#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517623.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_1517623
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         'C29 H20 Au2 Cl4 Cu1 N8 O1'
_chemical_formula_sum            'C29 H20 Au2 Cl4 Cu N8 O'
_chemical_formula_weight         1095.82
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 96.244(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2596(9)
_cell_length_b                   7.8186(3)
_cell_length_c                   17.9766(8)
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      4.47
_cell_volume                     3249.8(2)
_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  0.055
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10955
_diffrn_reflns_theta_full        25.686
_diffrn_reflns_theta_max         25.686
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    10.022
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.42
_refine_diff_density_min         -3.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0239
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.0009587
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.60P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0981
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0830
_reflns_limit_h_max              28
_reflns_limit_h_min              -28
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2281
_reflns_number_total             3078
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2013-403-127-135-2.cif
_cod_data_source_block           Cu_phen_MeOH_Au3Cl-2
_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        'C29 H20 Au2 Cl4 Cu1 N8 O1'
_cod_database_code               1517623
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,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
Au1 Au 0.75971(3) 1.12731(10) 0.35735(4) 0.0522 1.0000 Uani . .
Cu1 Cu 0.5000 0.9986(5) 0.2500 0.0623 1.0000 Uani S T
Cl1 Cl 0.7608(3) 1.2760(10) 0.2487(4) 0.1138 1.0000 Uani . .
Cl2 Cl 0.7570(3) 0.9714(13) 0.4639(4) 0.1242 1.0000 Uani . .
O1 O 0.5200(12) 1.244(4) 0.2818(15) 0.0723 0.5000 Uani . .
N1 N 0.8891(8) 1.032(3) 0.3571(11) 0.0818 1.0000 Uani . .
N2 N 0.6294(9) 1.216(3) 0.3514(11) 0.0953 1.0000 Uani . .
N3 N 0.5498(7) 0.8448(19) 0.3258(8) 0.0576 1.0000 Uani . .
N4 N 0.4472(7) 0.995(2) 0.3308(8) 0.0620 1.0000 Uani . .
C1 C 0.8438(9) 1.068(3) 0.3570(10) 0.0585 1.0000 Uani . .
C2 C 0.6766(7) 1.184(3) 0.3572(10) 0.0589 1.0000 Uani . .
C3 C 0.500000(10) 1.397(7) 0.250000(10) 0.1351 1.0000 Uani S T
C11 C 0.5236(7) 0.817(2) 0.3895(9) 0.0432 1.0000 Uani . .
C12 C 0.6004(8) 0.769(3) 0.3198(11) 0.0680 1.0000 Uani . .
C13 C 0.6255(8) 0.667(3) 0.3776(14) 0.0703 1.0000 Uani . .
C14 C 0.5999(9) 0.643(3) 0.4405(13) 0.0769 1.0000 Uani . .
C15 C 0.5455(9) 0.715(2) 0.4479(10) 0.0597 1.0000 Uani . .
C16 C 0.5150(9) 0.699(3) 0.5104(11) 0.0655 1.0000 Uani . .
C17 C 0.4639(8) 0.774(2) 0.5130(10) 0.0585 1.0000 Uani . .
C18 C 0.4375(8) 0.878(2) 0.4546(10) 0.0545 1.0000 Uani . .
C19 C 0.3839(8) 0.959(3) 0.4537(10) 0.0592 1.0000 Uani . .
C20 C 0.3637(9) 1.059(3) 0.3926(13) 0.0767 1.0000 Uani . .
C21 C 0.3969(7) 1.073(3) 0.3320(10) 0.0593 1.0000 Uani . .
C22 C 0.4671(9) 0.898(2) 0.3909(9) 0.0567 1.0000 Uani . .
H11 H 0.5480 1.2534 0.3242 0.050(13) 0.5000 Uiso R .
H31 H 0.5185 1.4885 0.2779 0.072(13) 0.5000 Uiso R .
H32 H 0.5083 1.4041 0.1995 0.072(13) 0.5000 Uiso R .
H33 H 0.4594 1.4041 0.2517 0.072(13) 0.5000 Uiso R .
H121 H 0.6176 0.7777 0.2756 0.034(13) 1.0000 Uiso R .
H131 H 0.6619 0.6196 0.3741 0.035(13) 1.0000 Uiso R .
H141 H 0.6178 0.5759 0.4790 0.045(13) 1.0000 Uiso R .
H161 H 0.5309 0.6354 0.5515 0.032(13) 1.0000 Uiso R .
H171 H 0.4441 0.7568 0.5545 0.028(13) 1.0000 Uiso R .
H191 H 0.3626 0.9464 0.4943 0.026(13) 1.0000 Uiso R .
H201 H 0.3284 1.1154 0.3919 0.038(13) 1.0000 Uiso R .
