#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:10:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179883 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/79/7017954.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_7017954
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Truong, Kimberley N.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Structural organization and dimensionality at the hands of weak
 intermolecular Au···Au, Au···X
 and X···X (X = Cl, Br, I) interactions.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1345
_journal_page_last               1351
_journal_paper_doi               10.1039/c1dt11741f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C10 H4 Au5 I2 K5 N10 O2'
_chemical_formula_sum            'C10 H4 Au5 I2 K5 N10 O2'
_chemical_formula_weight         1730.34
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_cell_angle_alpha                99.936(1)
_cell_angle_beta                 92.457(1)
_cell_angle_gamma                111.249(1)
_cell_formula_units_Z            1
_cell_length_a                   7.3196(6)
_cell_length_b                   9.8319(8)
_cell_length_c                   11.5992(9)
_cell_measurement_reflns_used    5741
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.27
_cell_volume                     761.26(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8751
_diffrn_reflns_theta_full        25.912
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    26.743
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.765
_exptl_crystal_description       plate
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.84
_refine_diff_density_min         -2.40
_refine_ls_extinction_coef       18.7(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1557
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.0002106
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.03P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0549
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2806
_reflns_number_total             3540
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.85
_oxford_diffrn_Wilson_scale      164.81
_oxford_refine_ls_r_factor_ref   0.0391
_oxford_refine_ls_scale          0.0871(3)
_oxford_reflns_number_all        3540
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c1dt11741f.txt
_cod_data_source_block           KAu1Au3I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7017954
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Au1 Au 0.0000 0.0000 0.0000 0.0326 1.0000 Uani S
Au2 Au -0.26072(6) 0.01867(5) 0.25268(4) 0.0407 1.0000 Uani .
Au3 Au -0.5000 0.0000 0.5000 0.0417 1.0000 Uani S
Au4 Au 0.0000 0.0000 0.5000 0.0446 1.0000 Uani S
I1 I 0.27989(14) -0.00093(10) 0.14812(10) 0.0680 1.0000 Uani .
K1 K 0.0000 0.5000 0.5000 0.0432 1.0000 Uani S
K2 K -0.0085(4) 0.5855(3) 0.1561(3) 0.0483 1.0000 Uani .
K3 K 0.4536(4) 0.4548(3) 0.3043(3) 0.0483 1.0000 Uani .
O1 O 0.6994(15) 0.3605(11) -0.0005(10) 0.0724 1.0000 Uani .
N11 N 0.1475(16) 0.3453(11) 0.0954(10) 0.0499 1.0000 Uani .
N21 N -0.3293(17) -0.3192(12) 0.1903(11) 0.0549 1.0000 Uani .
N22 N -0.2238(15) 0.3487(11) 0.2863(10) 0.0504 1.0000 Uani .
N31 N -0.2631(14) 0.3280(11) 0.6342(9) 0.0443 1.0000 Uani .
N41 N -0.2494(15) -0.3300(11) 0.5116(11) 0.0522 1.0000 Uani .
C11 C 0.0893(17) 0.2191(13) 0.0594(11) 0.0410 1.0000 Uani .
C21 C -0.3010(17) -0.1926(13) 0.2162(11) 0.0433 1.0000 Uani .
C22 C -0.2306(16) 0.2300(13) 0.2773(12) 0.0439 1.0000 Uani .
C31 C -0.3452(17) 0.2114(13) 0.5860(12) 0.0428 1.0000 Uani .
