#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305442.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_4305442
loop_
_publ_author_name
'Michael J. Katz'
'Vladimir K. Michaelis'
'Pedro M. Aguilar'
'Renante Yson'
'Haiyan Lu'
'Harini Kaluarachchi'
'Raymond J. Batchelor'
'Georg Schreckenbach'
'Scott Kroeker'
'Howard H. Patterson'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
 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         778-782-3765
_publ_contact_author_name        'Leznoff, Daniel B.'
_publ_contact_author_phone       778-782-4887
_publ_section_title
;
Structural and Spectroscopic Impact of Tuning the Stereochemical Activity
of the Lone Pair in Lead(II) Cyanoaurate Coordination Polymers via
Ancillary Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6353
_journal_page_last               6363
_journal_paper_doi               10.1021/ic800425f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C6 H8 Au2 N6 Pb1'
_chemical_formula_sum            'C6 H8 Au2 N6 Pb'
_chemical_formula_weight         765.30
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.9117(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2194(2)
_cell_length_b                   11.5000(2)
_cell_length_c                   11.2160(3)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      1.00
_cell_volume                     1246.98(5)
_computing_cell_refinement
; 
Bruker APEX2 
;
_computing_data_collection
; 
Bruker APEX2
;
_computing_data_reduction
; 
Bruker SAINT
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
CRYSTALS
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.674
_diffrn_measurement_device_type  'Bruker SMART APEX I'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        28.959
_diffrn_reflns_theta_max         38.613
_diffrn_reflns_theta_min         2.107
_exptl_absorpt_coefficient_mu    36.918
_exptl_absorpt_correction_T_max  0.109
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.076
_exptl_crystal_description       'Block '
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.27
_refine_diff_density_min         -3.18
_refine_ls_extinction_coef       18.8(13)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0674
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w=1/[σ²(F²) + ( 0.03P)²] 
 ,where P=max(Fo²,0)  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2087
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0491
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3486
_reflns_number_total             4758
_reflns_threshold_expression     I>2.5σ(I)
_oxford_diffrn_Wilson_B_factor   1.60
_oxford_diffrn_Wilson_scale      151.80
_oxford_refine_ls_scale          0.0930(2)
_cod_data_source_file            ic800425f-file003_1.cif
_cod_data_source_block           {Pb(en)[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.

'_atom_sites_solution_hydrogens' value 'Geom' changed to
'geom' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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/c 1 '
_cod_original_formula_sum        'C6 H8 Au2 N6 Pb1'
_cod_database_code               4305442
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pb1 Pb 0.32998(3) 0.66553(3) 0.19326(3) 0.0229 1.0000 Uani . . . . . .
Au1 Au -0.01193(4) 0.85162(3) -0.29377(3) 0.0276 1.0000 Uani . . . . . .
Au2 Au 0.94989(4) 0.58144(3) 0.59541(3) 0.0287 1.0000 Uani . . . . . .
N1 N 0.1723(9) 0.7572(8) -0.0188(8) 0.0362 1.0000 Uani . . . . . .
N2 N -0.2125(9) 0.9535(8) -0.5651(8) 0.0357 1.0000 Uani . . . . . .
N3 N 0.5989(11) 0.5883(8) 0.3877(8) 0.0417 1.0000 Uani . . . . . .
N4 N 1.3030(10) 0.5833(7) 0.8008(8) 0.0383 1.0000 Uani . . . . . .
N5 N 0.4609(8) 0.6116(7) 0.0904(7) 0.0300 1.0000 Uani . . . . . .
N6 N 0.5072(10) 0.8201(7) 0.2187(8) 0.0394 1.0000 Uani . . . . . .
C1 C 0.1039(10) 0.7900(8) -0.1192(9) 0.0290 1.0000 Uani . . . . . .
C2 C -0.1333(11) 0.9152(8) -0.4667(10) 0.0308 1.0000 Uani . . . . . .
C3 C 0.7269(12) 0.5840(9) 0.4649(9) 0.0373 1.0000 Uani . . . . . .
C4 C 1.1743(11) 0.5803(7) 0.7249(9) 0.0289 1.0000 Uani . . . . . .
C50 C 0.5380(15) 0.7049(12) 0.0680(13) 0.027(3) 0.6910 Uiso . . . . 1 .
C51 C 0.595(3) 0.700(3) 0.125(3) 0.026(6) 0.3090 Uiso . . . . 2 .
