 0.496101 -0.369807 0.001588 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5687(5) -0.2599(3) -0.0279(7) 0.0367(13) Uani 1 1 d . . . . .
C12 C 0.6741(6) -0.2841(3) -0.0627(8) 0.0461(15) Uani 1 1 d . . . . .
H12 H 0.692316 -0.338800 -0.066090 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7483(6) -0.2271(4) -0.0910(9) 0.0516(16) Uani 1 1 d . . . . .
H13 H 0.819600 -0.241822 -0.110685 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7179(5) -0.1461(4) -0.0906(9) 0.0483(15) Uani 1 1 d . . . . .
H14 H 0.770197 -0.107847 -0.114019 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5445(5) -0.1761(3) -0.0232(7) 0.0354(12) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ag1 N1 103.42(18) 3_655 . ?
N5 Ag1 N3 112.25(17) 3_655 . ?
N1 Ag1 N3 128.30(19) . . ?
N5 Ag1 N4 146.75(16) 3_655 . ?
N1 Ag1 N4 98.44(17) . . ?
N3 Ag1 N4 70.71(16) . . ?
N5 Ag1 Ag1 81.01(12) 3_655 3_655 ?
N1 Ag1 Ag1 80.65(16) . 3_655 ?
N3 Ag1 Ag1 139.52(12) . 3_655 ?
N4 Ag1 Ag1 78.16(11) . 3_655 ?
C2 Au1 C1 177.7(3) . . ?
C1 N1 Ag1 138.6(6) . . ?
N1 C1 Au1 175.9(6) . . ?
N2 C2 Au1 178.2(7) . . ?
C3 N3 C7 117.6(5) . . ?
C3 N3 Ag1 124.9(4) . . ?
C7 N3 Ag1 116.7(4) . . ?
C8 N4 C15 119.0(5) . . ?
C8 N4 Ag1 114.7(4) . . ?
C15 N4 Ag1 123.1(3) . . ?
C14 N5 C15 117.4(5) . . ?
C14 N5 Ag1 117.1(4) . 3_655 ?
C15 N5 Ag1 124.2(4) . 3_655 ?
N3 C3 C4 123.7(6) . . ?
N3 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 119.7(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C7 C6 121.5(6) . . ?
N3 C7 C8 117.0(5) . . ?
C6 C7 C8 121.5(5) . . ?
N4 C8 C9 121.9(5) . . ?
N4 C8 C7 117.9(5) . . ?
C9 C8 C7 120.2(5) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 124.0(5) . . ?
C12 C11 C15 118.7(5) . . ?
C10 C11 C15 117.3(5) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N5 C14 C13 124.3(6) . . ?
N5 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
N4 C15 N5 116.7(5) . . ?
N4 C15 C11 122.2(5) . . ?
N5 C15 C11 121.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N5 2.311(4) 3_655 ?
Ag1 N1 2.329(6) . ?
Ag1 N3 2.337(5) . ?
Ag1 N4 2.393(4) . ?
Ag1 Ag1 2.9127(10) 3_655 ?
Au1 C2 1.976(8) . ?
Au1 C1 1.980(7) . ?
N1 C1 1.128(8) . ?
N2 C2 1.135(9) . ?
N3 C3 1.330(8) . ?
N3 C7 1.342(7) . ?
N4 C8 1.317(7) . ?
N4 C15 1.354(7) . ?
N5 C14 1.319(8) . ?
N5 C15 1.360(7) . ?
C3 C4 1.388(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.480(8) . ?
C8 C9 1.420(7) . ?
C9 C10 1.345(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(9) . ?
C11 C15 1.416(7) . ?
C12 C13 1.340(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
