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#$Date: 2025-11-29 21:59:43 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303808 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575683.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_1575683
loop_
_publ_author_name
'Raïch Panisello, Ot'
'Jover, Jesús'
'Puigjaner, Cristina'
'Ferrer, Montserrat'
'Martínez, Manuel'
_publ_section_title
;
 Kinetico-mechanistic insights into the photodynamic process of
 AuI complexes with the
 CNC₆H₄NNC₆H₅ (iso-Ph)
 azobenzene ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15134
_journal_page_last               15143
_journal_paper_doi               10.1039/d5dt01292a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C13 H9 Au Cl N3'
_chemical_formula_sum            'C13 H9 Au Cl N3'
_chemical_formula_weight         439.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.9590(10)
_cell_angle_beta                 93.1710(10)
_cell_angle_gamma                90.1010(10)
_cell_formula_units_Z            2
_cell_length_a                   3.73620(10)
_cell_length_b                   5.8097(2)
_cell_length_c                   28.4932(10)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.87
_cell_volume                     616.05(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            22201
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.726
_diffrn_reflns_theta_min         2.153
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    12.139
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.764
_refine_diff_density_min         -2.235
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3814
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.0917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3464
_reflns_number_total             3814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01292a2.cif
_cod_data_source_block           mo_IAPACB139A_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1575683--1575684.cif.'
_cod_database_code               1575683
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.7892(11) 0.2385(6) 0.43425(13) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.8736(9) 0.2436(6) 0.34677(12) 0.0172(6) Uani 1 1 d . . . . .
C3 C 1.0197(10) 0.0506(6) 0.32298(15) 0.0260(8) Uani 1 1 d . . . . .
H3 H 1.082642 -0.082061 0.339247 0.031 Uiso 1 1 calc R U . . .
C4 C 1.0708(10) 0.0559(7) 0.27573(16) 0.0343(10) Uani 1 1 d . . . . .
H4 H 1.166717 -0.074717 0.258958 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9824(10) 0.2522(8) 0.25236(13) 0.0282(8) Uani 1 1 d . . . . .
C6 C 0.8328(9) 0.4437(7) 0.27615(12) 0.0211(7) Uani 1 1 d . . . . .
H6 H 0.768409 0.575635 0.259718 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7785(9) 0.4404(6) 0.32385(11) 0.0162(6) Uani 1 1 d . . . . .
H7 H 0.678463 0.569784 0.340551 0.019 Uiso 1 1 calc R U . . .
Au1 Au 0.73986(3) 0.24830(2) 0.50176(2) 0.01644(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6803(3) 0.26475(17) 0.58084(3) 0.01958(19) Uani 1 1 d . . . . .
N1 N 0.8229(8) 0.2393(5) 0.39475(12) 0.0190(6) Uani 1 1 d . . . . .
N2 N 1.0497(8) 0.2632(6) 0.20362(11) 0.0321(8) Uani 1 1 d D . . . .
N3A N 1.1765(15) 0.0480(9) 0.18833(19) 0.0164(10) Uani 0.5 1 d D . P A -1
C8A C 1.2308(18) 0.0508(11) 0.1396(2) 0.0156(12) Uani 0.5 1 d . . P A -1
C9A C 1.4074(19) -0.1412(11) 0.1206(2) 0.0179(12) Uani 0.5 1 d . . P A -1
H9A H 1.484149 -0.258690 0.140433 0.021 Uiso 0.5 1 calc R U P A -1
C10A C 1.474(2) -0.1636(14) 0.0726(3) 0.0202(14) Uani 0.5 1 d . . P A -1
H10A H 1.597207 -0.294386 0.059844 0.024 Uiso 0.5 1 calc R U P A -1
C11A C 1.3565(18) 0.0082(12) 0.0437(2) 0.0202(13) Uani 0.5 1 d . . P A -1
H11A H 1.394398 -0.006583 0.010969 0.024 Uiso 0.5 1 calc R U P A -1
C12A C 1.1831(17) 0.2022(13) 0.0630(2) 0.0184(13) Uani 0.5 1 d . . P A -1
H12A H 1.106606 0.319346 0.043132 0.022 Uiso 0.5 1 calc R U P A -1
C13A C 1.120(2) 0.2280(15) 0.1108(3) 0.0144(14) Uani 0.5 1 d . . P A -1
H13A H 1.004525 0.361769 0.123666 0.017 Uiso 0.5 1 calc R U P A -1
N3B N 1.1224(15) 0.4905(8) 0.18977(18) 0.0150(10) Uani 0.5 1 d D . P A -2
C8B C 1.2023(17) 0.5022(11) 0.1413(2) 0.0140(11) Uani 0.5 1 d . . P A -2
C9B C 1.110(2) 0.3278(14) 0.1063(3) 0.0155(15) Uani 0.5 1 d . . P A -2
H9B H 0.989510 0.192224 0.113817 0.019 Uiso 0.5 1 calc R U P A -2
C10B C 1.1978(19) 0.3567(12) 0.0604(2) 0.0167(12) Uani 0.5 1 d . . P A -2
H10B H 1.135440 0.239593 0.036419 0.020 Uiso 0.5 1 calc R U P A -2
C11B C 1.3756(17) 0.5540(12) 0.0488(2) 0.0191(13) Uani 0.5 1 d . . P A -2
H11B H 1.438165 0.569428 0.017307 0.023 Uiso 0.5 1 calc R U P A -2
C12B C 1.462(2) 0.7307(15) 0.0840(3) 0.0189(14) Uani 0.5 1 d . . P A -2
H12B H 1.580684 0.866911 0.076338 0.023 Uiso 0.5 1 calc R U P A -2
C13B C 1.3723(17) 0.7036(12) 0.1304(2) 0.0172(12) Uani 0.5 1 d . . P A -2
H13B H 1.427165 0.822280 0.154386 0.021 Uiso 0.5 1 calc R U P A -2
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 Au1 177.9(3) . . ?