H211 H 0.3830 1.1393 0.2907 0.026(13) 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'
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'
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
Cl1 7_645 Au1 Cl1 . 86.83(10) yes
Cl1 7_645 Au1 Cl2 . 91.4(3) yes
Cl1 . Au1 Cl2 . 178.1(3) yes
Cl1 7_645 Au1 C1 . 83.6(6) yes
Cl1 . Au1 C1 . 90.8(6) yes
Cl2 . Au1 C1 . 89.7(6) yes
Cl1 7_645 Au1 C2 . 96.0(6) yes
Cl1 . Au1 C2 . 89.2(6) yes
Cl2 . Au1 C2 . 90.2(6) yes
C1 . Au1 C2 . 179.6(8) yes
N3 5_655 Cu1 O1 5_655 105.5(8) yes
N3 5_655 Cu1 N4 5_655 81.8(6) yes
O1 5_655 Cu1 N4 5_655 87.0(10) yes
N3 5_655 Cu1 C22 5_655 55.8(6) yes
O1 5_655 Cu1 C22 5_655 94.9(9) yes
N4 5_655 Cu1 C22 5_655 26.0(6) yes
N3 5_655 Cu1 O1 . 145.4(8) yes
O1 5_655 Cu1 O1 . 39.9(14) yes
N4 5_655 Cu1 O1 . 94.4(10) yes
C22 5_655 Cu1 O1 . 115.8(9) yes
N3 5_655 Cu1 N3 . 109.1(8) yes
O1 5_655 Cu1 N3 . 145.4(8) yes
N4 5_655 Cu1 N3 . 97.3(6) yes
C22 5_655 Cu1 N3 . 103.9(5) yes
O1 . Cu1 N3 . 105.5(8) yes
N3 5_655 Cu1 N4 . 97.3(6) yes
O1 5_655 Cu1 N4 . 94.4(10) yes
N4 5_655 Cu1 N4 . 178.4(9) yes
C22 5_655 Cu1 N4 . 153.0(6) yes
O1 . Cu1 N4 . 87.0(10) yes
N3 5_655 Cu1 C22 . 103.9(5) yes
O1 5_655 Cu1 C22 . 115.8(9) yes
N4 5_655 Cu1 C22 . 153.0(6) yes
C22 5_655 Cu1 C22 . 147.8(7) yes
O1 . Cu1 C22 . 94.9(9) yes
N3 . Cu1 N4 . 81.8(6) yes
N3 . Cu1 C22 . 55.8(6) yes
N4 . Cu1 C22 . 26.0(6) yes
Au1 . Cl1 Au1 7_655 153.3(4) yes
Au1 . Cl1 Cl1 7_645 57.98(16) yes
Au1 7_655 Cl1 Cl1 7_645 144.1(4) yes
Au1 . Cl1 Cl1 7_655 118.9(4) yes
Au1 7_655 Cl1 Cl1 7_655 35.19(11) yes
Cl1 7_645 Cl1 Cl1 7_655 165.1(4) yes
Au1 . Cl2 Cl2 4_666 143.3(5) yes
O1 5_655 O1 Cu1 . 70.1(7) yes
O1 5_655 O1 C3 . 59.7(16) yes
Cu1 . O1 C3 . 130(2) yes
O1 5_655 O1 H11 . 175.3 no
Cu1 . O1 H11 . 114.2 no
C3 . O1 H11 . 115.9 no
Cu1 . N3 C11 . 112.1(12) yes
Cu1 . N3 C12 . 129.8(13) yes
C11 . N3 C12 . 118.1(16) yes
Cu1 . N4 C21 . 128.3(13) yes
Cu1 . N4 C22 . 113.7(13) yes
C21 . N4 C22 . 118.0(16) yes
Au1 . C1 N1 . 178(2) yes
Au1 . C2 N2 . 174.7(17) yes
H32 5_655 C3 H33 5_655 109.5 no
H32 5_655 C3 H31 5_655 109.5 no
H33 5_655 C3 H31 5_655 109.5 no
H32 5_655 C3 O1 . 75.4 no
H33 5_655 C3 O1 . 76.9 no
H31 5_655 C3 O1 . 169.1 no
H32 5_655 C3 O1 5_655 110.6 no
H33 5_655 C3 O1 5_655 109.1 no
H31 5_655 C3 O1 5_655 108.7 no
O1 . C3 O1 5_655 61(3) yes
H32 5_655 C3 H31 . 65.1 no
H33 5_655 C3 H31 . 65.1 no
H31 5_655 C3 H31 . 82.2 no
O1 . C3 H31 . 108.7 no
O1 5_655 C3 H31 . 169.1 no
H32 5_655 C3 H32 . 173.3 no
H33 5_655 C3 H32 . 70.1 no
H31 5_655 C3 H32 . 65.1 no
O1 . C3 H32 . 110.6 no
O1 5_655 C3 H32 . 75.4 no
H32 5_655 C3 H33 . 70.1 no
H33 5_655 C3 H33 . 173.3 no
