#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:05:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012127.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_7012127
loop_
_publ_author_name
'Yang, Guang'
'Raptis, Raphael G.'
_publ_section_title
;
 Oxidation of gold(i) pyrazolates by aqua regia. X-Ray crystal
 structures of the first examples of trinuclear AuIII3 and AuIAuIII2
 pyrazolato complexes
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3936
_journal_paper_doi               10.1039/b207600d
_journal_year                    2002
_chemical_formula_sum            'C15 H20 Au3 Cl2.22 N6'
_chemical_formula_weight         954.06
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.920(5)
_cell_length_b                   11.800(2)
_cell_length_c                   7.7400(15)
_cell_measurement_temperature    298(2)
_cell_volume                     2184.7(7)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'BRUKER SHELXTL-NT V5.1'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10747
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    20.380
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1707
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.176
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+8.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2672
_reflns_number_total             2898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207600d.txt
_cod_data_source_block           Au(I)2Au(III)Cl2(dmpz)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2184.7(8)
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               7012127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.57446(3) 0.14719(6) 0.84119(11) 0.0577(2) Uani 1 1 d . . .
Au2 Au 0.71158(3) 0.21935(7) 0.86514(11) 0.0642(3) Uani 1 1 d . . .
Au3 Au 0.61584(3) 0.41834(6) 0.92486(13) 0.0619(3) Uani 1 1 d . . .
C1 C 0.7798(10) -0.020(2) 0.754(4) 0.096(9) Uani 1 1 d . . .
H1A H 0.7903 -0.0311 0.6360 0.144 Uiso 1 1 calc R . .
H1B H 0.7972 -0.0766 0.8251 0.144 Uiso 1 1 calc R . .
H1C H 0.7917 0.0540 0.7915 0.144 Uiso 1 1 calc R . .
C2 C 0.7184(9) -0.0288(19) 0.771(3) 0.071(6) Uani 1 1 d . . .
C3 C 0.6819(11) -0.1222(19) 0.746(3) 0.078(7) Uani 1 1 d . . .
H3 H 0.6923 -0.1948 0.7123 0.094 Uiso 1 1 calc R . .
C4 C 0.6268(11) -0.0850(19) 0.783(3) 0.078(7) Uani 1 1 d . . .
C5 C 0.5736(9) -0.144(2) 0.788(4) 0.094(10) Uani 1 1 d . . .
H5A H 0.5593 -0.1433 0.9037 0.142 Uiso 1 1 calc R . .
H5B H 0.5786 -0.2205 0.7500 0.142 Uiso 1 1 calc R . .
H5C H 0.5476 -0.1061 0.7127 0.142 Uiso 1 1 calc R . .
C6 C 0.4314(10) 0.163(2) 0.807(4) 0.091(8) Uani 1 1 d . . .
H6A H 0.3956 0.1647 0.8631 0.136 Uiso 1 1 calc R . .
H6B H 0.4529 0.1009 0.8523 0.136 Uiso 1 1 calc R . .
H6C H 0.4263 0.1531 0.6852 0.136 Uiso 1 1 calc R . .
C7 C 0.4615(8) 0.2720(18) 0.841(4) 0.071(6) Uani 1 1 d . . .
C8 C 0.4450(8) 0.380(2) 0.842(4) 0.081(6) Uani 1 1 d . . .
H8 H 0.4084 0.4042 0.8267 0.097 Uiso 1 1 calc R . .
C9 C 0.4912(8) 0.4501(18) 0.871(3) 0.073(6) Uani 1 1 d . . .
C10 C 0.4990(10) 0.5763(17) 0.878(4) 0.086(8) Uani 1 1 d . . .
H10A H 0.4920 0.6023 0.9940 0.129 Uiso 1 1 calc R . .
H10B H 0.4734 0.6123 0.8004 0.129 Uiso 1 1 calc R . .
H10C H 0.5366 0.5949 0.8460 0.129 Uiso 1 1 calc R . .
C11 C 0.6899(11) 0.6516(17) 1.078(3) 0.078(7) Uani 1 1 d . . .
H11A H 0.6518 0.6452 1.0405 0.117 Uiso 1 1 calc R . .
H11B H 0.7066 0.7175 1.0275 0.117 Uiso 1 1 calc R . .
H11C H 0.6908 0.6583 1.2021 0.117 Uiso 1 1 calc R . .
C12 C 0.7217(9) 0.548(2) 1.025(3) 0.068(6) Uani 1 1 d . . .
C13 C 0.7784(10) 0.5278(18) 1.022(3) 0.068(6) Uani 1 1 d . . .
C14 C 0.7856(9) 0.420(2) 0.965(3) 0.075(7) Uani 1 1 d . . .
C15 C 0.8395(10) 0.352(2) 0.935(5) 0.099(8) Uani 1 1 d . . .
H15A H 0.8304 0.2771 0.8973 0.149 Uiso 1 1 calc R . .
H15B H 0.8605 0.3486 1.0406 0.149 Uiso 1 1 calc R . .
H15C H 0.8615 0.3894 0.8479 0.149 Uiso 1 1 calc R . .