C7 C2 N1 119.1(3) . . ?
C7 C2 C3 121.8(3) . . ?
N1 C2 C3 119.1(3) . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 N2 120.5(3) . . ?
C6 C5 N2 118.7(4) . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
C1 Au1 Cl1 179.26(11) . . ?
C1 N1 C2 178.3(4) . . ?
N3A N2 C5 106.7(4) . . ?
C5 N2 N3B 114.6(3) . . ?
N2 N3A C8A 107.9(5) . . ?
C9A C8A C13A 120.2(6) . . ?
C9A C8A N3A 114.6(6) . . ?
C13A C8A N3A 125.2(6) . . ?
C8A C9A C10A 120.8(7) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C11A C10A C9A 119.1(6) . . ?
C11A C10A H10A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C10A C11A C12A 119.9(6) . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 121.5(7) . . ?
C13A C12A H12A 119.2 . . ?
C11A C12A H12A 119.2 . . ?
C12A C13A C8A 118.4(7) . . ?
C12A C13A H13A 120.8 . . ?
C8A C13A H13A 120.8 . . ?
N2 N3B C8B 115.0(5) . . ?
C13B C8B C9B 121.1(6) . . ?
C13B C8B N3B 115.5(6) . . ?
C9B C8B N3B 123.3(6) . . ?
C10B C9B C8B 118.8(7) . . ?
C10B C9B H9B 120.6 . . ?
C8B C9B H9B 120.6 . . ?
C9B C10B C11B 121.3(6) . . ?
C9B C10B H10B 119.3 . . ?
C11B C10B H10B 119.3 . . ?
C10B C11B C12B 119.7(6) . . ?
C10B C11B H11B 120.2 . . ?
C12B C11B H11B 120.2 . . ?
C13B C12B C11B 119.4(7) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
C8B C13B C12B 119.7(6) . . ?
C8B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
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
C1 N1 1.140(5) . ?
C1 Au1 1.939(4) . ?
C2 C7 1.392(5) . ?
C2 N1 1.392(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(5) . ?
C5 N2 1.431(5) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
Au1 Cl1 2.2719(10) . ?
N2 N3A 1.388(5) . ?
N2 N3B 1.434(5) . ?
N3A C8A 1.414(8) . ?
C8A C9A 1.390(9) . ?
C8A C13A 1.410(10) . ?
C9A C10A 1.403(10) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.392(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.396(10) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.392(10) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
N3B C8B 1.436(8) . ?
C8B C13B 1.392(9) . ?
C8B C9B 1.400(10) . ?
C9B C10B 1.386(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.392(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.409(10) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.402(9) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 0.1(5) . . . . ?
N1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C3 C4 C5 N2 177.2(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
N2 C5 C6 C7 -177.4(3) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
N1 C2 C7 C6 179.5(3) . . . . ?
C3 C2 C7 C6 -0.3(5) . . . . ?
C4 C5 N2 N3A 4.7(5) . . . . ?
C6 C5 N2 N3A -176.5(4) . . . . ?
C4 C5 N2 N3B -149.9(4) . . . . ?
C6 C5 N2 N3B 28.9(5) . . . . ?
C5 N2 N3A C8A 177.5(4) . . . . ?
N2 N3A C8A C9A 171.0(5) . . . . ?
N2 N3A C8A C13A -9.4(9) . . . . ?
C13A C8A C9A C10A -0.9(11) . . . . ?
N3A C8A C9A C10A 178.8(6) . . . . ?
C8A C9A C10A C11A -0.8(11) . . . . ?
C9A C10A C11A C12A 1.5(11) . . . . ?
C10A C11A C12A C13A -0.7(11) . . . . ?
C11A C12A C13A C8A -0.9(11) . . . . ?
C9A C8A C13A C12A 1.7(11) . . . . ?
N3A C8A C13A C12A -178.0(6) . . . . ?
C5 N2 N3B C8B 178.0(4) . . . . ?
N2 N3B C8B C13B -162.1(5) . . . . ?
N2 N3B C8B C9B 19.6(9) . . . . ?
C13B C8B C9B C10B 1.3(11) . . . . ?
N3B C8B C9B C10B 179.6(6) . . . . ?
C8B C9B C10B C11B 0.2(11) . . . . ?
C9B C10B C11B C12B -1.3(11) . . . . ?
C10B C11B C12B C13B 0.9(11) . . . . ?
C9B C8B C13B C12B -1.8(10) . . . . ?
N3B C8B C13B C12B 179.8(6) . . . . ?
C11B C12B C13B C8B 0.7(11) . . . . ?