H31 5_655 C3 H33 . 65.1 no
O1 . C3 H33 . 109.1 no
O1 5_655 C3 H33 . 76.9 no
H31 . C3 H32 . 109.5 no
H31 . C3 H33 . 109.5 no
H32 . C3 H33 . 109.5 no
N3 . C11 C15 . 124.8(16) yes
N3 . C11 C22 . 115.2(15) yes
C15 . C11 C22 . 120.0(15) yes
N3 . C12 C13 . 119.9(18) yes
N3 . C12 H121 . 119.9 no
C13 . C12 H121 . 120.0 no
C12 . C13 C14 . 121.3(18) yes
C12 . C13 H131 . 119.3 no
C14 . C13 H131 . 119.3 no
C13 . C14 C15 . 120.8(19) yes
C13 . C14 H141 . 119.9 no
C15 . C14 H141 . 119.3 no
C14 . C15 C11 . 114.9(17) yes
C14 . C15 C16 . 125.8(19) yes
C11 . C15 C16 . 119.1(19) yes
C15 . C16 C17 . 121.6(19) yes
C15 . C16 H161 . 119.3 no
C17 . C16 H161 . 119.1 no
C16 . C17 C18 . 123.0(17) yes
C16 . C17 H171 . 119.1 no
C18 . C17 H171 . 117.9 no
C17 . C18 C19 . 125.8(16) yes
C17 . C18 C22 . 117.2(17) yes
C19 . C18 C22 . 117.0(17) yes
C18 . C19 C20 . 119.4(17) yes
C18 . C19 H191 . 119.4 no
C20 . C19 H191 . 121.3 no
C19 . C20 C21 . 119.3(19) yes
C19 . C20 H201 . 119.9 no
C21 . C20 H201 . 120.8 no
C20 . C21 N4 . 122.6(18) yes
C20 . C21 H211 . 119.2 no
N4 . C21 H211 . 118.2 no
C11 . C22 C18 . 119.0(16) yes
C11 . C22 N4 . 117.2(15) yes
C18 . C22 N4 . 123.7(18) yes
C11 . C22 Cu1 . 77.0(9) yes
C18 . C22 Cu1 . 164.0(14) yes
N4 . C22 Cu1 . 40.3(8) 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 Cl1 7_645 3.348(6) yes
Au1 Cl1 . 2.276(6) yes
Au1 Cl2 . 2.277(6) yes
Au1 C1 . 2.01(2) yes
Au1 C2 . 1.984(16) yes
Cu1 N3 5_655 2.074(16) yes
Cu1 O1 5_655 2.04(3) yes
Cu1 N4 5_655 2.001(15) yes
Cu1 C22 5_655 2.836(16) yes
Cu1 O1 . 2.04(3) yes
Cu1 N3 . 2.074(16) yes
Cu1 N4 . 2.001(15) yes
Cu1 C22 . 2.836(16) yes
Cl1 Cl1 7_645 3.9425(16) yes
Cl1 Cl1 7_655 3.9425(16) yes
Cl2 Cl2 4_666 3.724(18) yes
O1 O1 5_655 1.39(5) yes
O1 C3 . 1.38(5) yes
O1 H11 . 0.950 no
N1 C1 . 1.09(2) yes
N2 C2 . 1.12(2) yes
N3 C11 . 1.37(2) yes
N3 C12 . 1.33(2) yes
N4 C21 . 1.32(2) yes
N4 C22 . 1.36(2) yes
C3 H32 5_655 0.950 no
C3 H33 5_655 0.950 no
C3 H31 5_655 0.950 no
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C3 H33 . 0.950 no
C11 C15 . 1.37(2) yes
C11 C22 . 1.46(3) yes
C12 C13 . 1.38(3) yes
C12 H121 . 0.931 no
C13 C14 . 1.35(3) yes
C13 H131 . 0.933 no
C14 C15 . 1.40(3) yes
C14 H141 . 0.931 no
C15 C16 . 1.40(3) yes
C16 C17 . 1.33(3) yes
C16 H161 . 0.934 no
C17 C18 . 1.41(3) yes
C17 H171 . 0.930 no
C18 C19 . 1.40(3) yes
C18 C22 . 1.41(2) yes
C19 C20 . 1.39(3) yes
C19 H191 . 0.932 no
C20 C21 . 1.41(3) yes
C20 H201 . 0.930 no
C21 H211 . 0.934 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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 N2 . 140 0.95 1.92 2.72(3) yes
C17 H171 N2 2_676 162 0.93 2.54 3.44(3) yes
