#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/30/7203093.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_7203093
loop_
_publ_author_name
'Geisheimer, Andrew R.'
'Katz, Michael J.'
'Batchelor, Raymond J.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Preparation and characterization of two chiral Au(CN)2-based
 coordination polymers containing
 (1R,2R)-N,N′-dimethylcyclohexanediamine
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1078
_journal_paper_doi               10.1039/b711275k
_journal_volume                  9
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H18 Au2 Cu1 N6'
_chemical_formula_sum            'C12 H18 Au2 Cu N6'
_chemical_formula_weight         703.80
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.459(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3621(4)
_cell_length_b                   11.0698(5)
_cell_length_c                   9.8203(5)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.80
_cell_volume                     890.91(7)
_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      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_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  0.055
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11576
_diffrn_reflns_theta_full        25.891
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.116
_exptl_absorpt_coefficient_mu    17.610
_exptl_absorpt_correction_T_max  0.24444
_exptl_absorpt_correction_T_min  0.06540
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.14
_refine_ls_abs_structure_details 'Flack (1983), 1644 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000267
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.00P)² + 0.00P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0600
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0558
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2842
_reflns_number_total             3555
_reflns_threshold_expression     I>2.5σ(I
_cod_data_source_file            b711275k.txt
_cod_data_source_block           {Cu(C8H18N2)[Au(CN)2]2}
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C12 H18 Au2 Cu1 N6'
_cod_database_code               7203093
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au 0.97964(7) 0.2338(2) -0.79519(7) 0.0484 1.0000 Uani . . . . . .
Au2 Au 0.00706(9) -0.0136(2) -0.97295(8) 0.0510 1.0000 Uani . . . . . .
Cu1 Cu 0.43120(19) 0.2254(3) -1.1606(2) 0.0396 1.0000 Uani . . . . . .
N1 N 0.6308(16) 0.2505(16) -0.9790(17) 0.0561 1.0000 Uani . . . . . .
N2 N 1.3101(18) 0.222(2) -0.5847(19) 0.0737 1.0000 Uani . . . . . .
N3 N 0.289(2) 0.1114(14) -1.0841(19) 0.0505 1.0000 Uani . . . . . .
N4 N -0.280(2) -0.1461(15) -0.878(2) 0.0590 1.0000 Uani . . . . . .
N5 N 0.5673(17) 0.0914(12) -1.2245(17) 0.0459 1.0000 Uani . . . . . .
N6 N 0.5219(17) 0.3269(13) -1.2984(17) 0.0495 1.0000 Uani . . . . . .
C1 C 0.7575(18) 0.2448(19) -0.9101(16) 0.0425 1.0000 Uani . . . . . .
C2 C 1.196(2) 0.228(2) -0.6660(19) 0.0557 1.0000 Uani . . . . . .
C3 C 0.190(3) 0.0648(17) -1.043(2) 0.0515 1.0000 Uani . . . . . .
C4 C -0.179(2) -0.0930(19) -0.908(3) 0.0586 1.0000 Uani . . . . . .
C5 C 0.6529(18) 0.1408(15) -1.3331(18) 0.0393 1.0000 Uani . . . . . .
C6 C 0.808(3) 0.074(2) -1.343(3) 0.0735 1.0000 Uani . . . . . .
C7 C 0.896(3) 0.129(2) -1.446(3) 0.0755 1.0000 Uani . . . . . .
C8 C 0.919(3) 0.259(3) -1.419(3) 0.0920 1.0000 Uani . . . . . .
C9 C 0.759(3) 0.326(2) -1.421(3) 0.0745 1.0000 Uani . . . . . .
C10 C 0.681(2) 0.2706(15) -1.309(2) 0.0490 1.0000 Uani . . . . . .
C11 C 0.474(3) -0.023(2) -1.269(3) 0.0971 1.0000 Uani . . . . . .
