#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015981.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_7015981
loop_
_publ_author_name
'Geisheimer, Andrew R.'
'Huang, Wen'
'Pacradouni, Vighen'
'Sabok-Sayr, Seyed Ahmad'
'Sonier, Jeff E.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Magnetic properties of isostructural M(H(2)O)(4)[Au(CN)(4)](2)-based
 coordination polymers (M = Mn, Co, Ni, Cu, Zn) by SQUID and \mSR
 studies.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7505
_journal_page_last               7516
_journal_paper_doi               10.1039/c0dt01546f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C8 H16 Au2 Cu1 N8 O8'
_chemical_formula_sum            'C8 H16 Au2 Cu N8 O8'
_chemical_formula_weight         809.74
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                98.2940(10)
_cell_angle_beta                 94.5860(10)
_cell_angle_gamma                101.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4798(2)
_cell_length_b                   12.4272(3)
_cell_length_c                   13.6182(3)
_cell_measurement_reflns_used    48507
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.281
_cell_measurement_theta_min      2.083
_cell_volume                     1058.13(5)
_computing_cell_refinement
;
Bruker SMART
;
_computing_data_collection
;
Bruker SMART
;
_computing_data_reduction
;
Bruker SAINT
;
_computing_structure_refinement
;
Crystals
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area Detector'
_diffrn_measurement_method       ωφ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48507
_diffrn_reflns_theta_full        27.168
_diffrn_reflns_theta_max         45.281
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    14.875
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.3885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_description       chunk
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.85
_refine_diff_density_min         -4.63
_refine_ls_extinction_coef       none
_refine_ls_goodness_of_fit_ref   0.9517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         11745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000851
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.00P)² + 0.00P]
,where P=p(6)*max(Fo²,0) + (1-p(6))Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0429
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12155
_reflns_number_total             15657
_reflns_threshold_expression     I>2.5σ(I
_cod_data_source_file            c0dt01546f.txt
_cod_data_source_block           {[Cu(H2O)4][Au(CN)4]2(H2O)4}
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C8 H16 Au2 Cu1 N8 O8'
_cod_database_code               7015981
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au -0.256161(17) 0.760084(9) 0.246177(8) 0.0106 1.0000 Uani . . . . . .
Au2 Au -0.5000 1.0000 0.5000 0.0135 1.0000 Uani S . . . . .
Au3 Au 0.0000 0.5000 0.0000 0.0118 1.0000 Uani S . . . . .
Cu1 Cu 0.0000 0.5000 0.5000 0.0109 1.0000 Uani S . . . . .
Cu2 Cu -0.5000 1.0000 0.0000 0.0108 1.0000 Uani S . . . . .
O1 O -0.0951(4) 0.7978(2) 0.6399(2) 0.0239 1.0000 Uani . . . . . .
O2 O -0.4402(4) 0.6331(2) 0.6477(2) 0.0246 1.0000 Uani . . . . . .
O3 O -0.0721(4) 0.8501(2) 0.8515(2) 0.0237 1.0000 Uani . . . . . .
O4 O -0.4142(4) 0.6813(2) 0.8577(2) 0.0265 1.0000 Uani . . . . . .
O11 O 0.1121(4) 0.62974(18) 0.60787(17) 0.0160 1.0000 Uani . . . . . .
O12 O -0.2737(4) 0.46608(18) 0.55667(18) 0.0179 1.0000 Uani . . . . . .
O21 O -0.3583(4) 1.15365(19) 0.11584(18) 0.0191 1.0000 Uani . . . . . .
O22 O -0.7741(4) 0.97763(19) 0.05758(18) 0.0203 1.0000 Uani . . . . . .
N11 N -0.1325(5) 0.6145(2) 0.4030(2) 0.0201 1.0000 Uani . . . . . .
N12 N -0.5396(5) 0.5470(3) 0.1135(2) 0.0257 1.0000 Uani . . . . . .
N13 N -0.3930(4) 0.9047(2) 0.0915(2) 0.0168 1.0000 Uani . . . . . .
N14 N 0.0283(5) 0.9708(3) 0.3801(2) 0.0264 1.0000 Uani . . . . . .
N21 N -0.6093(6) 0.7515(3) 0.3936(3) 0.0293 1.0000 Uani . . . . . .
N22 N -0.5599(6) 0.9090(3) 0.7005(3) 0.0324 1.0000 Uani . . . . . .
