#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/36/4313614.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_4313614
loop_
_publ_author_name
'Rochelle L. White-Morris'
'Matthias Stender'
'Dino S. Tinti'
'Alan L. Balch'
'Daniel Rios'
'Saeed Attar'
_publ_section_title
;
 New Structural Motifs in the Aggregation of Neutral Gold(I) Complexes:
 Structures and Luminescence from (Alkyl isocyanide)AuCN
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3237
_journal_page_last               3244
_journal_paper_doi               10.1021/ic0206948
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C5.5 H8 Au Cl N2'
_chemical_formula_weight         334.55
_chemical_name_common            (i-PrNC)AuCN*0.5CH2CL2
_chemical_name_systematic
;

?

;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 95.4050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.9649(6)
_cell_length_b                   12.3442(7)
_cell_length_c                   16.9844(10)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.358
_cell_measurement_theta_min      2.48
_cell_volume                     2288.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29753
_diffrn_reflns_theta_full        31.45
_diffrn_reflns_theta_max         31.45
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    19.310
_exptl_absorpt_correction_T_max  0.1598
_exptl_absorpt_correction_T_min  0.0903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS: an empirical absorption program by G. M. Sheldrick

using the method described by Blessing, R. H.; Acta Cryst.

A51, 1995, 33.

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.547
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         7124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+13.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                5910
_reflns_number_total             7124
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0206948_3.cif
_cod_data_source_block           mas107m
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C5.5 H8 Au Cl1 N2'
_cod_database_code               4313614
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.593280(18) 0.520226(15) 0.585905(12) 0.01714(6) Uani 1 1 d . . .
N1 N 0.5883(5) 0.7740(4) 0.5855(3) 0.0235(10) Uani 1 1 d . . .
C1 C 0.5865(5) 0.6818(5) 0.5833(3) 0.0210(11) Uani 1 1 d . . .
Au2 Au 0.362815(18) 0.488891(15) 0.697476(12) 0.01699(6) Uani 1 1 d . . .
C2 C 0.6095(5) 0.3614(5) 0.5977(3) 0.0220(11) Uani 1 1 d . . .
N2 N 0.6189(4) 0.2713(4) 0.6108(3) 0.0195(9) Uani 1 1 d . . .
Au3 Au 0.83648(2) 0.475628(16) 0.473045(12) 0.01856(6) Uani 1 1 d . . .
N3 N 0.3601(4) 0.2355(4) 0.6832(3) 0.0219(9) Uani 1 1 d . . .
C3 C 0.6300(5) 0.1578(4) 0.6328(3) 0.0180(10) Uani 1 1 d . . .
H3A H 0.5801 0.1439 0.6781 0.022 Uiso 1 1 calc R . .
N4 N 0.3286(4) 0.7376(4) 0.7188(3) 0.0190(9) Uani 1 1 d . . .
C4 C 0.5803(6) 0.0881(5) 0.5623(4) 0.0273(12) Uani 1 1 d . . .
H4A H 0.4942 0.1063 0.5475 0.041 Uiso 1 1 calc R . .
H4B H 0.5869 0.0113 0.5768 0.041 Uiso 1 1 calc R . .
H4C H 0.6280 0.1020 0.5173 0.041 Uiso 1 1 calc R . .
N5 N 0.8443(5) 0.2219(4) 0.4710(3) 0.0249(10) Uani 1 1 d . . .
C5 C 0.7630(5) 0.1366(5) 0.6593(4) 0.0245(11) Uani 1 1 d . . .
H5A H 0.7898 0.1852 0.7032 0.037 Uiso 1 1 calc R . .
H5B H 0.8125 0.1495 0.6152 0.037 Uiso 1 1 calc R . .
H5C H 0.7729 0.0612 0.6769 0.037 Uiso 1 1 calc R . .
N6 N 0.8307(4) 0.7284(4) 0.4713(3) 0.0205(9) Uani 1 1 d . . .
C6 C 0.3622(5) 0.3279(4) 0.6884(3) 0.0181(10) Uani 1 1 d . . .