C60 C 0.6240(14) 0.7799(12) 0.1872(12) 0.028(3) 0.6910 Uiso . . . . 1 .
C61 C 0.544(4) 0.818(3) 0.122(3) 0.031(6) 0.3090 Uiso . . . . 2 .
H51 H 0.5231 0.5563 0.1369 0.019(16) 0.6910 Uiso R . . . 1 .
H52 H 0.4069 0.5790 0.0145 0.019(16) 0.6910 Uiso R . . . 1 .
H53 H 0.4118 0.6135 0.0046 0.019(16) 0.3090 Uiso R . . . 2 .
H54 H 0.4914 0.5362 0.1139 0.019(16) 0.3090 Uiso R . . . 2 .
H61 H 0.5365 0.8453 0.3020 0.032(16) 0.6910 Uiso R . . . 1 .
H62 H 0.4676 0.8820 0.1659 0.032(16) 0.6910 Uiso R . . . 1 .
H63 H 0.4685 0.8924 0.2239 0.032(16) 0.3090 Uiso R . . . 2 .
H64 H 0.5818 0.8071 0.2914 0.032(16) 0.3090 Uiso R . . . 2 .
H501 H 0.4734 0.7567 0.0136 0.024(16) 0.6910 Uiso R . . . 1 .
H502 H 0.5995 0.6766 0.0268 0.024(16) 0.6910 Uiso R . . . 1 .
H511 H 0.6369 0.6924 0.0612 0.019(16) 0.3090 Uiso R . . . 2 .
H512 H 0.6603 0.6802 0.2044 0.019(16) 0.3090 Uiso R . . . 2 .
H601 H 0.6764 0.8408 0.1677 0.024(16) 0.6910 Uiso R . . . 1 .
H602 H 0.6832 0.7318 0.2510 0.024(16) 0.6910 Uiso R . . . 1 .
H611 H 0.6173 0.8719 0.1306 0.024(16) 0.3090 Uiso R . . . 2 .
H612 H 0.4695 0.8357 0.0480 0.024(16) 0.3090 Uiso R . . . 2 .
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
Pb -3.3944 10.1111 31.0617 0.6902 13.0637 2.3576 18.4420 8.6180 5.9696 47.2579
13.4118 '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'
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'
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'
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
N2 3_544 Pb1 . N1 . 81.6(3) yes
N2 3_544 Pb1 . N5 . 73.5(3) yes
N1 . Pb1 . N5 . 86.3(3) yes
N2 3_544 Pb1 . N6 . 146.1(2) yes
N1 . Pb1 . N6 . 91.6(3) yes
N5 . Pb1 . N6 . 73.0(3) yes
N2 3_544 Pb1 . N3 . 104.1(3) yes
N1 . Pb1 . N3 . 156.4(3) yes
N5 . Pb1 . N3 . 73.8(3) yes
N6 . Pb1 . N3 . 70.8(3) yes
N2 3_544 Pb1 . N4 4_464 152.1(3) yes
N1 . Pb1 . N4 4_464 82.9(2) yes
N5 . Pb1 . N4 4_464 128.3(3) yes
N6 . Pb1 . N4 4_464 57.1(2) yes
N3 . Pb1 . N4 4_464 99.4(2) yes
N2 3_544 Pb1 . Au1 4_565 73.60(17) yes
N1 . Pb1 . Au1 4_565 74.69(18) yes
N5 . Pb1 . Au1 4_565 143.9(2) yes
N6 . Pb1 . Au1 4_565 136.5(2) yes
N3 . Pb1 . Au1 4_565 128.93(18) yes
N4 4_464 Pb1 . Au1 4_565 80.05(16) yes
Au2 3_655 Au1 . C1 . 73.5(3) yes
Au2 3_655 Au1 . C2 . 105.6(2) yes
C1 . Au1 . C2 . 178.1(3) yes
Au2 3_655 Au1 . Pb1 4_564 95.353(12) yes
C1 . Au1 . Pb1 4_564 75.5(2) yes
C2 . Au1 . Pb1 4_564 106.3(3) yes
Au2 3_655 Au1 . Au2 1_454 162.156(13) yes
C1 . Au1 . Au2 1_454 89.7(3) yes
C2 . Au1 . Au2 1_454 91.0(2) yes
