#------------------------------------------------------------------------------
#$Date: 2022-04-23 01:32:45 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244848.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_7244848
loop_
_publ_author_name
'Pizzi, Andrea'
'Calabrese, Miriam'
'Daolio, Andrea'
'Ursini, Maurizio'
'Frontera, Antonio'
'Resnati, Giuseppe'
_publ_section_title
;
 Expanding the toolbox of coinage bond: Adducts involving new gold(III)
 derivatives and bioactive molecules
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00446A
_journal_year                    2022
_chemical_formula_sum            'C5 H4 Au Cl3 I N'
_chemical_formula_weight         508.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.388(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5724(12)
_cell_length_b                   6.8315(4)
_cell_length_c                   16.2536(10)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.61
_cell_measurement_theta_min      2.58
_cell_volume                     2006.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22700
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.838
_diffrn_reflns_theta_min         3.188
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    18.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    3.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7473
_exptl_transmission_factor_min   0.2762
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0069P)²+11.5468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3206
_reflns_number_total             4292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00446a2.cif
_cod_data_source_block           T1_CCDC2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7244848
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Au1 Au 0.31521(2) 0.74793(2) 0.78526(2) 0.02743(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43460(5) 0.76222(15) 0.85990(6) 0.0428(2) Uani 1 1 d . . . . .
Cl3 Cl 0.19575(5) 0.73946(14) 0.70710(6) 0.0397(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27482(6) 0.78554(15) 0.90574(6) 0.0421(2) Uani 1 1 d . . . . .
N1 N 0.35174(16) 0.6925(5) 0.67820(18) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.41333(19) 0.4721(5) 0.6053(2) 0.0313(7) Uani 1 1 d . . . . .
C1 C 0.39280(18) 0.5311(5) 0.6778(2) 0.0308(7) Uani 1 1 d . . . . .
H1 H 0.407659 0.458026 0.727098 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3920(2) 0.5827(6) 0.5325(2) 0.0391(8) Uani 1 1 d . . . . .
H3 H 0.404496 0.544541 0.482730 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3314(2) 0.8020(6) 0.6085(2) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.303231 0.914088 0.609506 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3516(2) 0.7508(6) 0.5356(2) 0.0397(9) Uani 1 1 d . . . . .
H4 H 0.338095 0.829835 0.487886 0.048 Uiso 1 1 calc R U . . .
I1 I 0.47629(2) 0.21699(4) 0.61155(2) 0.04207(7) 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'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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'
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 Au1 Cl2 175.81(9) . . ?
N1 Au1 Cl1 89.27(8) . . ?
Cl2 Au1 Cl1 90.63(4) . . ?
N1 Au1 Cl3 89.60(8) . . ?
Cl2 Au1 Cl3 90.59(4) . . ?
Cl1 Au1 Cl3 178.32(4) . . ?
C5 N1 C1 120.3(3) . . ?
C5 N1 Au1 122.3(3) . . ?
C1 N1 Au1 117.2(2) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 I1 117.7(3) . . ?
C3 C2 I1 123.0(3) . . ?
N1 C1 C2 120.9(3) . . ?
C4 C3 C2 118.4(3) . . ?
N1 C5 C4 120.7(4) . . ?
C5 C4 C3 120.3(3) . . ?
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
Au1 N1 2.044(3) . ?
Au1 Cl2 2.2679(9) . ?
Au1 Cl1 2.2699(9) . ?
Au1 Cl3 2.2878(9) . ?
N1 C5 1.338(5) . ?
N1 C1 1.341(4) . ?
C2 C1 1.380(5) . ?
C2 C3 1.382(5) . ?
C2 I1 2.088(4) . ?
C3 C4 1.379(6) . ?
C5 C4 1.368(5) . ?