C7 C 0.3453(5) 0.6480(5) 0.7102(4) 0.0224(11) Uani 1 1 d . . .
C8 C 0.2971(5) 0.8496(4) 0.7332(3) 0.0197(10) Uani 1 1 d . . .
H8A H 0.3323 0.8705 0.7876 0.024 Uiso 1 1 calc R . .
C9 C 0.3513(5) 0.9226(5) 0.6733(4) 0.0249(12) Uani 1 1 d . . .
H9A H 0.4392 0.9082 0.6738 0.037 Uiso 1 1 calc R . .
H9B H 0.3385 0.9986 0.6871 0.037 Uiso 1 1 calc R . .
H9C H 0.3109 0.9080 0.6204 0.037 Uiso 1 1 calc R . .
C10 C 0.1575(5) 0.8555(5) 0.7295(4) 0.0230(11) Uani 1 1 d . . .
H10A H 0.1284 0.8070 0.7694 0.034 Uiso 1 1 calc R . .
H10B H 0.1221 0.8334 0.6769 0.034 Uiso 1 1 calc R . .
H10C H 0.1326 0.9300 0.7400 0.034 Uiso 1 1 calc R . .
C11 C 0.8411(5) 0.3147(5) 0.4716(3) 0.0224(11) Uani 1 1 d . . .
C12 C 0.8347(5) 0.6368(5) 0.4733(4) 0.0236(11) Uani 1 1 d . . .
C13 C 0.8226(5) 0.8445(4) 0.4652(4) 0.0225(11) Uani 1 1 d . . .
H13A H 0.7355 0.8644 0.4485 0.027 Uiso 1 1 calc R . .
C14 C 0.8595(6) 0.8960(6) 0.5447(4) 0.0315(14) Uani 1 1 d . . .
H14A H 0.8049 0.8707 0.5832 0.047 Uiso 1 1 calc R . .
H14B H 0.8536 0.9750 0.5398 0.047 Uiso 1 1 calc R . .
H14C H 0.9441 0.8758 0.5624 0.047 Uiso 1 1 calc R . .
C15 C 0.9022(6) 0.8818(5) 0.4008(4) 0.0295(13) Uani 1 1 d . . .
H15A H 0.8718 0.8491 0.3501 0.044 Uiso 1 1 calc R . .
H15B H 0.9871 0.8592 0.4148 0.044 Uiso 1 1 calc R . .
H15C H 0.8986 0.9609 0.3963 0.044 Uiso 1 1 calc R . .
Cl1 Cl 1.0751(4) 0.5689(5) 0.8186(2) 0.0636(15) Uani 0.50 1 d P . .
Cl2 Cl 0.9756(7) 0.3598(4) 0.7065(5) 0.099(2) Uani 0.50 1 d P . .
C16 C 0.9692(14) 0.4865(13) 0.7677(13) 0.051(5) Uani 0.50 1 d P . .
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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 Au1 C1 174.8(2) . . ?
C2 Au1 Au2 83.84(17) . . ?
C1 Au1 Au2 95.75(16) . . ?
N1 C1 Au1 175.7(5) . . ?
C7 Au2 C6 173.8(2) . . ?
C7 Au2 Au1 91.90(17) . . ?
C6 Au2 Au1 93.96(15) . . ?
C7 Au2 Au2 91.89(17) . 2_656 ?
C6 Au2 Au2 92.16(15) . 2_656 ?
Au1 Au2 Au2 67.074(8) . 2_656 ?
N2 C2 Au1 174.5(5) . . ?
C2 N2 C3 176.3(6) . . ?
C11 Au3 C12 178.9(3) . . ?
N2 C3 C5 107.5(4) . . ?
N2 C3 C4 109.0(4) . . ?
C5 C3 C4 113.5(5) . . ?
C7 N4 C8 174.7(6) . . ?
C12 N6 C13 177.3(6) . . ?
N3 C6 Au2 179.1(5) . . ?
N4 C7 Au2 175.9(5) . . ?
N4 C8 C9 109.7(5) . . ?
N4 C8 C10 107.0(4) . . ?
C9 C8 C10 113.4(5) . . ?
N5 C11 Au3 179.7(6) . . ?
N6 C12 Au3 177.7(5) . . ?
N6 C13 C14 110.1(5) . . ?
N6 C13 C15 108.4(5) . . ?
C14 C13 C15 112.8(5) . . ?
C16 Cl1 C16 30.9(9) . 2_756 ?
Cl2 Cl2 C16 70.7(8) 2_756 2_756 ?
Cl2 Cl2 C16 59.5(6) 2_756 . ?
C16 Cl2 C16 30.0(9) 2_756 . ?
C16 C16 Cl1 80.3(19) 2_756 . ?
C16 C16 Cl2 84.7(10) 2_756 2_756 ?
Cl1 C16 Cl2 101.9(10) . 2_756 ?
C16 C16 Cl1 69(2) 2_756 2_756 ?
Cl1 C16 Cl1 101.0(8) . 2_756 ?
Cl2 C16 Cl1 141.1(13) 2_756 2_756 ?
C16 C16 Cl2 65.3(12) 2_756 . ?
Cl1 C16 Cl2 135.4(9) . . ?
Cl2 C16 Cl2 49.8(7) 2_756 . ?
Cl1 C16 Cl2 92.3(11) 2_756 . ?
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 C2 1.977(6) . ?
Au1 C1 1.997(6) . ?
Au1 Au2 3.3209(3) . ?
N1 C1 1.139(8) . ?
Au2 C7 1.988(6) . ?
Au2 C6 1.994(6) . ?
Au2 Au2 3.3500(4) 2_656 ?
C2 N2 1.136(7) . ?
N2 C3 1.452(7) . ?
Au3 C11 1.987(6) . ?
Au3 C12 1.990(6) . ?
N3 C6 1.144(7) . ?
C3 C5 1.507(8) . ?
C3 C4 1.534(8) . ?
N4 C7 1.132(7) . ?
N4 C8 1.452(7) . ?
N5 C11 1.146(8) . ?
N6 C12 1.132(8) . ?
N6 C13 1.438(7) . ?
C8 C9 1.522(8) . ?
C8 C10 1.527(7) . ?
C13 C14 1.513(9) . ?
C13 C15 1.533(9) . ?
Cl1 C16 1.71(2) . ?
Cl1 C16 1.813(19) 2_756 ?
Cl2 Cl2 1.524(16) 2_756 ?
Cl2 C16 1.719(16) 2_756 ?
Cl2 C16 1.88(2) . ?
C16 C16 0.95(3) 2_756 ?
C16 Cl2 1.719(16) 2_756 ?
C16 Cl1 1.813(19) 2_756 ?