Pb1 4_564 Au1 . Au2 1_454 86.015(11) yes
Au2 2_766 Au2 . Au1 3_645 87.182(14) yes
Au2 2_766 Au2 . C3 . 92.7(2) yes
Au1 3_645 Au2 . C3 . 111.7(3) yes
Au2 2_766 Au2 . C4 . 87.1(2) yes
Au1 3_645 Au2 . C4 . 69.0(2) yes
C3 . Au2 . C4 . 179.4(3) yes
Au2 2_766 Au2 . Au1 1_656 139.613(18) yes
Au1 3_645 Au2 . Au1 1_656 120.720(11) yes
C3 . Au2 . Au1 1_656 101.5(2) yes
C4 . Au2 . Au1 1_656 78.2(2) yes
Pb1 . N1 . C1 . 174.2(7) yes
Pb1 3_554 N2 . C2 . 143.3(7) yes
C3 . N3 . Pb1 . 163.7(8) yes
C4 . N4 . Pb1 4_665 88.2(6) yes
Pb1 . N5 . C50 . 111.3(7) yes
Pb1 . N5 . H51 . 109.3 no
C50 . N5 . H51 . 107.6 no
Pb1 . N5 . H52 . 108.9 no
C50 . N5 . H52 . 110.2 no
H51 . N5 . H52 . 109.5 no
Pb1 . N6 . C60 . 112.1(7) yes
Pb1 . N6 . H61 . 108.8 no
C60 . N6 . H61 . 109.1 no
Pb1 . N6 . H62 . 108.8 no
C60 . N6 . H62 . 108.5 no
H61 . N6 . H62 . 109.5 no
Au1 . C1 . N1 . 178.3(9) yes
Au1 . C2 . N2 . 175.3(8) yes
Au2 . C3 . N3 . 178.3(8) yes
Au2 . C4 . N4 . 178.0(7) yes
N5 . C50 . C60 . 116.9(10) yes
N5 . C50 . H501 . 106.3 no
C60 . C50 . H501 . 106.2 no
N5 . C50 . H502 . 108.9 no
C60 . C50 . H502 . 108.8 no
H501 . C50 . H502 . 109.5 no
N5 . C51 . C61 . 108(2) yes
N5 . C51 . H511 . 108.3 no
C61 . C51 . H511 . 108.1 no
N5 . C51 . H512 . 110.8 no
C61 . C51 . H512 . 112.2 no
H511 . C51 . H512 . 109.5 no
C50 . C60 . N6 . 96.1(10) yes
C50 . C60 . H601 . 113.8 no
N6 . C60 . H601 . 113.4 no
C50 . C60 . H602 . 111.1 no
N6 . C60 . H602 . 112.5 no
H601 . C60 . H602 . 109.5 no
C51 . C61 . N6 . 102(2) yes
C51 . C61 . H611 . 109.9 no
N6 . C61 . H611 . 110.6 no
C51 . C61 . H612 . 113.2 no
N6 . C61 . H612 . 112.0 no
H611 . C61 . H612 . 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
Pb1 . N2 3_544 2.887(9) yes
Pb1 . N1 . 2.624(8) yes
Pb1 . N5 . 2.123(7) yes
Pb1 . N6 . 2.488(9) yes
Pb1 . N3 . 3.035(9) yes
Pb1 . N4 4_464 3.177(9) yes
Pb1 . Au1 4_565 3.5494(5) yes
Au1 . Au2 3_655 3.3798(5) yes
Au1 . C1 . 2.057(10) yes
Au1 . C2 . 2.068(10) yes
Au1 . Au2 1_454 3.3221(5) yes
Au2 . Au2 2_766 3.2495(7) yes
Au2 . C3 . 2.274(12) yes
Au2 . C4 . 2.282(11) yes
N1 . C1 . 1.178(12) yes
N2 . C2 . 1.220(13) yes
N3 . C3 . 1.316(15) yes
N4 . C4 . 1.316(14) yes
N5 . C50 . 1.401(16) yes
N5 . H51 . 0.930 no
N5 . H52 . 0.930 no
N6 . C60 . 1.427(15) yes
N6 . H61 . 0.930 no
N6 . H62 . 0.930 no
C50 . C60 . 1.594(19) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . C61 . 1.46(4) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
N6 . H63 . N4 4_464 123 0.93 2.15 2.772(2) yes
