#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015615.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_7015615
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Thermally triggered reductive elimination of bromine from Au(III) as a
 path to Au(I)-based coordination polymers.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4140
_journal_page_last               4146
_journal_paper_doi               10.1039/c0dt01772h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C13.32 H8 Au2 Br0.68 N5.32 Zn1'
_chemical_formula_sum            'C13.32 H8 Au2 Br0.68 N5.32 Zn'
_chemical_formula_weight         756.21
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.59130(10)
_cell_length_b                   9.90550(10)
_cell_length_c                   14.6572(2)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.27
_cell_measurement_theta_min      3.54
_cell_volume                     1682.90(3)
_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 0.995
_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  0.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26830
_diffrn_reflns_theta_full        34.133
_diffrn_reflns_theta_max         34.830
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    20.405
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4176
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.983
_exptl_crystal_description       plate
_exptl_crystal_F_000             1347.189
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2304
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0073518
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F) + ( 0.00P)² + 0.05P]
,where P=(max(Fo,0) + 2Fc)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0354
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                2386
_reflns_number_total             3816
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.91
_oxford_diffrn_Wilson_scale      358.50
_oxford_refine_ls_r_factor_ref   0.0287
_oxford_refine_ls_scale          0.05704(8)
_oxford_reflns_number_all        3816
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c0dt01772h.txt
_cod_data_source_block           ZnBipyAu1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C13.32 H8 Au2 Br0.68 N5.32 Zn1'
_cod_database_code               7015615
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Au1 Au 0.41389(2) 0.2500 0.27301(2) 0.0409 1.0000 Uani DS TU . . . . .
Au2 Au 0.32470(2) 0.7500 0.67470(3) 0.0419 1.0000 Uani S T . . . . .
Br1 Br 0.49608(15) 0.2500 0.12300(11) 0.0573 0.673(5) Uani DS T P . 1 . .
Zn1 Zn 0.31705(7) 0.2500 0.60848(7) 0.0349 1.0000 Uani S T . . . . .
N1 N 0.5149(6) 0.2500 0.0794(6) 0.0831 0.327(5) Uani DS TU P . 2 . .
N2 N 0.3278(4) 0.2500 0.4725(4) 0.0515 1.0000 Uani DS TU . . . . .
N3 N 0.3226(4) 0.4371(5) 0.6597(4) 0.0497 1.0000 Uani . . . . . . .
N11 N 0.5146(5) 0.2500 0.6142(5) 0.0450 1.0000 Uani S T . . . . .
N18 N 1.1288(5) 0.2500 0.6148(5) 0.0343 1.0000 Uani S T . . . . .
C1 C 0.4801(5) 0.2500 0.1533(6) 0.0665 0.327(5) Uani DS TU P . 2 . .
C2 C 0.3569(3) 0.2500 0.3966(4) 0.0441 1.0000 Uani DS TU . . . . .
C3 C 0.3234(4) 0.5498(6) 0.6677(5) 0.0448 1.0000 Uani . . . . . . .
C12 C 0.5764(5) 0.3601(7) 0.6133(8) 0.0864 1.0000 Uani . . . . . . .
C13 C 0.6950(5) 0.3665(7) 0.6123(7) 0.0847 1.0000 Uani . . . . . . .
C14 C 0.7580(6) 0.2500 0.6121(6) 0.0374 1.0000 Uani S T . . . . .
C15 C 0.8861(6) 0.2500 0.6129(5) 0.0347 1.0000 Uani S T . . . . .
C16 C 0.9495(4) 0.3689(6) 0.6135(5) 0.0446 1.0000 Uani . . . . . . .
C17 C 1.0690(4) 0.3637(6) 0.6155(5) 0.0479 1.0000 Uani . . . . . . .
H121 H 0.5354 0.4402 0.6114 0.085(13) 1.0000 Uiso R . . . . . .
H131 H 0.7328 0.4505 0.6114 0.085(13) 1.0000 Uiso R . . . . . .
H161 H 0.9115 0.4517 0.6135 0.085(13) 1.0000 Uiso R . . . . . .
