#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/97/2019725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019725
loop_
_publ_author_name
'Chernyshev, Alexander N.'
'Kukushkin, Vadim Yu.'
'Haukka, Matti'
_publ_section_title
;
 Two complexes of PtIV and AuIII with 2,2'-dipyridylamine and
 2,2'-dipyridylaminide ligands
;
_journal_coeditor_code           DT3029
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614021548
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Au Cl2 (C10 H8 N3)]'
_chemical_formula_moiety         'C10 H8 Au Cl2 N3'
_chemical_formula_sum            'C10 H8 Au Cl2 N3'
_chemical_formula_weight         438.06
_chemical_name_systematic
;
[bis(pyridin-2-yl-κN)aminido]dichloridogold(III)
;
_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           SHELXL2014
_cell_angle_alpha                115.042(4)
_cell_angle_beta                 98.263(5)
_cell_angle_gamma                105.452(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6126(13)
_cell_length_b                   8.8933(7)
_cell_length_c                   9.5996(8)
_cell_measurement_reflns_used    9134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.07
_cell_measurement_theta_min      3.17
_cell_volume                     542.50(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9771
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.450
_exptl_absorpt_coefficient_mu    14.022
_exptl_absorpt_correction_T_max  0.4774
_exptl_absorpt_correction_T_min  0.1713
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.951
_refine_diff_density_min         -2.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0235
_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)+(0.0396P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2525
_reflns_number_total             2678
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dt3029sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        542.49(11)
_cod_database_code               2019725
#BEGIN Tags that were not found in dictionaries:
_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   0.145
_shelx_estimated_absorpt_t_max   0.295
_shelxl_version_number           2.014
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Au Au1 -0.02407(2) 0.51542(2) 0.29235(2) 0.01206(7) Uani d 1
Cl Cl1 -0.32067(14) 0.43165(13) 0.32316(13) 0.0174(2) Uani d 1
Cl Cl2 0.03352(14) 0.78881(13) 0.50429(13) 0.0178(2) Uani d 1
N N1 0.2383(5) 0.5960(4) 0.2664(4) 0.0133(7) Uani d 1
N N2 0.1315(5) 0.3975(4) -0.0204(4) 0.0146(7) Uani d 1
N N3 -0.0789(5) 0.2751(4) 0.1009(4) 0.0125(6) Uani d 1
C C1 0.3868(6) 0.7263(5) 0.3972(5) 0.0168(8) Uani d 1
H H1 0.3744 0.7544 0.5015 0.020 Uiso calc 1
C C2 0.5517(6) 0.8174(5) 0.3838(5) 0.0162(8) Uani d 1
H H2 0.6550 0.9043 0.4767 0.019 Uiso calc 1
C C3 0.5656(5) 0.7802(5) 0.2300(5) 0.0167(8) Uani d 1
H H3 0.6761 0.8475 0.2175 0.020 Uiso calc 1
C C4 0.4201(6) 0.6467(5) 0.0976(5) 0.0158(8) Uani d 1
H H4 0.4293 0.6234 -0.0067 0.019 Uiso calc 1
C C5 0.2548(5) 0.5419(5) 0.1139(5) 0.0140(8) Uani d 1
C C6 -0.0078(5) 0.2663(5) -0.0238(5) 0.0134(7) Uani d 1
C C7 -0.0855(5) 0.1016(5) -0.1711(5) 0.0158(8) Uani d 1
H H7 -0.0463 0.0947 -0.2625 0.019 Uiso calc 1
C C8 -0.2155(6) -0.0463(5) -0.1827(5) 0.0178(8) Uani d 1
H H8 -0.2648 -0.1555 -0.2810 0.021 Uiso calc 1
C C9 -0.2752(6) -0.0354(5) -0.0487(5) 0.0174(8) Uani d 1
H H9 -0.3618 -0.1377 -0.0533 0.021 Uiso calc 1
C C10 -0.2067(5) 0.1251(5) 0.0888(5) 0.0160(8) Uani d 1
H H10 -0.2489 0.1332 0.1793 0.019 Uiso calc 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'
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_publ_flag
N1 Au1 N3 87.86(14) yes
N1 Au1 Cl1 178.48(9) ?