N31 N 0.0783(6) 0.7537(3) 0.0901(3) 0.0273 1.0000 Uani . . . . . .
N32 N -0.0610(6) 0.4275(3) 0.2084(2) 0.0280 1.0000 Uani . . . . . .
C11 C -0.1765(5) 0.6676(2) 0.3457(2) 0.0157 1.0000 Uani . . . . . .
C12 C -0.4365(5) 0.6246(3) 0.1617(2) 0.0179 1.0000 Uani . . . . . .
C13 C -0.3410(5) 0.8522(2) 0.1477(2) 0.0152 1.0000 Uani . . . . . .
C14 C -0.0745(5) 0.8939(2) 0.3309(2) 0.0173 1.0000 Uani . . . . . .
C21 C -0.5688(6) 0.8426(3) 0.4309(3) 0.0206 1.0000 Uani . . . . . .
C22 C -0.5385(6) 0.9442(3) 0.6284(3) 0.0214 1.0000 Uani . . . . . .
C31 C 0.0470(5) 0.6608(3) 0.0579(2) 0.0185 1.0000 Uani . . . . . .
C32 C -0.0404(6) 0.4557(3) 0.1328(3) 0.0193 1.0000 Uani . . . . . .
H11 H -0.0907 0.8029 0.7074 0.097(7) 1.0000 Uiso R . . . . .
H12 H -0.0753 0.8672 0.6233 0.097(7) 1.0000 Uiso R . . . . .
H21 H -0.5729 0.6447 0.6330 0.097(7) 1.0000 Uiso R . . . . .
H22 H -0.3433 0.6949 0.6420 0.097(7) 1.0000 Uiso R . . . . .
H31 H 0.0605 0.8374 0.8636 0.095(7) 1.0000 Uiso R . . . . .
H32 H -0.1693 0.7878 0.8557 0.095(7) 1.0000 Uiso R . . . . .
H41 H -0.4277 0.6125 0.8751 0.101(7) 1.0000 Uiso R . . . . .
H42 H -0.4210 0.6753 0.7900 0.101(7) 1.0000 Uiso R . . . . .
H111 H 0.0373 0.6837 0.6013 0.087(7) 1.0000 Uiso R . . . . .
H112 H 0.0977 0.6079 0.6683 0.087(7) 1.0000 Uiso R . . . . .
H121 H -0.2966 0.5249 0.5995 0.090(7) 1.0000 Uiso R . . . . .
H122 H -0.2859 0.4054 0.5877 0.090(7) 1.0000 Uiso R . . . . .
H211 H -0.4302 1.2080 0.1061 0.092(7) 1.0000 Uiso R . . . . .
H212 H -0.3740 1.1359 0.1777 0.092(7) 1.0000 Uiso R . . . . .
H221 H -0.7876 1.0376 0.1016 0.093(7) 1.0000 Uiso R . . . . .
H222 H -0.7984 0.9158 0.0870 0.093(7) 1.0000 Uiso R . . . . .
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'
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'
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'
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'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 . Au1 . C12 . 90.10(12) yes
C11 . Au1 . C13 . 178.93(12) yes
C12 . Au1 . C13 . 89.63(12) yes
C11 . Au1 . C14 . 89.34(12) yes
C12 . Au1 . C14 . 179.35(11) yes
C13 . Au1 . C14 . 90.94(12) yes
C11 . Au1 . N21 . 74.51(11) yes
C12 . Au1 . N21 . 87.98(11) yes
C13 . Au1 . N21 . 104.44(11) yes
C14 . Au1 . N21 . 92.17(11) yes
C11 . Au1 . N31 . 105.32(11) yes
C12 . Au1 . N31 . 88.14(11) yes
C13 . Au1 . N31 . 75.71(11) yes
C14 . Au1 . N31 . 91.70(11) yes
N21 . Au1 . N31 . 176.12(8) yes
C21 2_476 Au2 . C22 2_476 88.38(14) yes
C21 2_476 Au2 . C21 . 179.994 yes
C22 2_476 Au2 . C21 . 91.62(14) yes
C21 2_476 Au2 . C22 . 91.62(14) yes
