#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026992.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_7026992
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 I N'
_chemical_formula_weight         455.04
_chemical_name_common            (o-xylylNC)AuI
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c 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            8
_cell_length_a                   6.8591(6)
_cell_length_b                   20.3967(17)
_cell_length_c                   15.5101(13)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    169(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.00
_cell_volume                     2169.9(3)
_computing_cell_refinement       'SAINT v4.05 (Siemens, 1995)'
_computing_data_collection       'SMART v4.05 (Siemens, 1995)'
_computing_data_reduction        'SAINT v4.05 (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELX 97-2, CIFTAB (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      169(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    16.354
_exptl_absorpt_correction_T_max  0.2916
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00179(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1285
_reflns_number_total             1663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            805086Dsup1.cif
_cod_data_source_block           mn791
_cod_database_code               7026992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au Au 0.5000 0.422491(15) 0.73518(2) 0.03286(13) Uani 1 2 d S
I I 0.5000 0.48886(3) 0.87289(4) 0.04495(19) Uani 1 2 d S
N N 0.5000 0.3422(3) 0.5659(4) 0.0273(14) Uani 1 2 d S
C1 C 0.5000 0.3712(4) 0.6293(5) 0.0323(18) Uani 1 2 d S
C2 C 0.5000 0.3118(4) 0.4841(4) 0.0239(15) Uani 1 2 d S
C3 C 0.5000 0.2441(4) 0.4799(5) 0.0311(17) Uani 1 2 d S
C4 C 0.5000 0.2176(5) 0.3985(6) 0.038(2) Uani 1 2 d S
H4 H 0.5000 0.171(5) 0.401(6) 0.06(3) Uiso 1 2 d S
C5 C 0.5000 0.2557(6) 0.3259(6) 0.050(3) Uani 1 2 d S
H5 H 0.5000 0.239(5) 0.266(5) 0.04(3) Uiso 1 2 d S
C6 C 0.5000 0.3227(5) 0.3326(6) 0.043(2) Uani 1 2 d S
H6 H 0.5000 0.349(5) 0.279(6) 0.05(3) Uiso 1 2 d S
C7 C 0.5000 0.3533(4) 0.4129(5) 0.0301(17) Uani 1 2 d S
C8 C 0.5000 0.4260(5) 0.4239(7) 0.047(2) Uani 1 2 d S
H8A H 0.5000 0.456(4) 0.375(6) 0.04(2) Uiso 1 2 d S
H8B H 0.618(10) 0.436(3) 0.464(4) 0.06(2) Uiso 1 1 d .
C9 C 0.5000 0.2021(5) 0.5607(6) 0.037(2) Uani 1 2 d S
H9A H 0.5000 0.157(4) 0.541(5) 0.04(2) Uiso 1 2 d S
H9B H 0.623(8) 0.204(2) 0.591(3) 0.023(13) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au 0.0446(2) 0.02863(19) 0.02531(18) -0.00395(13) 0.000 0.000
I 0.0428(4) 0.0539(4) 0.0381(3) -0.0218(3) 0.000 0.000
N 0.029(3) 0.024(3) 0.029(3) -0.001(3) 0.000 0.000
C1 0.035(5) 0.023(4) 0.039(5) 0.005(3) 0.000 0.000
C2 0.022(4) 0.027(4) 0.023(4) -0.003(3) 0.000 0.000
C3 0.029(4) 0.035(5) 0.029(4) -0.004(3) 0.000 0.000
C4 0.034(5) 0.036(5) 0.045(5) -0.019(4) 0.000 0.000
C5 0.053(6) 0.072(7) 0.025(4) -0.019(5) 0.000 0.000
C6 0.039(5) 0.062(7) 0.029(4) 0.008(4) 0.000 0.000
C7 0.024(4) 0.035(4) 0.031(4) -0.002(3) 0.000 0.000
C8 0.053(6) 0.035(5) 0.051(6) 0.013(5) 0.000 0.000
C9 0.027(5) 0.034(5) 0.050(5) 0.008(4) 0.000 0.000
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Au I 179.9(2)
C1 N C2 175.1(8)
N C1 Au 178.5(7)
C3 C2 C7 124.8(7)
C3 C2 N 118.8(7)
C7 C2 N 116.5(7)
C4 C3 C2 115.8(8)
C4 C3 C9 122.5(8)
C2 C3 C9 121.7(7)
C5 C4 C3 122.2(9)
C4 C5 C6 120.3(9)
C5 C6 C7 120.9(9)
C2 C7 C6 115.9(8)
C2 C7 C8 120.9(7)
C6 C7 C8 123.2(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au C1 1.947(9)
Au I 2.5288(6)
N C1 1.147(10)
N C2 1.412(9)
C2 C3 1.382(11)
C2 C7 1.392(11)
C3 C4 1.373(11)
C3 C9 1.518(11)
C4 C5 1.368(14)
C5 C6 1.369(15)
C6 C7 1.394(12)
C7 C8 1.493(12)