C12 C 0.525(3) 0.4564(18) -1.278(3) 0.0731 1.0000 Uani . . . . . .
H50 H 0.6484 0.0717 -1.1483 0.047(16) 1.0000 Uiso R . . . . .
H51 H 0.5764 0.1320 -1.4248 0.039(16) 1.0000 Uiso R . . . . .
H60 H 0.4534 0.3138 -1.3839 0.051(16) 1.0000 Uiso R . . . . .
H61 H 0.7791 -0.0113 -1.3725 0.083(16) 1.0000 Uiso R . . . . .
H62 H 0.8817 0.0735 -1.2494 0.083(16) 1.0000 Uiso R . . . . .
H71 H 0.8312 0.1168 -1.5421 0.088(16) 1.0000 Uiso R . . . . .
H72 H 1.0048 0.0891 -1.4374 0.088(16) 1.0000 Uiso R . . . . .
H81 H 0.9734 0.2949 -1.4918 0.102(16) 1.0000 Uiso R . . . . .
H82 H 0.9909 0.2706 -1.3255 0.102(16) 1.0000 Uiso R . . . . .
H91 H 0.6861 0.3164 -1.5140 0.085(16) 1.0000 Uiso R . . . . .
H92 H 0.7809 0.4139 -1.4014 0.085(16) 1.0000 Uiso R . . . . .
H101 H 0.7577 0.2810 -1.2172 0.051(16) 1.0000 Uiso R . . . . .
H111 H 0.4201 -0.0512 -1.1930 0.121(16) 1.0000 Uiso R . . . . .
H112 H 0.5517 -0.0861 -1.2892 0.121(16) 1.0000 Uiso R . . . . .
H113 H 0.3897 -0.0071 -1.3548 0.121(16) 1.0000 Uiso R . . . . .
H121 H 0.4126 0.4850 -1.2722 0.083(16) 1.0000 Uiso R . . . . .
H122 H 0.5610 0.4971 -1.3572 0.083(16) 1.0000 Uiso R . . . . .
H123 H 0.6019 0.4765 -1.1892 0.083(16) 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'
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
Au2 1_655 Au1 . Au2 2_653 107.21(2) yes
Au2 1_655 Au1 . C1 . 84.5(5) yes
Au2 2_653 Au1 . C1 . 74.7(6) yes
Au2 1_655 Au1 . C2 . 99.2(6) yes
Au2 2_653 Au1 . C2 . 106.8(7) yes
C1 . Au1 . C2 . 175.2(7) yes
Au1 1_455 Au2 . Au1 2_643 173.40(3) yes
Au1 1_455 Au2 . C3 . 87.7(6) yes
Au1 2_643 Au2 . C3 . 89.8(6) yes
Au1 1_455 Au2 . C4 . 93.3(6) yes
Au1 2_643 Au2 . C4 . 89.0(7) yes
C3 . Au2 . C4 . 178.3(10) yes
N4 2_553 Cu1 . N1 . 99.4(7) yes
N4 2_553 Cu1 . N3 . 86.0(6) yes
N1 . Cu1 . N3 . 100.9(7) yes
N4 2_553 Cu1 . N5 . 172.7(7) yes
N1 . Cu1 . N5 . 87.8(6) yes
N3 . Cu1 . N5 . 93.8(6) yes
N4 2_553 Cu1 . N6 . 94.0(7) yes
N1 . Cu1 . N6 . 98.4(6) yes
N3 . Cu1 . N6 . 160.4(7) yes
N5 . Cu1 . N6 . 83.8(6) yes
Cu1 . N1 . C1 . 159.7(16) yes
Cu1 . N3 . C3 . 167.1(17) yes
Cu1 2_543 N4 . C4 . 166.3(19) yes
Cu1 . N5 . C5 . 109.1(10) yes
Cu1 . N5 . C11 . 114.3(12) yes
C5 . N5 . C11 . 113.0(16) yes
Cu1 . N5 . H50 . 106.5 no
C5 . N5 . H50 . 106.5 no
C11 . N5 . H50 . 106.9 no
Cu1 . N6 . C10 . 105.8(11) yes
Cu1 . N6 . C12 . 117.0(14) yes
C10 . N6 . C12 . 115.7(15) yes
Cu1 . N6 . H60 . 105.8 no
C10 . N6 . H60 . 105.8 no
C12 . N6 . H60 . 105.7 no
