#------------------------------------------------------------------------------
#$Date: 2022-04-23 00:32:45 +0200 (Sat 23 de Apr de 2022) $
#$Revision: 274646 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/48/7244846.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_7244846
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 Br Cl3 N'
_chemical_formula_weight         461.32
_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-2018/3
_audit_update_record
;
2022-01-27 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                80.193(9)
_cell_angle_beta                 78.165(8)
_cell_angle_gamma                80.695(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0468(9)
_cell_length_b                   7.9600(10)
_cell_length_c                   9.2442(12)
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.62
_cell_volume                     495.75(11)
_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 0.976
_diffrn_measured_fraction_theta_max 0.962
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9765
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.135
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.612
_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    3.090
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.4722
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0392
_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)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1890
_reflns_number_total             2803
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00446a2.cif
_cod_data_source_block           T1
_cod_database_code               7244846
_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'
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 0.24408(4) 0.34279(4) 1.05271(3) 0.04193(11) Uani 1 1 d . . . . .
Cl2 Cl 0.2577(3) 0.6208(2) 0.9424(2) 0.0506(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1671(3) 0.4298(3) 1.2797(2) 0.0656(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2432(4) 0.0644(3) 1.1606(3) 0.0816(7) Uani 1 1 d . . . . .
N1 N 0.2989(8) 0.2660(7) 0.8469(7) 0.0430(14) Uani 1 1 d . . . . .
C1 C 0.4646(10) 0.2979(9) 0.7481(8) 0.0449(18) Uani 1 1 d . . . . .
H1 H 0.557532 0.351934 0.774320 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4929(11) 0.2499(10) 0.6106(8) 0.0481(18) Uani 1 1 d . . . . .
C3 C 0.3582(13) 0.1739(11) 0.5676(9) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.376967 0.146284 0.471504 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1643(11) 0.1897(11) 0.8096(11) 0.062(2) Uani 1 1 d . . . . .
H5 H 0.050697 0.171115 0.878380 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1897(13) 0.1384(13) 0.6728(12) 0.078(3) Uani 1 1 d . . . . .
H4 H 0.097397 0.080960 0.649560 0.094 Uiso 1 1 calc R U . . .
Br1 Br 0.72819(14) 0.29273(13) 0.47675(10) 0.0717(3) 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'
Br Br -0.2901 2.4595 '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 Cl1 177.08(16) . . ?
N1 Au1 Cl3 89.84(18) . . ?
Cl1 Au1 Cl3 90.38(10) . . ?
N1 Au1 Cl2 89.71(17) . . ?
Cl1 Au1 Cl2 90.18(8) . . ?
Cl3 Au1 Cl2 177.82(8) . . ?
C5 N1 C1 120.7(7) . . ?
C5 N1 Au1 118.4(5) . . ?
C1 N1 Au1 120.8(5) . . ?
C2 C1 N1 119.1(7) . . ?
C1 C2 C3 121.9(7) . . ?
C1 C2 Br1 118.0(6) . . ?
C3 C2 Br1 120.1(6) . . ?
C2 C3 C4 118.0(8) . . ?
N1 C5 C4 121.5(8) . . ?
C5 C4 C3 118.6(8) . . ?
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 2.039(6) . ?
Au1 Cl1 2.255(2) . ?
Au1 Cl3 2.270(2) . ?
Au1 Cl2 2.2814(19) . ?
N1 C5 1.334(10) . ?
N1 C1 1.357(9) . ?
C1 C2 1.355(10) . ?
C2 C3 1.359(11) . ?
C2 Br1 1.896(7) . ?
C3 C4 1.406(12) . ?
C5 C4 1.362(12) . ?
