#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026991.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7026991
loop_
_publ_author_name
'Ecken, Holger'
'Olmstead, Marilyn M.'
'Noll, Bruce C.'
'Attar, Saeed'
'Schlyer, Bruce'
'Balch, Alan L.'
_publ_section_title
;
 Effects of anions on the solid state structures of linear gold(I)
 complexes of the type (o-xylyl isocyanide)gold(I) (monoanion)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3715
_journal_paper_doi               10.1039/a805086d
_journal_year                    1998
_chemical_formula_sum            'C9 H9 Au Br N'
_chemical_formula_weight         408.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.521(4)
_cell_length_b                   6.6720(10)
_cell_length_c                   29.135(6)
_cell_measurement_temperature    140(2)
_cell_volume                     3017.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3738
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    18.546
_exptl_absorpt_correction_T_max  0.5241
_exptl_absorpt_correction_T_min  0.0504
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2767
_reflns_number_total             3738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805086Dsup1.cif
_cod_data_source_block           mn805
_cod_database_code               7026991
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.31654(4) 0.2500 0.345675(16) 0.02497(14) Uani 1 2 d S
Au2 Au 0.31465(4) 0.7500 0.355353(16) 0.02582(14) Uani 1 2 d S
Br1 Br 0.24745(10) 0.2500 0.27215(4) 0.0331(4) Uani 1 2 d S
Br2 Br 0.23806(10) 0.7500 0.42655(4) 0.0317(3) Uani 1 2 d S
N1 N 0.3877(7) 0.2500 0.4445(3) 0.020(2) Uani 1 2 d S
N2 N 0.4071(8) 0.7500 0.2623(4) 0.026(3) Uani 1 2 d S
C1 C 0.3636(8) 0.2500 0.4070(5) 0.031(3) Uani 1 2 d S
C2 C 0.4075(9) 0.2500 0.4924(4) 0.018(3) Uani 1 2 d S
C3 C 0.4932(10) 0.2500 0.5051(4) 0.022(3) Uani 1 2 d S
C4 C 0.5089(11) 0.2500 0.5525(5) 0.033(4) Uani 1 2 d S
H4 H 0.5667 0.2500 0.5632 0.040 Uiso 1 2 calc SR
C5 C 0.4429(11) 0.2500 0.5838(4) 0.031(4) Uani 1 2 d S
H5 H 0.4556 0.2500 0.6157 0.038 Uiso 1 2 calc SR
C6 C 0.3593(10) 0.2500 0.5695(4) 0.029(3) Uani 1 2 d S
H6 H 0.3145 0.2500 0.5917 0.035 Uiso 1 2 calc SR
C7 C 0.3377(9) 0.2500 0.5227(4) 0.025(3) Uani 1 2 d S
C8 C 0.5670(11) 0.2500 0.4710(5) 0.033(4) Uani 1 2 d SD
H8A H 0.625(3) 0.2500 0.482(4) 0.040 Uiso 1 2 d SD
H8B H 0.553(6) 0.363(9) 0.452(3) 0.040 Uiso 1 1 d D
