#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517626.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_1517626
loop_
_publ_author_name
'Jeffrey S. Ovens'
'Kimberley N. Truong'
'Daniel B. Leznoff'
_publ_section_title
;
 Targeting [AuCl2(CN)2]- units as halophilic building blocks in
 coordination polymers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              127
_journal_page_last               135
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C17 H15 Au1 Cl3 Cu1 N5 O4'
_chemical_formula_sum            'C17 H15 Au Cl3 Cu N5 O4'
_chemical_formula_weight         720.21
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7786(18)
_cell_length_b                   6.9551(6)
_cell_length_c                   14.5185(13)
_cell_measurement_reflns_used    3824
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.34
_cell_volume                     2199.2(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.059
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13336
_diffrn_reflns_theta_full        26.299
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    8.030
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.06
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1889
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0089242
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.02P)² + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0805
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0385
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1492
_reflns_number_total             2416
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2013-403-127-135-5.cif
_cod_data_source_block           Cu_terpy_ClO4_Au3Cl-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C17 H15 Au1 Cl3 Cu1 N5 O4'
_cod_database_code               1517626
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Au1 Au 0.42557(2) 0.7500 0.49029(3) 0.0465 1.0000 Uani S T . .
Cu1 Cu 0.19563(6) 0.7500 0.53113(9) 0.0408 1.0000 Uani S T . .
Cl1 Cl 0.42593(16) 0.7500 0.3339(2) 0.0756 1.0000 Uani S T . .
Cl2 Cl 0.42360(17) 0.7500 0.6474(2) 0.0838 1.0000 Uani S T . .
Cl3 Cl 0.17521(16) 1.2500 0.5652(3) 0.0636 1.0000 Uani DS TU . .
O1 O 0.2180(7) 1.2500 0.6379(10) 0.1363 0.565(13) Uani DS TU P 1
O2 O 0.1154(5) 1.2500 0.6010(11) 0.1136 0.565(13) Uani DS TU P 1
O3 O 0.1838(5) 1.0891(10) 0.5109(4) 0.1074 0.565(13) Uani D U P 1
O11 O 0.1355(8) 1.2500 0.4889(10) 0.1052 0.435(13) Uani DS TU P 2
O12 O 0.1413(8) 1.2500 0.6458(9) 0.1183 0.435(13) Uani DS TU P 2
O13 O 0.2126(3) 1.0883(10) 0.5624(8) 0.0830 0.435(13) Uani D U P 2
N1 N 0.5691(6) 0.7500 0.4947(8) 0.0789 1.0000 Uani S T . .
N2 N 0.2819(5) 0.7500 0.4969(6) 0.0544 1.0000 Uani S T . .
N3 N 0.1574(5) 0.7500 0.4033(6) 0.0441 1.0000 Uani S T . .
N4 N 0.1116(5) 0.7500 0.5651(7) 0.0438 1.0000 Uani S T . .
N5 N 0.2045(5) 0.7500 0.6698(6) 0.0435 1.0000 Uani S T . .
C1 C 0.5173(7) 0.7500 0.4917(8) 0.0530 1.0000 Uani S T . .
C2 C 0.3335(7) 0.7500 0.4911(8) 0.0523 1.0000 Uani S T . .
C3 C 0.2564(8) 0.750000(8) 0.7179(9) 0.0752 1.0000 Uani S T . .
C4 C 0.2563(7) 0.750000(8) 0.8142(10) 0.0717 1.0000 Uani S T . .
C5 C 0.2020(9) 0.750000(8) 0.8580(10) 0.0764 1.0000 Uani S T . .
C6 C 0.1470(7) 0.750000(8) 0.8102(9) 0.0655 1.0000 Uani S T . .
C7 C 0.1505(6) 0.7500 0.7146(9) 0.0469 1.0000 Uani S T . .
C8 C 0.0980(7) 0.7500 0.6549(10) 0.0539 1.0000 Uani S T . .
C9 C 0.0359(8) 0.750000(11) 0.6796(12) 0.0809 1.0000 Uani S T . .
C10 C -0.0071(8) 0.750000(11) 0.6128(14) 0.0926 1.0000 Uani S T . .
C11 C 0.0075(7) 0.750000(11) 0.5217(12) 0.0743 1.0000 Uani S T . .
C12 C 0.0688(6) 0.7500 0.4980(10) 0.0548 1.0000 Uani S T . .
C13 C 0.0955(7) 0.7500 0.4055(9) 0.0518 1.0000 Uani S T . .
C14 C 0.0626(7) 0.750000(11) 0.3253(11) 0.0748 1.0000 Uani S T . .
C15 C 0.0930(9) 0.750000(8) 0.2405(10) 0.0800 1.0000 Uani S T . .
C16 C 0.1553(9) 0.750000(8) 0.2393(9) 0.0794 1.0000 Uani S T . .
C17 C 0.1867(6) 0.750000(8) 0.3245(9) 0.0611 1.0000 Uani S T . .