Au1 . C1 . N1 . 178.4(16) yes
Au1 . C2 . N2 . 173.9(19) yes
Au2 . C3 . N3 . 177.9(19) yes
Au2 . C4 . N4 . 174(2) yes
N5 . C5 . C6 . 113.7(15) yes
N5 . C5 . C10 . 109.0(14) yes
C6 . C5 . C10 . 112.1(16) yes
N5 . C5 . H51 . 107.1 no
C6 . C5 . H51 . 107.2 no
C10 . C5 . H51 . 107.3 no
C5 . C6 . C7 . 112.7(19) yes
C5 . C6 . H61 . 108.5 no
C7 . C6 . H61 . 108.3 no
C5 . C6 . H62 . 108.7 no
C7 . C6 . H62 . 109.2 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . C8 . 110(2) yes
C6 . C7 . H71 . 109.8 no
C8 . C7 . H71 . 109.2 no
C6 . C7 . H72 . 108.9 no
C8 . C7 . H72 . 109.3 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . C9 . 113(2) yes
C7 . C8 . H81 . 108.6 no
C9 . C8 . H81 . 108.8 no
C7 . C8 . H82 . 108.7 no
C9 . C8 . H82 . 108.4 no
H81 . C8 . H82 . 109.5 no
C8 . C9 . C10 . 107.3(20) yes
C8 . C9 . H91 . 109.7 no
C10 . C9 . H91 . 110.3 no
C8 . C9 . H92 . 110.2 no
C10 . C9 . H92 . 109.9 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . N6 . 113.5(16) yes
C9 . C10 . C5 . 110.9(17) yes
N6 . C10 . C5 . 107.5(14) yes
C9 . C10 . H101 . 108.4 no
N6 . C10 . H101 . 108.1 no
C5 . C10 . H101 . 108.2 no
N5 . C11 . H111 . 109.3 no
N5 . C11 . H112 . 109.2 no
H111 . C11 . H112 . 109.5 no
N5 . C11 . H113 . 109.9 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
N6 . C12 . H121 . 109.4 no
N6 . C12 . H122 . 109.6 no
H121 . C12 . H122 . 109.5 no
N6 . C12 . H123 . 109.4 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
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 . Au2 1_655 3.2799(13) yes
Au1 . Au2 2_653 3.6219(13) yes
Au1 . C1 . 1.976(15) yes
Au1 . C2 . 1.995(18) yes
Au2 . C3 . 1.996(19) yes
Au2 . C4 . 2.00(2) yes
Cu1 . N4 2_553 1.993(18) yes
Cu1 . N1 . 2.205(15) yes
Cu1 . N3 . 1.980(16) yes
Cu1 . N5 . 2.043(14) yes
Cu1 . N6 . 2.020(15) yes
N1 . C1 . 1.14(2) yes
N2 . C2 . 1.12(2) yes
N3 . C3 . 1.12(2) yes
N4 . C4 . 1.11(2) yes
N5 . C5 . 1.50(2) yes
N5 . C11 . 1.50(3) yes
N5 . H50 . 0.930 no
N6 . C10 . 1.49(2) yes
N6 . C12 . 1.45(3) yes
N6 . H60 . 0.930 no
C5 . C6 . 1.52(2) yes
C5 . C10 . 1.47(2) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.49(3) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . C8 . 1.47(4) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.52(3) yes
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . C10 . 1.52(3) yes
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C10 . H101 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