N3 Au1 Cl1 93.32(10) ?
N1 Au1 Cl2 92.41(10) ?
N3 Au1 Cl2 178.50(10) ?
Cl1 Au1 Cl2 86.39(4) yes
C1 N1 C5 120.8(3) ?
C1 N1 Au1 119.7(3) ?
C5 N1 Au1 118.4(3) ?
C6 N2 C5 124.9(4) yes
C6 N3 C10 120.4(3) ?
C6 N3 Au1 119.7(3) ?
C10 N3 Au1 119.4(3) ?
C2 C1 N1 122.4(4) ?
C2 C1 H1 118.8 ?
N1 C1 H1 118.8 ?
C1 C2 C3 118.3(4) ?
C1 C2 H2 120.8 ?
C3 C2 H2 120.8 ?
C4 C3 C2 119.9(4) ?
C4 C3 H3 120.0 ?
C2 C3 H3 120.0 ?
C3 C4 C5 120.9(4) ?
C3 C4 H4 119.6 ?
C5 C4 H4 119.6 ?
N2 C5 N1 125.9(4) ?
N2 C5 C4 117.3(4) ?
N1 C5 C4 116.9(4) ?
N2 C6 N3 125.9(4) ?
N2 C6 C7 116.3(4) ?
N3 C6 C7 117.7(3) ?
C8 C7 C6 121.1(4) ?
C8 C7 H7 119.5 ?
C6 C7 H7 119.5 ?
C7 C8 C9 119.5(4) ?
C7 C8 H8 120.3 ?
C9 C8 H8 120.3 ?
C10 C9 C8 118.7(4) ?
C10 C9 H9 120.6 ?
C8 C9 H9 120.6 ?
C9 C10 N3 122.3(4) ?
C9 C10 H10 118.8 ?
N3 C10 H10 118.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 N1 2.024(3) yes
Au1 N3 2.024(3) yes
Au1 Cl1 2.2853(10) yes
Au1 Cl2 2.2872(10) yes
N1 C1 1.364(5) ?
N1 C5 1.371(5) ?
N2 C6 1.337(5) yes
N2 C5 1.342(5) yes
N3 C6 1.364(5) ?
N3 C10 1.373(5) ?
C1 C2 1.357(5) ?
C1 H1 0.9500 ?
C2 C3 1.396(6) ?
C2 H2 0.9500 ?
C3 C4 1.367(5) ?
C3 H3 0.9500 ?
C4 C5 1.425(5) ?
C4 H4 0.9500 ?
C6 C7 1.428(5) ?
C7 C8 1.369(5) ?
C7 H7 0.9500 ?
C8 C9 1.398(6) ?
C8 H8 0.9500 ?
C9 C10 1.364(5) ?
C9 H9 0.9500 ?
C10 H10 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
C5 N1 C1 C2 4.8(7)
Au1 N1 C1 C2 -163.0(3)
N1 C1 C2 C3 2.5(7)
C1 C2 C3 C4 -4.2(6)
C2 C3 C4 C5 -1.2(6)
C6 N2 C5 N1 -12.9(7)
C6 N2 C5 C4 165.6(4)
C1 N1 C5 N2 168.6(4)
Au1 N1 C5 N2 -23.4(6)
C1 N1 C5 C4 -9.9(6)
Au1 N1 C5 C4 158.1(3)
C3 C4 C5 N2 -170.5(4)
C3 C4 C5 N1 8.2(6)
C5 N2 C6 N3 17.3(7)
C5 N2 C6 C7 -161.5(4)
C10 N3 C6 N2 -172.4(4)
Au1 N3 C6 N2 15.9(6)
C10 N3 C6 C7 6.4(6)
Au1 N3 C6 C7 -165.3(3)
N2 C6 C7 C8 173.7(4)
N3 C6 C7 C8 -5.2(6)
C6 C7 C8 C9 0.9(6)
C7 C8 C9 C10 2.3(7)
C8 C9 C10 N3 -1.2(7)
C6 N3 C10 C9 -3.4(6)
Au1 N3 C10 C9 168.3(3)
