#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/32/4113259.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_4113259
loop_
_publ_author_name
'Julie Lefebvre'
'Raymond J. Batchelor'
'Daniel B. Leznoff'
_publ_contact_author
;
 D. B. Leznoff
 Dept. of Chemistry, Simon Fraser University
 8888 University Drive
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
 Cu[Au(CN)2]2(DMSO)2: Golden Polymorphs That Exhibit Vapochromic Behavior
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16117
_journal_page_last               16125
_journal_paper_doi               10.1021/ja049069n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         ' C7 H7 Au2 Cu1 N5 O1 '
_chemical_formula_sum            'C7 H7 Au2 Cu N5 O'
_chemical_formula_weight         634.65
_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                 96.064(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8412(10)
_cell_length_b                   14.5056(8)
_cell_length_c                   13.9932(9)
_cell_measurement_reflns_used    2066
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      4.6156
_cell_volume                     2591.9(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details
;
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0127
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 127.4000
              2theta: -0.0127
scan:
    Number of images: 10
               Slice: 0.0000 - 180.0000
         Image width: 18.0000
            Exp time: 1700.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 127.4000
              2theta: -0.0127
;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0764
_diffrn_orient_matrix_UB_12      0.0168
_diffrn_orient_matrix_UB_13      -0.0045
_diffrn_orient_matrix_UB_21      0.0132
_diffrn_orient_matrix_UB_22      0.0651
_diffrn_orient_matrix_UB_23      0.0185
_diffrn_orient_matrix_UB_31      0.0006
_diffrn_orient_matrix_UB_32      0.0195
_diffrn_orient_matrix_UB_33      -0.0692
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8648
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        54.008
_diffrn_reflns_theta_max         72.011
_diffrn_reflns_theta_min         4.613
_diffrn_source_current           42.0000
_diffrn_source_power             1.9320
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.542
_exptl_absorpt_correction_T_max  0.0199
_exptl_absorpt_correction_T_min  0.0070
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'green '
_exptl_crystal_density_diffrn    3.253
_exptl_crystal_description       'needle '
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.12
_refine_ls_extinction_coef       6.1(4)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9297
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000617
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 p=P(6)*max(Fo²,0) + (1-P(6))Fc² 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.00 0.00 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0882
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0456
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1538
_reflns_number_total             2179
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja049069nsi20040810_080818_1.cif
_cod_data_source_block           CuDMF
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C7 H7 Au2 Cu1 N5 O1 '
_cod_database_code               4113259
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
Au1 Au -0.38582(5) 0.02052(4) 0.70548(4) 0.0331 1.0000 Uani .
Au2 Au -0.37817(5) -0.51955(4) 0.24851(4) 0.0346 1.0000 Uani .
Cu1 Cu -0.40687(15) -0.25013(11) 0.47374(12) 0.0243 1.0000 Uani .
O1 O -0.5767(9) -0.2616(7) 0.4329(9) 0.0562 1.0000 Uani .
N1 N -0.3810(9) 0.1702(7) 0.8660(8) 0.0334 1.0000 Uani .
N2 N -0.4082(10) -0.1401(7) 0.5586(8) 0.0375 1.0000 Uani .
N3 N -0.3769(10) -0.3570(7) 0.3953(8) 0.0348 1.0000 Uani .
N4 N -0.3972(9) -0.6692(7) 0.0886(8) 0.0331 1.0000 Uani .
N5 N -0.7304(12) -0.3402(9) 0.4185(10) 0.0510 1.0000 Uani .
C1 C -0.3779(11) 0.1153(10) 0.8054(10) 0.0347 1.0000 Uani .
C2 C -0.3987(13) -0.0798(10) 0.6116(11) 0.0435 1.0000 Uani .
C3 C -0.3732(12) -0.4197(10) 0.3437(10) 0.0402 1.0000 Uani .
C4 C -0.3926(13) -0.6141(10) 0.1479(11) 0.0448 1.0000 Uani .
C5 C -0.6315(15) -0.3236(10) 0.4552(11) 0.0459 1.0000 Uani .
C6 C -0.7852(15) -0.4153(11) 0.4559(14) 0.0716 1.0000 Uani .
C7 C -0.7806(15) -0.2846(13) 0.3430(14) 0.0685 1.0000 Uani .