C41 C -0.1573(17) -0.2070(12) 0.5081(11) 0.0459 1.0000 Uani .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 2_555 Au1 Au2 2_555 78.1(3) yes
C11 2_555 Au1 I1 2_555 88.3(3) yes
Au2 2_555 Au1 I1 2_555 85.02(3) yes
C11 2_555 Au1 Au2 . 101.9(3) yes
Au2 2_555 Au1 Au2 . 179.997 yes
I1 2_555 Au1 Au2 . 94.98(3) yes
C11 2_555 Au1 I1 . 91.7(3) yes
Au2 2_555 Au1 I1 . 94.98(3) yes
I1 2_555 Au1 I1 . 179.996 yes
Au2 . Au1 I1 . 85.02(3) yes
C11 2_555 Au1 C11 . 179.994 yes
Au2 2_555 Au1 C11 . 101.9(3) yes
I1 2_555 Au1 C11 . 91.7(3) yes
Au2 . Au1 C11 . 78.1(3) yes
I1 . Au1 C11 . 88.3(3) yes
I1 1_455 Au2 Au1 . 105.86(2) yes
I1 1_455 Au2 Au3 . 77.89(2) yes
Au1 . Au2 Au3 . 173.184(14) yes
I1 1_455 Au2 Au4 . 142.08(2) yes
Au1 . Au2 Au4 . 111.276(13) yes
Au3 . Au2 Au4 . 64.405(10) yes
I1 1_455 Au2 C21 . 100.0(3) yes
Au1 . Au2 C21 . 78.4(4) yes
Au3 . Au2 C21 . 95.5(4) yes
Au4 . Au2 C21 . 80.5(4) yes
I1 1_455 Au2 C22 . 76.8(3) yes
Au1 . Au2 C22 . 99.4(4) yes
Au3 . Au2 C22 . 87.0(4) yes
Au4 . Au2 C22 . 103.9(4) yes
C21 . Au2 C22 . 175.6(5) yes
Au2 . Au3 Au2 2_456 179.997 yes
Au2 . Au3 C31 2_456 83.1(3) yes
Au2 2_456 Au3 C31 2_456 96.9(3) yes
Au2 . Au3 Au4 1_455 121.892(9) yes
Au2 2_456 Au3 Au4 1_455 58.108(9) yes
C31 2_456 Au3 Au4 1_455 80.4(3) yes
Au2 . Au3 Au4 . 58.108(9) yes
Au2 2_456 Au3 Au4 . 121.892(9) yes
C31 2_456 Au3 Au4 . 99.6(3) yes
Au4 1_455 Au3 Au4 . 179.997 yes
Au2 . Au3 C31 . 96.9(3) yes
Au2 2_456 Au3 C31 . 83.1(3) yes
C31 2_456 Au3 C31 . 179.994 yes
Au4 1_455 Au3 C31 . 99.6(3) yes
Au4 . Au3 C31 . 80.4(3) yes
Au2 2_556 Au4 Au2 . 179.997 yes
Au2 2_556 Au4 C41 2_556 97.8(3) yes
Au2 . Au4 C41 2_556 82.2(3) yes
Au2 2_556 Au4 Au3 1_655 57.487(9) yes
Au2 . Au4 Au3 1_655 122.513(9) yes
C41 2_556 Au4 Au3 1_655 77.7(3) yes
Au2 2_556 Au4 Au3 . 122.513(9) yes
Au2 . Au4 Au3 . 57.487(9) yes
C41 2_556 Au4 Au3 . 102.3(3) yes
Au3 1_655 Au4 Au3 . 179.997 yes
Au2 2_556 Au4 C41 . 82.2(3) yes
Au2 . Au4 C41 . 97.8(3) yes
C41 2_556 Au4 C41 . 179.994 yes
Au3 1_655 Au4 C41 . 102.3(3) yes
Au3 . Au4 C41 . 77.7(3) yes
Au2 1_655 I1 Au1 . 158.74(5) yes
N22 2_566 K1 N31 2_566 94.8(3) yes
N22 2_566 K1 N41 1_565 95.4(3) yes
N31 2_566 K1 N41 1_565 94.8(3) yes
N22 2_566 K1 N41 2_556 84.6(3) yes
N31 2_566 K1 N41 2_556 85.2(3) yes
N41 1_565 K1 N41 2_556 179.996 yes
N22 2_566 K1 N22 . 179.996 yes
N31 2_566 K1 N22 . 85.2(3) yes
N41 1_565 K1 N22 . 84.6(3) yes
N41 2_556 K1 N22 . 95.4(3) yes
N22 2_566 K1 N31 . 85.2(3) yes
N31 2_566 K1 N31 . 179.996 yes
N41 1_565 K1 N31 . 85.2(3) yes
N41 2_556 K1 N31 . 94.8(3) yes
N22 . K1 N31 . 94.8(3) yes
N21 1_565 K2 N31 2_566 112.3(3) yes
N21 1_565 K2 N11 2_565 71.8(3) yes
N31 2_566 K2 N11 2_565 150.0(3) yes
N21 1_565 K2 N11 . 150.9(3) yes
N31 2_566 K2 N11 . 83.7(3) yes
