#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517627.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_1517627
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         'C16 H16 Au2 Cl4 Cu1 N10'
_chemical_formula_sum            'C16 H16 Au2 Cl4 Cu N10'
_chemical_formula_weight         947.66
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 132.9070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2613(6)
_cell_length_b                   6.8059(2)
_cell_length_c                   13.9284(7)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      2.89
_cell_volume                     1337.38(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_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  0.038
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11107
_diffrn_reflns_theta_full        30.858
_diffrn_reflns_theta_max         36.304
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    12.155
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4367
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_description       needle
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.611
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.12
_refine_ls_extinction_coef       2.0(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.1924
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2790
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.0014336
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.01P)² + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0298
_refine_ls_wR_factor_gt          0.0274
_refine_ls_wR_factor_ref         0.0272
_reflns_limit_h_max              23
_reflns_limit_h_min              -32
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2851
_reflns_number_total             3373
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2013-403-127-135-6.cif
_cod_data_source_block           Cu_pyz_MeCN_Au3Cl-6
_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        'C16 H16 Au2 Cl4 Cu1 N10'
_cod_database_code               1517627
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
-x,y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-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
Au1 Au 0.300733(10) 0.5000 0.488778(12) 0.0181 1.0000 Uani S T
Cu1 Cu 0.0000 0.5000 0.0000 0.0148 1.0000 Uani S T
Cl1 Cl 0.22719(7) 0.5000 0.56602(9) 0.0242 1.0000 Uani S T
Cl2 Cl 0.37821(9) 0.5000 0.41837(11) 0.0352 1.0000 Uani S T
N1 N 0.4959(3) 0.5000 0.7789(4) 0.0496 1.0000 Uani S T
N2 N 0.1059(3) 0.5000 0.1948(3) 0.0207 1.0000 Uani S T
N3 N 0.0000 0.2046(5) 0.0000 0.0162 1.0000 Uani S T
N4 N -0.1250(3) 0.5000 0.0043(4) 0.0286 1.0000 Uani S T
N5 N 0.3040(3) 0.0000 0.2147(5) 0.0450 1.0000 Uani S T
C1 C 0.4246(3) 0.5000 0.6723(4) 0.0299 1.0000 Uani S T
C2 C 0.1754(3) 0.5000 0.3024(3) 0.0196 1.0000 Uani S T
C31 C -0.08130(19) 0.1014(4) -0.0721(2) 0.0164 1.0000 Uani . .
C41 C -0.2016(3) 0.5000 -0.0400(4) 0.0257 1.0000 Uani S T
C42 C -0.2989(4) 0.500000(7) -0.0984(5) 0.0336 1.0000 Uani S T
C51 C 0.3826(4) 0.0000 0.2752(5) 0.0349 1.0000 Uani S T
C52 C 0.4841(4) 0.000000(7) 0.3524(7) 0.0548 1.0000 Uani S T
H311 H -0.1384 0.1730 -0.1231 0.082(12) 1.0000 Uiso R .
H421 H -0.2998 0.5000 -0.0311 0.096(12) 1.0000 Uiso RS .
H422 H -0.3303 0.6140 -0.1512 0.096(12) 1.0000 Uiso R .
H521 H 0.5175 0.0000 0.4431 0.125(12) 1.0000 Uiso RS .