C22 2_476 Au2 . C22 . 179.994 yes
C21 . Au2 . C22 . 88.38(14) yes
C21 2_476 Au2 . N14 1_455 104.39(12) yes
C22 2_476 Au2 . N14 1_455 72.62(12) yes
C21 . Au2 . N14 1_455 75.61(12) yes
C22 . Au2 . N14 1_455 107.38(12) yes
C21 2_476 Au2 . N14 2_576 75.61(12) yes
C22 2_476 Au2 . N14 2_576 107.38(12) yes
C21 . Au2 . N14 2_576 104.39(12) yes
C22 . Au2 . N14 2_576 72.62(12) yes
N14 1_455 Au2 . N14 2_576 179.996 yes
C31 2_565 Au3 . C32 2_565 91.54(13) yes
C31 2_565 Au3 . C31 . 179.994 yes
C32 2_565 Au3 . C31 . 88.46(13) yes
C31 2_565 Au3 . C32 . 88.46(13) yes
C32 2_565 Au3 . C32 . 179.994 yes
C31 . Au3 . C32 . 91.54(13) yes
C31 2_565 Au3 . N12 1_655 102.60(12) yes
C32 2_565 Au3 . N12 1_655 104.89(12) yes
C31 . Au3 . N12 1_655 77.40(12) yes
C32 . Au3 . N12 1_655 75.11(12) yes
C31 2_565 Au3 . N12 2_465 77.40(12) yes
C32 2_565 Au3 . N12 2_465 75.11(12) yes
C31 . Au3 . N12 2_465 102.60(12) yes
C32 . Au3 . N12 2_465 104.89(12) yes
N12 1_655 Au3 . N12 2_465 179.996 yes
N11 2_566 Cu1 . O11 2_566 90.23(10) yes
N11 2_566 Cu1 . O12 2_566 90.66(10) yes
O11 2_566 Cu1 . O12 2_566 92.16(10) yes
N11 2_566 Cu1 . O11 . 89.77(10) yes
O11 2_566 Cu1 . O11 . 179.994 yes
O12 2_566 Cu1 . O11 . 87.84(10) yes
N11 2_566 Cu1 . O12 . 89.34(10) yes
O11 2_566 Cu1 . O12 . 87.84(10) yes
O12 2_566 Cu1 . O12 . 179.994 yes
O11 . Cu1 . O12 . 92.16(10) yes
N11 2_566 Cu1 . N11 . 179.995 yes
O11 2_566 Cu1 . N11 . 89.77(10) yes
O12 2_566 Cu1 . N11 . 89.34(10) yes
O11 . Cu1 . N11 . 90.23(10) yes
O12 . Cu1 . N11 . 90.66(10) yes
O21 2_475 Cu2 . N13 2_475 89.48(10) yes
O21 2_475 Cu2 . O22 2_475 92.61(10) yes
N13 2_475 Cu2 . O22 2_475 89.67(10) yes
O21 2_475 Cu2 . O21 . 179.995 yes
N13 2_475 Cu2 . O21 . 90.52(10) yes
O22 2_475 Cu2 . O21 . 87.39(10) yes
O21 2_475 Cu2 . O22 . 87.39(10) yes
N13 2_475 Cu2 . O22 . 90.33(10) yes
O22 2_475 Cu2 . O22 . 179.994 yes
O21 . Cu2 . O22 . 92.61(10) yes
O21 2_475 Cu2 . N13 . 90.52(10) yes
N13 2_475 Cu2 . N13 . 179.994 yes
O22 2_475 Cu2 . N13 . 90.33(10) yes
O21 . Cu2 . N13 . 89.48(10) yes
O22 . Cu2 . N13 . 89.67(10) yes
H11 . O1 . H12 . 109.5 no
H21 . O2 . H22 . 109.5 no
H31 . O3 . H32 . 109.5 no
H41 . O4 . H42 . 109.5 no
Cu1 . O11 . H111 . 109.2 no
Cu1 . O11 . H112 . 109.3 no
H111 . O11 . H112 . 109.5 no
Cu1 . O12 . H121 . 112.4 no
Cu1 . O12 . H122 . 112.6 no
H121 . O12 . H122 . 109.5 no
Cu2 . O21 . H211 . 108.4 no
Cu2 . O21 . H212 . 108.6 no
H211 . O21 . H212 . 109.5 no
Cu2 . O22 . H221 . 112.8 no
Cu2 . O22 . H222 . 112.9 no
H221 . O22 . H222 . 109.5 no
Cu1 . N11 . C11 . 169.9(3) yes
C12 . N12 . Au3 1_455 132.4(3) yes