Cl1 Cl 0.5606(3) 0.1412(5) 0.5519(8) 0.0804(17) Uani 1 1 d . . .
Cl2 Cl 0.5842(3) 0.1438(6) 1.1317(8) 0.0811(17) Uani 1 1 d . . .
Cl3 Cl 0.8295(10) 0.614(2) 1.078(4) 0.073(7) Uani 0.22 1 d P . .
N1 N 0.6323(7) 0.0309(16) 0.818(3) 0.070(5) Uani 1 1 d . . .
N2 N 0.6854(7) 0.0621(14) 0.808(2) 0.066(5) Uani 1 1 d . . .
N3 N 0.7365(6) 0.3755(12) 0.928(3) 0.061(4) Uani 1 1 d . . .
N4 N 0.6961(7) 0.4555(13) 0.965(2) 0.061(4) Uani 1 1 d . . .
N5 N 0.5359(6) 0.3791(14) 0.878(2) 0.063(4) Uani 1 1 d . . .
N6 N 0.5176(6) 0.2726(13) 0.864(3) 0.066(4) 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'
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 N6 177.4(7) . . ?
N1 Au1 Cl2 90.3(6) . . ?
N6 Au1 Cl2 89.8(6) . . ?
N1 Au1 Cl1 89.5(6) . . ?
N6 Au1 Cl1 90.6(6) . . ?
Cl2 Au1 Cl1 176.2(2) . . ?
N3 Au2 N2 178.5(8) . . ?
N3 Au2 Au3 61.2(4) . . ?
N2 Au2 Au3 118.1(5) . . ?
N4 Au3 N5 178.4(7) . . ?
N4 Au3 Au2 60.8(5) . . ?
N5 Au3 Au2 118.1(4) . . ?
N2 C2 C3 106.5(19) . . ?
N2 C2 C1 123(2) . . ?
C3 C2 C1 131(2) . . ?
C2 C3 C4 108(2) . . ?
N1 C4 C3 105(2) . . ?
N1 C4 C5 123(2) . . ?
C3 C4 C5 132(2) . . ?
C8 C7 N6 106.7(17) . . ?
C8 C7 C6 133(2) . . ?
N6 C7 C6 120(2) . . ?
C7 C8 C9 109.6(18) . . ?
N5 C9 C8 105.1(18) . . ?
N5 C9 C10 120.7(18) . . ?
C8 C9 C10 133.9(19) . . ?
N4 C12 C13 108(2) . . ?
N4 C12 C11 122(2) . . ?
C13 C12 C11 130(2) . . ?
C14 C13 C12 107(2) . . ?
C14 C13 Cl3 125(2) . . ?
C12 C13 Cl3 128(2) . . ?
N3 C14 C13 109(2) . . ?
N3 C14 C15 121(2) . . ?
C13 C14 C15 130(2) . . ?
N2 N1 C4 110.5(19) . . ?
N2 N1 Au1 119.2(14) . . ?
C4 N1 Au1 129.5(16) . . ?
N1 N2 C2 110.4(17) . . ?
N1 N2 Au2 122.9(14) . . ?
C2 N2 Au2 126.4(15) . . ?
C14 N3 N4 108.0(17) . . ?
C14 N3 Au2 133.2(15) . . ?
N4 N3 Au2 118.2(11) . . ?
C12 N4 N3 108.1(16) . . ?
C12 N4 Au3 132.5(15) . . ?
N3 N4 Au3 119.4(11) . . ?
N6 N5 C9 108.6(15) . . ?
N6 N5 Au3 123.1(11) . . ?
C9 N5 Au3 128.1(14) . . ?
N5 N6 C7 109.9(15) . . ?
N5 N6 Au1 118.5(11) . . ?
C7 N6 Au1 130.7(14) . . ?
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 1.956(18) . ?
Au1 N6 2.017(15) . ?
Au1 Cl2 2.261(6) . ?
Au1 Cl1 2.265(6) . ?
Au2 N3 1.997(15) . ?
Au2 N2 2.008(17) . ?
Au2 Au3 3.3123(11) . ?
Au3 N4 1.993(16) . ?
Au3 N5 1.999(14) . ?
C1 C2 1.48(3) . ?
C2 N2 1.36(3) . ?
C2 C3 1.42(3) . ?
C3 C4 1.42(4) . ?
C4 N1 1.40(3) . ?
C4 C5 1.45(3) . ?
C6 C7 1.50(3) . ?
C7 C8 1.33(3) . ?
C7 N6 1.35(2) . ?
C8 C9 1.40(3) . ?
C9 N5 1.36(2) . ?
C9 C10 1.50(3) . ?
C11 C12 1.50(3) . ?
C12 N4 1.34(3) . ?
C12 C13 1.38(3) . ?
C13 C14 1.36(3) . ?
C13 Cl3 1.65(3) . ?
C14 N3 1.32(3) . ?
C14 C15 1.53(3) . ?
N1 N2 1.33(2) . ?
N3 N4 1.38(2) . ?
N5 N6 1.34(2) . ?