H522 H 0.5004 0.1287 0.3321 0.125(12) 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'
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 4_556 Au1 Cl1 4_566 161.33(3) yes
Cl1 4_556 Au1 Cl1 . 92.914(17) yes
Cl1 4_566 Au1 Cl1 . 92.914(17) yes
Cl1 4_556 Au1 Cl2 . 87.356(18) yes
Cl1 4_566 Au1 Cl2 . 87.356(18) yes
Cl1 . Au1 Cl2 . 178.26(4) yes
Cl1 4_556 Au1 C1 . 98.914(18) yes
Cl1 4_566 Au1 C1 . 98.914(18) yes
Cl1 . Au1 C1 . 88.91(14) yes
Cl2 . Au1 C1 . 89.35(14) yes
Cl1 4_556 Au1 C2 . 81.074(17) yes
Cl1 4_566 Au1 C2 . 81.074(17) yes
Cl1 . Au1 C2 . 91.33(12) yes
Cl2 . Au1 C2 . 90.41(12) yes
C1 . Au1 C2 . 179.75(18) yes
N4 2_565 Cu1 N3 5_565 90.000 yes
N4 2_565 Cu1 N2 2_565 94.50(15) yes
N3 5_565 Cu1 N2 2_565 90.000(3) yes
N4 2_565 Cu1 N2 . 85.50(15) yes
N3 5_565 Cu1 N2 . 90.000(3) yes
N2 2_565 Cu1 N2 . 179.994 yes
N4 2_565 Cu1 N3 . 90.000 yes
N3 5_565 Cu1 N3 . 179.994 yes
N2 2_565 Cu1 N3 . 90.000(3) yes
N2 . Cu1 N3 . 90.000(3) yes
N4 2_565 Cu1 N4 . 179.995 yes
N3 5_565 Cu1 N4 . 90.000 yes
N2 2_565 Cu1 N4 . 85.50(15) yes
N2 . Cu1 N4 . 94.50(15) yes
N3 . Cu1 N4 . 90.000 yes
Au1 . Cl1 Au1 4_556 87.086(17) yes
Au1 . Cl1 Au1 4_566 87.086(17) yes
Au1 4_556 Cl1 Au1 4_566 161.33(3) yes
Au1 . Cl2 Cl2 2_666 133.69(6) yes
Cu1 . N2 C2 . 169.4(4) yes
C31 6_555 N3 Cu1 . 121.45(17) yes
C31 6_555 N3 C31 . 117.1(3) yes
Cu1 . N3 C31 . 121.45(17) yes
Cu1 . N4 C41 . 155.8(4) yes
Au1 . C1 N1 . 179.3(4) yes
Au1 . C2 N2 . 177.3(4) yes
C31 5_555 C31 N3 . 121.45(17) yes
C31 5_555 C31 H311 . 121.1 no
N3 . C31 H311 . 117.4 no
N4 . C41 C42 . 178.9(5) yes
C41 . C42 H422 5_565 109.5 no
C41 . C42 H421 . 109.4 no
H422 5_565 C42 H421 . 109.5 no
C41 . C42 H422 . 109.5 no
H422 5_565 C42 H422 . 109.5 no
H421 . C42 H422 . 109.5 no
N5 . C51 C52 . 179.5(6) yes
H522 5_555 C52 C51 . 107.7 no
H522 5_555 C52 H521 . 107.9 no
C51 . C52 H521 . 109.7 no
H522 5_555 C52 H522 . 115.9 no
C51 . C52 H522 . 107.7 no
H521 . C52 H522 . 107.9 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 4_556 3.44861(18) yes
Au1 Cl1 4_566 3.44861(18) yes
Au1 Cl1 . 2.2888(10) yes
Au1 Cl2 . 2.2763(11) yes
Au1 C1 . 1.981(4) yes
Au1 C2 . 2.009(4) yes
Cu1 N4 2_565 2.449(4) yes
Cu1 N3 5_565 2.010(3) yes
Cu1 N2 2_565 1.996(3) yes
Cu1 N2 . 1.996(3) yes
Cu1 N3 . 2.010(3) yes
Cu1 N4 . 2.449(4) yes
Cl2 Cl2 2_666 3.558(3) yes
N1 C1 . 1.146(6) yes
N2 C2 . 1.143(5) yes
N3 C31 6_555 1.346(3) yes
N3 C31 . 1.346(3) yes
N4 C41 . 1.148(6) yes
N5 C51 . 1.125(7) yes
C31 C31 5_555 1.380(6) yes
C31 H311 . 0.942 no
C41 C42 . 1.449(7) yes
C42 H422 5_565 0.950 no
C42 H421 . 0.950 no
C42 H422 . 0.950 no
C51 C52 . 1.455(8) yes
C52 H522 5_555 1.033 no
C52 H521 . 0.950 no
C52 H522 . 1.033 no