H171 H 1.1106 0.4442 0.6166 0.085(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'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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 7_544 Au1 . Au2 6_646 166.675(13) yes
Au2 7_544 Au1 . Br1 . 85.91(4) yes
Au2 6_646 Au1 . Br1 . 80.77(4) yes
Au2 7_544 Au1 . C2 . 97.47(8) yes
Au2 6_646 Au1 . C2 . 95.85(8) yes
Br1 . Au1 . C2 . 176.62(8) yes
C3 5_565 Au2 . Au1 7_555 90.99(15) yes
C3 5_565 Au2 . Au1 6_656 91.15(14) yes
Au1 7_555 Au2 . Au1 6_656 138.283(13) yes
C3 5_565 Au2 . C3 . 174.0(4) yes
Au1 7_555 Au2 . C3 . 90.99(15) yes
Au1 6_656 Au2 . C3 . 91.15(14) yes
N18 1_455 Zn1 . N3 5_555 90.91(14) yes
N18 1_455 Zn1 . N2 . 96.0(2) yes
N3 5_555 Zn1 . N2 . 111.86(18) yes
N18 1_455 Zn1 . N3 . 90.91(14) yes
N3 5_555 Zn1 . N3 . 135.8(4) yes
N2 . Zn1 . N3 . 111.86(18) yes
N18 1_455 Zn1 . N11 . 175.5(3) yes
N3 5_555 Zn1 . N11 . 87.39(14) yes
N2 . Zn1 . N11 . 88.5(2) yes
N3 . Zn1 . N11 . 87.39(14) yes
Zn1 . N2 . C2 . 166.8(2) yes
Zn1 . N3 . C3 . 163.9(7) yes
Zn1 . N11 . C12 5_555 123.2(3) yes
Zn1 . N11 . C12 . 123.2(3) yes
C12 5_555 N11 . C12 . 113.4(7) yes
Zn1 1_655 N18 . C17 5_555 121.6(3) yes
Zn1 1_655 N18 . C17 . 121.6(3) yes
C17 5_555 N18 . C17 . 116.7(6) yes
N1 . C1 . Au1 . 176.82(10) yes
N2 . C2 . Au1 . 176.77(10) yes
Au2 . C3 . N3 . 177.0(7) yes
N11 . C12 . C13 . 125.9(6) yes
N11 . C12 . H121 . 115.8 no
C13 . C12 . H121 . 118.2 no
C12 . C13 . C14 . 119.7(6) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 119.9 no
C13 . C14 . C13 5_555 115.4(7) yes
C13 . C14 . C15 . 122.3(3) yes
C13 5_555 C14 . C15 . 122.3(3) yes
C14 . C15 . C16 5_555 122.0(3) yes
C14 . C15 . C16 . 122.0(3) yes
C16 5_555 C15 . C16 . 116.1(6) yes
C15 . C16 . C17 . 119.8(5) yes
C15 . C16 . H161 . 119.8 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . N18 . 123.7(5) yes
C16 . C17 . H171 . 119.1 no
N18 . C17 . H171 . 117.2 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 7_544 3.1184(4) yes
Au1 . Au2 6_646 3.1256(4) yes
Au1 . Br1 . 2.3961(16) yes
Au1 . C2 . 1.928(7) yes
Au2 . C3 5_565 1.985(6) yes
Au2 . C3 . 1.985(6) yes
Zn1 . N18 1_455 2.184(6) yes
Zn1 . N3 5_555 2.000(5) yes
Zn1 . N2 . 1.998(6) yes
Zn1 . N3 . 2.000(5) yes
Zn1 . N11 . 2.291(6) yes
N1 . C1 . 1.156(14) yes
N2 . C2 . 1.162(9) yes
N3 . C3 . 1.123(7) yes
N11 . C12 5_555 1.305(7) yes
N11 . C12 . 1.305(7) yes
N18 . C17 5_555 1.323(6) yes
N18 . C17 . 1.323(6) yes
C12 . C13 . 1.377(8) yes
C12 . H121 . 0.925 no
C13 . C14 . 1.366(7) yes
C13 . H131 . 0.940 no
C14 . C15 . 1.484(10) yes
C15 . C16 5_555 1.388(6) yes
C15 . C16 . 1.388(6) yes
C16 . C17 . 1.386(7) yes
C16 . H161 . 0.930 no
C17 . H171 . 0.932 no