Cu2 . N13 . C13 . 175.6(3) yes
C14 . N14 . Au2 1_655 129.0(3) yes
C21 . N21 . Au1 . 98.5(2) yes
C31 . N31 . Au1 . 101.9(2) yes
Au1 . C11 . N11 . 179.4(3) yes
Au1 . C12 . N12 . 179.9(3) yes
Au1 . C13 . N13 . 178.9(3) yes
Au1 . C14 . N14 . 179.3(3) yes
Au2 . C21 . N21 . 178.2(3) yes
Au2 . C22 . N22 . 177.9(3) yes
Au3 . C31 . N31 . 178.4(3) yes
Au3 . C32 . N32 . 178.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . C11 . 1.997(3) yes
Au1 . C12 . 1.998(3) yes
Au1 . C13 . 1.994(3) yes
Au1 . C14 . 1.989(3) yes
Au1 . N21 . 3.159(3) yes
Au1 . N31 . 3.158(3) yes
Au2 . C21 2_476 1.994(4) yes
Au2 . C22 2_476 1.988(3) yes
Au2 . C21 . 1.994(4) yes
Au2 . C22 . 1.988(3) yes
Au2 . N14 1_455 3.278(3) yes
Au2 . N14 2_576 3.278(3) yes
Au3 . C31 2_565 1.995(3) yes
Au3 . C32 2_565 1.987(3) yes
Au3 . C31 . 1.995(3) yes
Au3 . C32 . 1.987(3) yes
Au3 . N12 1_655 3.156(3) yes
Au3 . N12 2_465 3.156(3) yes
Cu1 . N11 2_566 2.312(2) yes
Cu1 . O11 2_566 1.995(2) yes
Cu1 . O12 2_566 1.986(2) yes
Cu1 . O11 . 1.995(2) yes
Cu1 . O12 . 1.986(2) yes
Cu1 . N11 . 2.312(2) yes
Cu2 . O21 2_475 2.280(2) yes
Cu2 . N13 2_475 2.010(2) yes
Cu2 . O22 2_475 1.985(2) yes
Cu2 . O21 . 2.280(2) yes
Cu2 . O22 . 1.985(2) yes
Cu2 . N13 . 2.010(2) yes
O1 . H11 . 0.910 no
O1 . H12 . 0.910 no
O2 . H21 . 0.910 no
O2 . H22 . 0.910 no
O3 . H31 . 0.910 no
O3 . H32 . 0.910 no
O4 . H41 . 0.910 no
O4 . H42 . 0.910 no
O11 . H111 . 0.910 no
O11 . H112 . 0.910 no
O12 . H121 . 0.910 no
O12 . H122 . 0.910 no
O21 . H211 . 0.910 no
O21 . H212 . 0.910 no
O22 . H221 . 0.910 no
O22 . H222 . 0.910 no
N11 . C11 . 1.145(3) yes
N12 . C12 . 1.142(4) yes
N13 . C13 . 1.146(3) yes
N14 . C14 . 1.142(4) yes
N21 . C21 . 1.143(5) yes
N22 . C22 . 1.139(4) yes
N31 . C31 . 1.148(4) yes
N32 . C32 . 1.144(4) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1 . H11 . O3 . 167 0.91 1.95 2.848(5) yes
O1 . H12 . N14 2_576 167 0.91 1.98 2.879(5) yes
O2 . H21 . O11 1_455 165 0.91 2.01 2.899(5) yes
O2 . H22 . O1 . 165 0.91 1.86 2.745(5) yes
O3 . H31 . O21 2_576 166 0.91 1.91 2.800(5) yes
O3 . H32 . O4 . 166 0.91 1.86 2.757(5) yes
O4 . H41 . N12 2_466 169 0.91 1.98 2.882(5) yes
O4 . H42 . O2 . 169 0.91 1.92 2.820(5) yes
O11 . H111 . O1 . 158 0.91 1.83 2.696(5) yes
O11 . H112 . N32 2_566 176 0.91 1.82 2.726(5) yes
O12 . H121 . O2 . 156 0.91 1.85 2.711(5) yes
O12 . H122 . N21 2_466 157 0.91 2.00 2.857(5) yes
O21 . H211 . O4 2_476 156 0.91 1.89 2.748(5) yes
O21 . H212 . N22 2_476 173 0.91 1.88 2.785(5) yes
O22 . H221 . O3 2_476 153 0.91 1.87 2.714(5) yes
O22 . H222 . N31 1_455 154 0.91 2.03 2.872(5) yes