N11 2_565 K2 N11 . 106.9(3) yes
N21 1_565 K2 N22 . 84.8(3) yes
N31 2_566 K2 N22 . 79.8(3) yes
N11 2_565 K2 N22 . 129.8(3) yes
N11 . K2 N22 . 73.9(3) yes
N21 1_665 K3 N41 2_556 156.7(3) yes
N21 1_665 K3 N22 1_655 87.2(3) yes
N41 2_556 K3 N22 1_655 104.7(3) yes
N21 1_665 K3 N31 2_566 79.1(3) yes
N41 2_556 K3 N31 2_566 82.8(3) yes
N22 1_655 K3 N31 2_566 156.9(3) yes
N21 1_665 K3 N41 1_665 79.8(3) yes
N41 2_556 K3 N41 1_665 82.9(3) yes
N22 1_655 K3 N41 1_665 78.9(3) yes
N31 2_566 K3 N41 1_665 80.4(3) yes
N21 1_665 K3 N11 . 87.3(3) yes
N41 2_556 K3 N11 . 104.6(3) yes
N22 1_655 K3 N11 . 116.2(3) yes
N31 2_566 K3 N11 . 82.0(3) yes
N41 1_665 K3 N11 . 159.8(3) yes
K2 . N11 K3 . 95.5(3) yes
K2 . N11 K2 2_565 73.1(3) yes
K3 . N11 K2 2_565 145.3(4) yes
K2 . N11 C11 . 139.0(9) yes
K3 . N11 C11 . 114.9(9) yes
K2 2_565 N11 C11 . 92.9(9) yes
K3 1_445 N21 K2 1_545 96.6(3) yes
K3 1_445 N21 C21 . 127.2(10) yes
K2 1_545 N21 C21 . 120.4(9) yes
K1 . N22 K3 1_455 100.1(3) yes
K1 . N22 K2 . 94.2(3) yes
K3 1_455 N22 K2 . 91.3(3) yes
K1 . N22 C22 . 105.1(9) yes
K3 1_455 N22 C22 . 128.4(9) yes
K2 . N22 C22 . 130.1(10) yes
K1 . N31 K2 2_566 96.3(3) yes
K1 . N31 K3 2_566 94.2(3) yes
K2 2_566 N31 K3 2_566 98.4(3) yes
K1 . N31 C31 . 112.7(9) yes
K2 2_566 N31 C31 . 125.2(10) yes
K3 2_566 N31 C31 . 123.0(9) yes
K3 2_556 N41 K1 2_556 94.5(3) yes
K3 2_556 N41 K3 1_445 97.1(3) yes
K1 2_556 N41 K3 1_445 93.8(3) yes
K3 2_556 N41 C41 . 130.3(10) yes
K1 2_556 N41 C41 . 110.2(9) yes
K3 1_445 N41 C41 . 122.3(9) yes
Au1 . C11 N11 . 177.4(11) yes
N21 . C21 Au2 . 177.4(12) yes
Au2 . C22 N22 . 175.5(10) yes
Au3 . C31 N31 . 178.7(10) yes
N41 . C41 Au4 . 179.2(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C11 2_555 1.993(12) yes
Au1 Au2 2_555 3.5796(5) yes
Au1 I1 2_555 2.6204(8) yes
Au1 Au2 . 3.5796(5) yes
Au1 I1 . 2.6204(8) yes
Au1 C11 . 1.993(12) yes
Au2 I1 1_455 3.4518(10) yes
Au2 Au3 . 3.4220(5) yes
Au2 Au4 . 3.4454(5) yes
Au2 C21 . 1.955(12) yes
Au2 C22 . 1.976(12) yes
Au3 C31 2_456 2.020(12) yes
Au3 Au4 1_455 3.6598(3) yes
Au3 Au4 . 3.6598(3) yes
Au3 C31 . 2.020(12) yes
Au4 C41 2_556 1.963(12) yes
Au4 C41 . 1.963(12) yes
K1 N22 2_566 2.767(11) yes
K1 N31 2_566 2.792(10) yes
K1 N41 1_565 2.881(11) yes
K1 N41 2_556 2.881(11) yes
K1 N22 . 2.767(11) yes
K1 N31 . 2.792(10) yes
K2 N21 1_565 2.845(12) yes
K2 N31 2_566 2.871(11) yes
K2 N11 2_565 3.307(12) yes
K2 N11 . 2.971(10) yes
K2 N22 . 2.990(11) yes
K3 N21 1_665 2.801(10) yes
K3 N41 2_556 2.855(12) yes
K3 N22 1_655 2.908(10) yes
K3 N31 2_566 2.955(10) yes
K3 N41 1_665 3.074(11) yes
K3 N11 . 2.990(11) yes
N11 C11 . 1.148(14) yes
N21 C21 . 1.166(15) yes
N22 C22 . 1.137(14) yes
N31 C31 . 1.113(14) yes
N41 C41 . 1.160(14) yes
