#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:39:55 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153220 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035783.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_7035783
loop_
_publ_author_name
'Chernyshev, Alexander N.'
'Chernysheva, Maria V.'
'Hirva, Pipsa'
'Kukushkin, Vadim Yu'
'Haukka, Matti'
_publ_section_title
;
 Weak aurophilic interactions in a series of Au(iii) double salts.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14523
_journal_page_last               14531
_journal_paper_doi               10.1039/c4dt03167a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 N3, Au Cl4'
_chemical_formula_sum            'C10 H10 Au Cl4 N3'
_chemical_formula_weight         510.98
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-14 deposited with the CCDC.
2015-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                75.735(2)
_cell_angle_beta                 79.898(2)
_cell_angle_gamma                89.850(2)
_cell_formula_units_Z            1
_cell_length_a                   4.33010(10)
_cell_length_b                   8.8484(2)
_cell_length_c                   9.5177(3)
_cell_measurement_reflns_used    6311
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      2.24
_cell_volume                     347.627(16)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8501
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.189
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    11.332
_exptl_absorpt_correction_T_max  0.2516
_exptl_absorpt_correction_T_min  0.1318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.441
_exptl_crystal_description       block
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0203
_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)+(0.0108P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2568
_reflns_number_total             2585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03167a2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 7035778--7035794.cif.'
_cod_database_code               7035783
_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   0.406
_shelx_estimated_absorpt_t_max   0.550
_shelxl_version_number           2014-3
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 -0.5000 0.0000 -1.0000 0.01812(4) Uani 1 2 d S . P . .
Cl1 Cl -0.35442(13) 0.25912(6) -1.07288(6) 0.03071(12) Uani 1 1 d . . . . .
Cl2 Cl -0.32818(12) -0.01543(6) -0.78423(5) 0.02813(11) Uani 1 1 d . . . . .
N1 N -0.4674(7) 0.4228(3) -0.3958(3) 0.0175(6) Uani 0.5 1 d . . P . .
H1 H -0.4535 0.3609 -0.3094 0.021 Uiso 0.5 1 calc R U P A 1
C1 C -0.2849(4) 0.3733(2) -0.4924(2) 0.0312(5) Uani 0.5 1 d . . P B 1
N2 N -0.3162(4) 0.4633(2) -0.6296(3) 0.0338(5) Uani 0.5 1 d . . P B 1
H2 H -0.4434 0.5414 -0.6377 0.041 Uiso 0.5 1 calc R U P B 1
N2B N -0.2849(4) 0.3733(2) -0.4924(2) 0.0312(5) Uani 0.5 1 d . . P B 2
C1B C -0.3162(4) 0.4633(2) -0.6296(3) 0.0338(5) Uani 0.5 1 d . . P B 2
C2 C -0.0869(5) 0.2529(2) -0.4791(2) 0.0261(4) Uani 1 1 d . . . . .
H2A H -0.0666 0.1922 -0.3841 0.031 Uiso 1 1 calc R U . B 1
C3 C 0.0825(5) 0.2191(2) -0.6019(2) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.2212 0.1352 -0.5931 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0494(5) 0.3093(2) -0.7405(3) 0.0297(5) Uani 1 1 d . . . . .
H4 H 0.1646 0.2870 -0.8271 0.036 Uiso 1 1 calc R U . . .
C5 C -0.1498(5) 0.4300(2) -0.7510(3) 0.0291(5) Uani 1 1 d . . . . .
H5 H -0.1713 0.4915 -0.8455 0.035 Uiso 1 1 calc R U . B 1
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'
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'
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
Cl2 Au1 Cl2 180.00(2) . 2_453
Cl2 Au1 Cl1 90.616(19) . 2_453
Cl2 Au1 Cl1 89.383(19) 2_453 2_453
Cl2 Au1 Cl1 89.384(19) . .
Cl2 Au1 Cl1 90.616(19) 2_453 .
Cl1 Au1 Cl1 180.0 2_453 .
C1 N1 N2 145.4(3) . 2_464
C1 N1 H1 107.3 . .
N2 N1 H1 107.3 2_464 .
N1 C1 C2 131.0(2) . .
N1 C1 N2 108.3(2) . .
C2 C1 N2 120.7(2) . .
C5 N2 C1 119.24(19) . .
C5 N2 H2 120.4 . .
C1 N2 H2 120.4 . .
C1 C2 C3 120.2(2) . .
C1 C2 H2A 119.9 . .
C3 C2 H2A 119.9 . .
C2 C3 C4 119.1(2) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.6(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N2 C5 C4 121.2(2) . .
N2 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
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 Cl2 2.2775(5) . yes
Au1 Cl2 2.2775(5) 2_453 ?
Au1 Cl1 2.2816(5) 2_453 ?
Au1 Cl1 2.2816(5) . yes
N1 C1 1.266(4) . ?
N1 C1B 1.410(4) 2_464 ?
N1 N2 1.410(4) 2_464 ?
N1 H1 0.8800 . ?
C1 C2 1.361(3) . ?
C1 N2 1.381(3) . ?
N2 C5 1.347(3) . ?
N2 H2 0.8800 . ?
C2 C3 1.365(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 Cl1 0.88 2.32 3.180(3) 164.3 1_556 yes
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
N2 N1 C1 C2 178.0(3) 2_464
C1B N1 C1 N2 -3.4(5) 2_464
N2 N1 C1 N2 -3.4(5) 2_464
N1 C1 N2 C5 -178.3(2) .
C2 C1 N2 C5 0.5(3) .
N1 C1 C2 C3 178.2(2) .
N2 C1 C2 C3 -0.3(3) .
C1 C2 C3 C4 -0.1(3) .
C2 C3 C4 C5 0.4(3) .
C1 N2 C5 C4 -0.2(3) .
C3 C4 C5 N2 -0.2(3) .
