#------------------------------------------------------------------------------
#$Date: 2022-04-23 01:32:45 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244847.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_7244847
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 Cl4 N'
_chemical_formula_weight         416.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 90.976(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0879(5)
_cell_length_b                   13.4780(19)
_cell_length_c                   17.229(2)
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.36
_cell_volume                     949.1(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 0.982
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18882
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.923
_diffrn_reflns_theta_min         3.839
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    16.559
_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    2.917
_exptl_crystal_description       rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4548
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0200
_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)+(0.0113P)²+0.6838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2352
_reflns_number_total             2947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00446a2.cif
_cod_data_source_block           T1_CCDC1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244847
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.02523(3) 0.12619(2) 0.77441(2) 0.03184(4) Uani 1 1 d . . . . .
Cl1 Cl -0.2878(2) -0.00204(6) 0.72844(5) 0.04323(19) Uani 1 1 d . . . . .
Cl3 Cl 0.3348(2) 0.25667(7) 0.81591(5) 0.0458(2) Uani 1 1 d . . . . .
Cl2 Cl 0.0394(2) 0.05983(7) 0.89499(5) 0.0505(2) Uani 1 1 d . . . . .
C1 C 0.1286(8) 0.1344(2) 0.60543(17) 0.0352(7) Uani 1 1 d . . . . .
H1 H 0.196251 0.069089 0.612732 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0738(10) 0.3255(3) 0.5839(2) 0.0487(9) Uani 1 1 d . . . . .
H4 H -0.144644 0.390631 0.577692 0.058 Uiso 1 1 calc R U . . .
C3 C 0.0393(9) 0.2726(3) 0.5211(2) 0.0456(8) Uani 1 1 d . . . . .
H3 H 0.046499 0.301255 0.472068 0.055 Uiso 1 1 calc R U . . .
C2 C 0.1406(8) 0.1766(2) 0.53310(17) 0.0363(7) Uani 1 1 d . . . . .
Cl4 Cl 0.2811(3) 0.10646(8) 0.45719(5) 0.0613(3) Uani 1 1 d . . . . .
N1 N 0.0191(6) 0.18738(18) 0.66575(13) 0.0315(5) Uani 1 1 d . . . . .
C5 C -0.0807(9) 0.2810(2) 0.65559(19) 0.0435(8) Uani 1 1 d . . . . .
H5 H -0.156240 0.316714 0.697857 0.052 Uiso 1 1 calc R U . . .
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'
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 179.10(8) . . ?
N1 Au1 Cl3 88.51(7) . . ?
Cl2 Au1 Cl3 90.67(3) . . ?
N1 Au1 Cl1 89.41(7) . . ?
Cl2 Au1 Cl1 91.41(3) . . ?
Cl3 Au1 Cl1 177.91(3) . . ?
N1 C1 C2 119.9(3) . . ?
C5 C4 C3 119.4(3) . . ?
C2 C3 C4 118.2(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 Cl4 118.7(3) . . ?
C3 C2 Cl4 120.5(2) . . ?
C5 N1 C1 120.4(3) . . ?
C5 N1 Au1 120.0(2) . . ?
C1 N1 Au1 119.6(2) . . ?
N1 C5 C4 121.3(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 2.045(2) . ?
Au1 Cl2 2.2616(8) . ?
Au1 Cl3 2.2748(9) . ?
Au1 Cl1 2.2840(8) . ?
C1 N1 1.344(4) . ?
C1 C2 1.372(4) . ?
C4 C5 1.373(5) . ?
C4 C3 1.382(5) . ?
C3 C2 1.373(5) . ?
C2 Cl4 1.721(3) . ?
N1 C5 1.337(4) . ?