C9 C 0.2460(10) 0.2500 0.5058(5) 0.033(4) Uani 1 2 d SD
H9A H 0.224(9) 0.2500 0.5366(19) 0.040 Uiso 1 2 d SD
H9B H 0.239(7) 0.127(8) 0.489(3) 0.040 Uiso 1 1 d D
C10 C 0.3738(9) 0.7500 0.2975(4) 0.029(3) Uani 1 2 d S
C11 C 0.4376(9) 0.7500 0.2165(5) 0.026(3) Uani 1 2 d S
C12 C 0.3741(10) 0.7500 0.1818(4) 0.026(3) Uani 1 2 d S
C13 C 0.4023(11) 0.7500 0.1366(5) 0.033(4) Uani 1 2 d S
H13 H 0.3618 0.7500 0.1121 0.039 Uiso 1 2 calc SR
C14 C 0.4914(12) 0.7500 0.1271(6) 0.041(4) Uani 1 2 d S
H14 H 0.5103 0.7500 0.0961 0.050 Uiso 1 2 calc SR
C15 C 0.5513(11) 0.7500 0.1615(5) 0.037(4) Uani 1 2 d S
H15 H 0.6109 0.7500 0.1541 0.044 Uiso 1 2 calc SR
C16 C 0.5252(10) 0.7500 0.2085(5) 0.034(4) Uani 1 2 d S
C17 C 0.2800(11) 0.7500 0.1934(5) 0.039(4) Uani 1 2 d SD
H17A H 0.244(8) 0.7500 0.167(3) 0.040 Uiso 1 2 d SD
H17B H 0.262(6) 0.865(9) 0.211(3) 0.040 Uiso 1 1 d D
C18 C 0.5916(11) 0.7500 0.2468(7) 0.039(4) Uani 1 2 d SD
H18A H 0.565(9) 0.7500 0.277(2) 0.040 Uiso 1 2 d SD
H18B H 0.623(6) 0.869(9) 0.239(3) 0.040 Uiso 1 1 d D
Au3 Au 0.49893(4) 0.2500 0.263521(17) 0.02901(15) Uani 1 2 d S
Br3 Br 0.55331(11) 0.2500 0.33950(5) 0.0521(5) Uani 1 2 d S
N3 N 0.4470(8) 0.2500 0.1618(4) 0.029(3) Uani 1 2 d S
C19 C 0.4638(10) 0.2500 0.1998(4) 0.030(3) Uani 1 2 d S
C20 C 0.4391(9) 0.2500 0.1130(4) 0.023(3) Uani 1 2 d S
C21 C 0.3564(9) 0.2500 0.0953(5) 0.027(3) Uani 1 2 d S
C22 C 0.3511(10) 0.2500 0.0471(5) 0.038(4) Uani 1 2 d S
H22 H 0.2962 0.2500 0.0327 0.045 Uiso 1 2 calc SR
C23 C 0.4238(12) 0.2500 0.0208(5) 0.048(5) Uani 1 2 d S
H23 H 0.4186 0.2500 -0.0117 0.058 Uiso 1 2 calc SR
C24 C 0.5052(11) 0.2500 0.0405(5) 0.038(4) Uani 1 2 d S
H24 H 0.5546 0.2500 0.0213 0.046 Uiso 1 2 calc SR
C25 C 0.5159(10) 0.2500 0.0875(5) 0.034(4) Uani 1 2 d S
C26 C 0.2777(12) 0.2500 0.1244(5) 0.045(4) Uani 1 2 d S
H26A H 0.2908 0.2500 0.1568 0.040 Uiso 1 2 d S
H26B H 0.2416 0.3675 0.1182 0.040 Uiso 1 1 d .
C27 C 0.6032(9) 0.2500 0.1082(6) 0.037(4) Uani 1 2 d S
H27A H 0.6473 0.2500 0.0852 0.040 Uiso 1 2 d S
H27B H 0.6115 0.1325 0.1277 0.040 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
Au2 Au1 C1 28.2(4) .
Au2 Au1 Br1 147.5(2) .
C1 Au1 Br1 175.7(4) .
Au2 Au1 Au2 85.143(12) .
C1 Au1 Au2 85.72(2) .
Br1 Au1 Au2 94.094(13) .
Au2 Au1 Au2 85.143(12) 1_545
C1 Au1 Au2 85.72(2) 1_545
Br1 Au1 Au2 94.094(13) 1_545
Au2 Au1 Au2 170.29(2) 1_545
C10 Au2 Br2 178.8(4) .
C10 Au2 Au2 90.000(1) ?
Br2 Au2 Au2 90.0 ?
C10 Au2 Au1 85.52(2) .
Br2 Au2 Au1 94.440(13) .