H31 H 0.2943 0.7500 0.6856 0.163(19) 1.0000 Uiso RS . . .
H41 H 0.2936 0.7500 0.8479 0.167(19) 1.0000 Uiso RS . . .
H51 H 0.2014 0.7500 0.9234 0.178(19) 1.0000 Uiso RS . . .
H61 H 0.1085 0.7500 0.8411 0.170(19) 1.0000 Uiso RS . . .
H91 H 0.0252 0.7500 0.7430 0.165(19) 1.0000 Uiso R . . .
H101 H -0.0491 0.7500 0.6304 0.192(19) 1.0000 Uiso R . . .
H111 H -0.0231 0.7500 0.4750 0.170(19) 1.0000 Uiso R . . .
H141 H 0.0190 0.7500 0.3284 0.170(19) 1.0000 Uiso R . . .
H151 H 0.0702 0.7500 0.1848 0.184(19) 1.0000 Uiso RS . . .
H161 H 0.1767 0.7500 0.1823 0.175(19) 1.0000 Uiso RS . . .
H171 H 0.2303 0.7500 0.3250 0.152(19) 1.0000 Uiso RS . . .
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
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'
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
_geom_angle_publ_flag
Cl1 . Au1 Cl2 179.12(13) yes
Cl1 . Au1 C1 90.4(3) yes
Cl2 . Au1 C1 90.5(3) yes
Cl1 . Au1 C2 90.5(3) yes
Cl2 . Au1 C2 88.6(3) yes
C1 . Au1 C2 179.1(4) yes
O3 5_565 Cu1 O3 161.2(5) yes
O3 5_565 Cu1 N2 94.1(2) yes
O3 . Cu1 N2 94.1(2) yes
O3 5_565 Cu1 N3 81.0(2) yes
O3 . Cu1 N3 81.0(2) yes
N2 . Cu1 N3 99.4(4) yes
O3 5_565 Cu1 N4 85.9(2) yes
O3 . Cu1 N4 85.9(2) yes
N2 . Cu1 N4 179.7(4) yes
N3 . Cu1 N4 80.9(4) yes
O3 5_565 Cu1 N5 97.61(18) yes
O3 . Cu1 N5 97.61(18) yes
N2 . Cu1 N5 99.4(4) yes
N3 . Cu1 N5 161.3(4) yes
N4 . Cu1 N5 80.4(4) yes
O3 5_565 Cu1 C7 94.48(16) yes
O3 . Cu1 C7 94.48(16) yes
N2 . Cu1 C7 125.1(4) yes
N3 . Cu1 C7 135.6(4) yes
N4 . Cu1 C7 54.7(4) yes
O3 5_565 Cu1 C8 89.85(19) yes
O3 . Cu1 C8 89.85(19) yes
N2 . Cu1 C8 154.6(4) yes
N3 . Cu1 C8 106.0(4) yes
N4 . Cu1 C8 25.1(4) yes
O3 5_565 Cu1 C12 82.7(2) yes
O3 . Cu1 C12 82.7(2) yes
N2 . Cu1 C12 155.3(4) yes
N3 . Cu1 C12 55.9(4) yes
N4 . Cu1 C12 25.0(4) yes
O3 5_565 Cu1 C13 80.7(2) yes
O3 . Cu1 C13 80.7(2) yes
N2 . Cu1 C13 125.3(4) yes
N3 . Cu1 C13 25.9(4) yes
N4 . Cu1 C13 55.0(4) yes
N5 . Cu1 C7 25.7(4) yes
N5 . Cu1 C8 55.3(4) yes
C7 . Cu1 C8 29.5(4) yes
N5 . Cu1 C12 105.3(4) yes
C7 . Cu1 C12 79.6(4) yes
C8 . Cu1 C12 50.1(4) yes
N5 . Cu1 C13 135.4(4) yes
C7 . Cu1 C13 109.6(4) yes
C8 . Cu1 C13 80.1(4) yes
C12 . Cu1 C13 30.0(4) yes
O3 5_575 Cl3 O1 109.73(2) yes
O3 5_575 Cl3 O2 109.74(2) yes
O1 . Cl3 O2 109.73(2) yes
O3 5_575 Cl3 O3 108.14(7) yes
O1 . Cl3 O3 109.73(2) yes
O2 . Cl3 O3 109.74(2) yes
Cu1 . O3 Cl3 138.0(2) yes
Cu1 . O13 Cl3 134.6(2) yes
Cu1 . N2 C2 169.5(10) yes
Cu1 . N3 C13 112.8(8) yes
Cu1 . N3 C17 126.7(10) yes
C13 . N3 C17 120.6(11) yes
Cu1 . N4 C8 117.9(9) yes
Cu1 . N4 C12 118.7(9) yes
C8 . N4 C12 123.4(12) yes
Cu1 . N5 C3 127.2(9) yes
Cu1 . N5 C7 113.5(8) yes
C3 . N5 C7 119.3(11) yes