H51 H -0.6018(15) -0.3648(10) 0.5034(11) 0.12(9) 1.0000 Uiso R
H61 H -0.8540(15) -0.4187(11) 0.4235(14) 0.22(7) 1.0000 Uiso R
H62 H -0.7891(15) -0.4062(11) 0.5227(14) 0.22(7) 1.0000 Uiso R
H63 H -0.7489(15) -0.4711(11) 0.4464(14) 0.22(7) 1.0000 Uiso R
H71 H -0.8500(15) -0.3061(13) 0.3264(14) 0.22(7) 1.0000 Uiso R
H72 H -0.7825(15) -0.2222(13) 0.3633(14) 0.22(7) 1.0000 Uiso R
H73 H -0.7424(15) -0.2888(13) 0.2885(14) 0.22(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   ' 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'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_IV_Table_2.2B
'Au  ' -4.4197 7.2980 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600
36.3956 12.0658 International_Tables_Vol_IV_Table_2.2B
'Cu  ' -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735
64.8126 1.1910 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
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
C2 . Au1 C1 . 176.0(6) yes
C2 . Au1 Au1 5_456 103.8(5) yes
C1 . Au1 Au1 5_456 73.2(4) yes
Au2 5_455 Au2 C4 . 89.5(5) yes
Au2 5_455 Au2 C3 . 87.3(5) yes
C4 . Au2 C3 . 175.4(6) yes
N3 . Cu1 N2 . 169.2(5) yes
N3 . Cu1 O1 . 92.4(5) yes
N2 . Cu1 O1 . 98.3(5) yes
N3 . Cu1 N1 6_554 88.7(5) yes
N2 . Cu1 N1 6_554 89.8(4) yes
O1 . Cu1 N1 6_554 95.1(5) yes
N3 . Cu1 N4 6_545 89.3(5) yes
N2 . Cu1 N4 6_545 89.6(5) yes
O1 . Cu1 N4 6_545 98.1(5) yes
N1 6_554 Cu1 N4 6_545 166.7(5) yes
C5 . O1 Cu1 . 125.4(13) yes
C1 . N1 Cu1 6_555 170.1(12) yes
C2 . N2 Cu1 . 172.7(14) yes
C3 . N3 Cu1 . 170.8(13) yes
C4 . N4 Cu1 6_544 172.1(12) yes
C7 . N5 C6 . 120.1(16) yes
C7 . N5 C5 . 121.1(14) yes
C6 . N5 C5 . 118.8(16) yes
Au1 . C1 N1 . 174.9(13) yes
Au1 . C2 N2 . 177.8(14) yes
Au2 . C3 N3 . 174.3(13) yes
Au2 . C4 N4 . 177.5(16) yes
H51 . C5 O1 . 116.873 no
H51 . C5 N5 . 116.851 no
O1 . C5 N5 . 126.3(17) yes
H63 . C6 H62 . 109.476 no
H63 . C6 H61 . 109.476 no
H62 . C6 H61 . 109.476 no
H63 . C6 N5 . 109.315 no
H62 . C6 N5 . 109.507 no
H61 . C6 N5 . 109.577 no
H73 . C7 H72 . 109.476 no
H73 . C7 H71 . 109.476 no
H72 . C7 H71 . 109.476 no
H73 . C7 N5 . 109.084 no
H72 . C7 N5 . 109.912 no
H71 . C7 N5 . 109.403 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 C2 . 1.956(15) yes
Au1 C1 . 1.956(13) yes
Au1 Au1 5_456 3.3050(12) yes
Au2 Au2 5_455 3.1335(13) yes
Au2 C4 . 1.961(15) yes
Au2 C3 . 1.965(15) yes
Cu1 N3 . 1.961(10) yes
Cu1 N2 . 1.990(11) yes
Cu1 O1 . 2.202(12) yes
Cu1 N1 6_554 1.958(10) yes
Cu1 N4 6_545 1.982(10) yes
O1 C5 . 1.202(17) yes
N1 C1 . 1.167(17) yes
N2 C2 . 1.145(18) yes
N3 C3 . 1.165(17) yes
N4 C4 . 1.148(17) yes
N5 C7 . 1.43(2) yes
N5 C6 . 1.425(19) yes
N5 C5 . 1.34(2) yes
C5 H51 . 0.950 no
C6 H63 . 0.950 no
C6 H62 . 0.950 no
C6 H61 . 0.950 no
C7 H73 . 0.950 no
C7 H72 . 0.950 no
C7 H71 . 0.950 no
