#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:35 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312320.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_4312320
loop_
_publ_author_name
'Rochelle L. White-Morris'
'Marilyn M. Olmstead'
'Alan L. Balch'
'O. Elbjeirami'
'Mohammad A. Omary'
_publ_section_title
;
 Orange Luminescence and Structural Properties of Three Isostructural
 Halocyclohexylisonitrilegold(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6741
_journal_page_last               6748
_journal_paper_doi               10.1021/ic0341946
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C7 H11 Au I N'
_chemical_formula_weight         433.03
_chemical_name_common            'cyclohexyl isocyanide gold iodide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.439(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3222(19)
_cell_length_b                   21.610(5)
_cell_length_c                   7.1266(18)
_cell_measurement_reflns_used    669
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      3.0
_cell_volume                     965.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10266
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    18.369
_exptl_absorpt_correction_T_max  0.7102
_exptl_absorpt_correction_T_min  0.0393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    2.979
_exptl_crystal_description       colorless
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.038
_refine_diff_density_min         -6.985
_refine_diff_density_rms         0.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0679
_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)+(0.1088P)²+12.9498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                2512
_reflns_number_total             2785
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0341946si20030808_053655_3.cif
_cod_data_source_block           rw31
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60297(7) 0.01183(2) 0.75384(5) 0.01770(18) Uani 1 1 d . . .
I1 I 0.28053(12) 0.08238(4) 0.72197(9) 0.0195(2) Uani 1 1 d . . .
N1 N 0.9995(17) -0.0726(4) 0.8070(14) 0.0194(19) Uani 1 1 d U . .
C1 C 0.854(2) -0.0415(6) 0.7851(17) 0.022(2) Uani 1 1 d U . .
C2 C 1.1847(16) -0.1133(5) 0.8279(14) 0.0131(18) Uani 1 1 d . . .
H2 H 1.3096 -0.0893 0.8908 0.016 Uiso 1 1 calc R . .
C3 C 1.146(2) -0.1676(6) 0.9548(17) 0.026(3) Uani 1 1 d . . .
H3A H 1.0169 -0.1904 0.8999 0.031 Uiso 1 1 calc R . .
H3B H 1.1223 -0.1522 1.0812 0.031 Uiso 1 1 calc R . .
C4 C 1.339(2) -0.2113(6) 0.9746(18) 0.025(2) Uani 1 1 d . . .
H4A H 1.4648 -0.1896 1.0414 0.030 Uiso 1 1 calc R . .
H4B H 1.3092 -0.2476 1.0516 0.030 Uiso 1 1 calc R . .
C5 C 1.3891(19) -0.2329(6) 0.7843(18) 0.021(2) Uani 1 1 d . . .
H5A H 1.2692 -0.2582 0.7231 0.025 Uiso 1 1 calc R . .
H5B H 1.5181 -0.2593 0.8019 0.025 Uiso 1 1 calc R . .
C6 C 1.427(2) -0.1784(7) 0.6551(19) 0.030(3) Uani 1 1 d . . .
H6A H 1.4503 -0.1943 0.5291 0.036 Uiso 1 1 calc R . .
H6B H 1.5565 -0.1557 0.7090 0.036 Uiso 1 1 calc R . .
C7 C 1.2356(19) -0.1340(5) 0.6329(16) 0.019(2) Uani 1 1 d U . .
H7A H 1.2688 -0.0974 0.5585 0.023 Uiso 1 1 calc R . .
H7B H 1.1098 -0.1550 0.5637 0.023 Uiso 1 1 calc R . .
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
Au1 0.0266(3) 0.0171(3) 0.0092(2) -0.00031(13) 0.00119(16) 0.00070(15)
I1 0.0261(4) 0.0229(4) 0.0092(3) 0.0006(2) 0.0019(3) 0.0038(3)
N1 0.029(4) 0.015(3) 0.015(3) -0.002(3) 0.006(3) -0.008(3)
C1 0.032(5) 0.020(5) 0.013(4) 0.001(4) 0.000(4) -0.012(4)
C2 0.014(4) 0.015(5) 0.008(4) -0.001(3) -0.004(3) 0.000(3)
C3 0.036(7) 0.027(6) 0.015(5) 0.008(4) 0.008(5) 0.006(5)
C4 0.025(6) 0.026(6) 0.022(6) 0.009(5) 0.002(5) 0.004(5)
C5 0.022(5) 0.020(5) 0.019(5) -0.004(4) -0.001(4) 0.003(4)
C6 0.045(8) 0.026(6) 0.022(6) 0.005(5) 0.014(6) 0.009(6)
C7 0.027(5) 0.019(5) 0.011(4) 0.004(4) 0.006(4) -0.001(4)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 I1 178.4(4) . . ?
C1 N1 C2 177.9(12) . . ?
N1 C1 Au1 178.6(11) . . ?
N1 C2 C3 109.8(9) . . ?
N1 C2 C7 110.1(9) . . ?
C3 C2 C7 112.5(9) . . ?
C2 C3 C4 110.0(10) . . ?
C5 C4 C3 111.4(10) . . ?
C4 C5 C6 111.7(11) . . ?
C5 C6 C7 111.2(11) . . ?
C2 C7 C6 110.1(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.952(14) . ?
Au1 I1 2.5321(10) . ?
N1 C1 1.132(18) . ?
N1 C2 1.457(15) . ?
C2 C3 1.521(16) . ?
C2 C7 1.533(15) . ?
C3 C4 1.534(18) . ?
C4 C5 1.505(18) . ?
C5 C6 1.532(18) . ?
C6 C7 1.534(18) . ?