Au2 Au2 Au1 4.857(12) .
C10 Au2 Au1 85.52(2) 1_565
Br2 Au2 Au1 94.440(13) 1_565
Au2 Au2 Au1 175.143(12) 1_565
Au1 Au2 Au1 170.29(2) 1_565
Au1 Br1 Au2 3.31(2) ?
C1 N1 C2 173.5(12) .
C10 N2 C11 172.9(14) .
N1 C1 Au2 172.1(12) ?
N1 C1 Au1 176.6(12) .
Au2 C1 Au1 4.56(7) .
C3 C2 C7 125.2(12) .
C3 C2 N1 118.0(11) .
C7 C2 N1 116.8(12) .
C2 C3 C4 115.6(13) .
C2 C3 C8 123.4(12) .
C4 C3 C8 120.9(14) .
C5 C4 C3 121.6(15) .
C6 C5 C4 120.5(13) .
C5 C6 C7 121.6(12) .
C2 C7 C6 115.4(13) .
C2 C7 C9 121.8(12) .
C6 C7 C9 122.8(13) .
N2 C10 Au2 178.1(13) .
C16 C11 C12 124.4(13) .
C16 C11 N2 119.4(13) .
C12 C11 N2 116.2(12) .
C13 C12 C11 117.4(14) .
C13 C12 C17 121.5(14) .
C11 C12 C17 121.1(12) .
C12 C13 C14 119.6(15) .
C15 C14 C13 121.6(14) .
C14 C15 C16 120.7(15) .
C11 C16 C15 116.3(14) .
C11 C16 C18 122.9(13) .
C15 C16 C18 120.8(15) .
C19 Au3 Br3 175.5(5) .
C19 N3 C20 171.7(15) .
N3 C19 Au3 176.9(14) .
C21 C20 C25 126.3(12) .
C21 C20 N3 116.8(12) .
C25 C20 N3 116.9(13) .
C20 C21 C22 115.3(13) .
C20 C21 C26 123.3(13) .
C22 C21 C26 121.4(13) .
C23 C22 C21 120.8(14) .
C22 C23 C24 121.3(14) .
C25 C24 C23 121.4(15) .
C24 C25 C20 115.0(14) .
C24 C25 C27 120.9(15) .
C20 C25 C27 124.2(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au2 0.2835(7) ?
Au1 C1 1.930(13) .
Au1 Br1 2.3954(14) .
Au1 Au2 3.3480(5) .
Au1 Au2 3.3480(5) 1_545
Au2 C10 1.919(14) .
Au2 Br2 2.3908(15) .
Au2 Au2 3.3360(5) ?
Au2 Au1 3.3480(5) 1_565
Br1 Au2 2.6388(15) ?
N1 C1 1.154(16) .
N1 C2 1.430(15) .
N2 C10 1.149(16) .
N2 C11 1.414(16) .
C1 Au2 1.686(13) ?
C2 C3 1.38(2) .
C2 C7 1.396(18) .
C3 C4 1.402(17) .
C3 C8 1.52(2) .
C4 C5 1.37(2) .
C5 C6 1.36(2) .
C6 C7 1.403(18) .
C7 C9 1.51(2) .
C11 C16 1.38(2) .
C11 C12 1.413(19) .
C12 C13 1.388(17) .
C12 C17 1.50(2) .
C13 C14 1.41(2) .
C14 C15 1.37(2) .
C15 C16 1.426(19) .
C16 C18 1.52(2) .
Au3 C19 1.935(13) .
Au3 Br3 2.3690(16) .
N3 C19 1.136(16) .
N3 C20 1.429(16) .
C20 C21 1.383(19) .
C20 C25 1.40(2) .
C21 C22 1.406(19) .
C21 C26 1.49(2) .
C22 C23 1.36(2) .
C23 C24 1.39(2) .
C24 C25 1.379(19) .
C25 C27 1.48(2) .
