#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:56:35 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179162 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312319.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_4312319
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 Br N'
_chemical_formula_weight         386.04
_chemical_name_common            'cyclohexyl isocyanide gold bromide'
_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                 96.756(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1467(15)
_cell_length_b                   21.598(5)
_cell_length_c                   6.7740(15)
_cell_measurement_reflns_used    697
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.0
_cell_volume                     893.0(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0291
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2672
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    20.875
_exptl_absorpt_correction_T_max  0.115
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+9.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                2438
_reflns_number_total             2592
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0341946si20030808_053655_2.cif
_cod_data_source_block           rw16
_cod_original_cell_volume        893.1(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4312319
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 0.91700(4) 0.015076(9) 0.74965(3) 0.01433(8) Uani 1 1 d . . .
Br1 Br 1.22537(10) 0.08192(3) 0.77546(9) 0.01749(12) Uani 1 1 d . . .
N1 N 0.5105(9) -0.0694(2) 0.7006(8) 0.0167(10) Uani 1 1 d . . .
C1 C 0.6569(10) -0.0388(3) 0.7202(8) 0.0157(11) Uani 1 1 d U . .
C2 C 0.3228(10) -0.1100(3) 0.6793(9) 0.0143(10) Uani 1 1 d . . .
H2 H 0.1916 -0.0856 0.6233 0.017 Uiso 1 1 calc R . .
C3 C 0.2810(11) -0.1354(3) 0.8823(9) 0.0175(11) Uani 1 1 d . . .
H3A H 0.4120 -0.1581 0.9429 0.021 Uiso 1 1 calc R . .
H3B H 0.2535 -0.1007 0.9715 0.021 Uiso 1 1 calc R . .
C4 C 0.0834(11) -0.1788(3) 0.8595(10) 0.0198(12) Uani 1 1 d . . .
H4A H 0.0634 -0.1967 0.9906 0.024 Uiso 1 1 calc R . .
H4B H -0.0500 -0.1549 0.8123 0.024 Uiso 1 1 calc R . .
C5 C 0.1118(11) -0.2308(3) 0.7136(9) 0.0192(11) Uani 1 1 d . . .
H5A H -0.0238 -0.2559 0.6943 0.023 Uiso 1 1 calc R . .
H5B H 0.2332 -0.2581 0.7692 0.023 Uiso 1 1 calc R . .
C6 C 0.1610(10) -0.2055(3) 0.5139(9) 0.0177(11) Uani 1 1 d . . .
H6A H 0.1884 -0.2405 0.4258 0.021 Uiso 1 1 calc R . .
H6B H 0.0314 -0.1827 0.4510 0.021 Uiso 1 1 calc R . .
C7 C 0.3587(11) -0.1626(3) 0.5338(9) 0.0176(11) Uani 1 1 d . . .
H7A H 0.3792 -0.1451 0.4022 0.021 Uiso 1 1 calc R . .
H7B H 0.4922 -0.1862 0.5832 0.021 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 0.01773(12) 0.01077(10) 0.01457(11) 0.00022(8) 0.00220(8) 0.00014(8)
Br1 0.0193(3) 0.0172(3) 0.0161(3) -0.0002(2) 0.0029(2) -0.0038(2)
N1 0.020(2) 0.013(2) 0.017(2) 0.0016(18) 0.0000(19) 0.0019(19)
C1 0.023(3) 0.014(2) 0.010(2) 0.0033(19) 0.003(2) 0.009(2)
C2 0.016(3) 0.012(2) 0.015(2) 0.003(2) 0.005(2) 0.001(2)
C3 0.024(3) 0.014(2) 0.015(3) -0.003(2) 0.005(2) -0.003(2)
C4 0.021(3) 0.017(3) 0.022(3) -0.002(2) 0.008(2) -0.002(2)
C5 0.022(3) 0.015(2) 0.021(3) 0.000(2) 0.003(2) -0.002(2)
C6 0.021(3) 0.016(3) 0.016(3) -0.006(2) 0.002(2) -0.003(2)
C7 0.020(3) 0.018(3) 0.016(3) -0.004(2) 0.007(2) -0.004(2)
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'
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'
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 Br1 178.05(16) . . ?
C1 N1 C2 178.6(6) . . ?
N1 C1 Au1 178.9(5) . . ?
N1 C2 C3 110.2(5) . . ?
N1 C2 C7 109.9(5) . . ?
C3 C2 C7 111.3(5) . . ?
C4 C3 C2 110.2(5) . . ?
C5 C4 C3 111.6(5) . . ?
C4 C5 C6 111.3(5) . . ?
C7 C6 C5 112.4(5) . . ?
C6 C7 C2 109.5(5) . . ?
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 1.968(7) . ?
Au1 Br1 2.3728(8) . ?
N1 C1 1.111(9) . ?
N1 C2 1.444(8) . ?
C2 C3 1.530(8) . ?
C2 C7 1.537(8) . ?
C3 C4 1.527(9) . ?
C4 C5 1.519(9) . ?
C5 C6 1.522(9) . ?
C6 C7 1.521(8) . ?