Au1 . C1 N1 178.4(12) yes
Au1 . C2 N2 176.1(11) yes
N5 . C3 C4 121.6(14) yes
N5 . C3 H31 118.7 no
C4 . C3 H31 119.7 no
C3 . C4 C5 118.4(14) yes
C3 . C4 H41 121.0 no
C5 . C4 H41 120.6 no
C4 . C5 C6 121.6(14) yes
C4 . C5 H51 119.2 no
C6 . C5 H51 119.2 no
C5 . C6 C7 116.9(13) yes
C5 . C6 H61 121.8 no
C7 . C6 H61 121.3 no
C6 . C7 N5 122.1(13) yes
C6 . C7 Cu1 162.9(11) yes
N5 . C7 Cu1 40.8(6) yes
C6 . C7 C8 124.0(13) yes
N5 . C7 C8 113.9(11) yes
Cu1 . C7 C8 73.1(7) yes
C7 . C8 N4 114.3(12) yes
C7 . C8 Cu1 77.4(8) yes
N4 . C8 Cu1 37.0(6) yes
C7 . C8 C9 128.0(14) yes
N4 . C8 C9 117.7(13) yes
Cu1 . C8 C9 154.6(11) yes
C8 . C9 C10 119.1(15) yes
C8 . C9 H91 119.1 no
C10 . C9 H91 121.8 no
C9 . C10 C11 122.5(16) yes
C9 . C10 H101 118.3 no
C11 . C10 H101 119.2 no
C10 . C11 C12 117.9(15) yes
C10 . C11 H111 122.0 no
C12 . C11 H111 120.1 no
C11 . C12 N4 119.3(14) yes
C11 . C12 Cu1 155.7(11) yes
N4 . C12 Cu1 36.3(6) yes
C11 . C12 C13 127.9(14) yes
N4 . C12 C13 112.8(12) yes
Cu1 . C12 C13 76.5(8) yes
C12 . C13 N3 114.8(11) yes
C12 . C13 Cu1 73.5(7) yes
N3 . C13 Cu1 41.3(5) yes
C12 . C13 C14 125.0(15) yes
N3 . C13 C14 120.2(14) yes
Cu1 . C13 C14 161.5(13) yes
C13 . C14 C15 120.1(16) yes
C13 . C14 H141 118.8 no
C15 . C14 H141 121.1 no
C14 . C15 C16 119.0(15) yes
C14 . C15 H151 120.1 no
C16 . C15 H151 120.9 no
C15 . C16 C17 118.2(14) yes
C15 . C16 H161 120.1 no
C17 . C16 H161 121.7 no
C16 . C17 N3 121.9(14) yes
C16 . C17 H171 119.3 no
N3 . C17 H171 118.7 no
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 Cl1 . 2.271(3) yes
Au1 Cl2 . 2.282(3) yes
Au1 C1 . 1.997(15) yes
Au1 C2 . 2.004(14) yes
Cu1 O3 5_565 2.390(6) yes
Cu1 O3 . 2.390(6) yes
Cu1 N2 . 1.944(12) yes
Cu1 N3 . 2.035(9) yes
Cu1 N4 . 1.895(10) yes
Cu1 N5 . 2.022(9) yes
Cu1 C7 . 2.839(12) yes
Cu1 C8 . 2.784(14) yes
Cu1 C12 . 2.804(13) yes
Cu1 C13 . 2.842(13) yes
Cl3 O3 5_575 1.382(8) yes
Cl3 O1 . 1.407(10) yes
Cl3 O2 . 1.401(9) yes
Cl3 O3 . 1.382(8) yes
N1 C1 . 1.129(16) yes
N2 C2 . 1.127(17) yes
N3 C13 . 1.348(15) yes
N3 C17 . 1.309(14) yes
N4 C8 . 1.338(16) yes
N4 C12 . 1.348(15) yes
N5 C3 . 1.329(16) yes
N5 C7 . 1.344(14) yes
C3 C4 . 1.398(18) yes
C3 H31 . 0.950 no
C4 C5 . 1.341(19) yes
C4 H41 . 0.950 no
C5 C6 . 1.39(2) yes
C5 H51 . 0.950 no
C6 C7 . 1.390(17) yes
C6 H61 . 0.950 no
C7 C8 . 1.434(18) yes
C8 C9 . 1.398(19) yes
C9 C10 . 1.35(2) yes
C9 H91 . 0.950 no
C10 C11 . 1.360(19) yes
C10 H101 . 0.950 no
C11 C12 . 1.378(19) yes
C11 H111 . 0.950 no
C12 C13 . 1.463(17) yes
C13 C14 . 1.368(18) yes
C14 C15 . 1.40(2) yes
C14 H141 . 0.950 no
C15 C16 . 1.356(19) yes
C15 H151 . 0.950 no
C16 C17 . 1.413(17) yes
C16 H161 . 0.950 no
C17 H171 . 0.950 no
