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#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008066.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_7008066
loop_
_publ_author_name
'Humphrey, Simon M.'
'Mack, Hans-Georg'
'Redshaw, Carl'
'Elsegood, Mark R. J.'
'Young, Kenneth J. H.'
'Mayer, Hermann A.'
'Kaska, William C.'
_publ_section_title
;
 Variable solid state aggregations in a series of (isocyanide)gold(I)
 halides with the novel trimethylamine-isocyanoborane adduct.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              439
_journal_page_last               446
_journal_paper_doi               10.1039/b416392c
_journal_year                    2005
_chemical_formula_moiety         'C8 H22 Au2 B2 Cl2 N4'
_chemical_formula_sum            'C8 H22 Au2 B2 Cl2 N4'
_chemical_formula_weight         660.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   6.3771(2)
_cell_length_b                   15.5012(4)
_cell_length_c                   18.6225(6)
_cell_measurement_reflns_used    24436
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1840.88(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12711
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    16.199
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.320
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.499
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00080(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0503
_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)+(0.0432P)²+36.4370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3433
_reflns_number_total             4165
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b416392c.txt
_cod_data_source_block           new
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7008066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.11743(9) 0.93760(3) 0.84037(3) 0.04278(18) Uani 1 1 d . . .
Au2 Au 0.61856(9) 0.95355(3) 0.84216(3) 0.04077(17) Uani 1 1 d . . .
Cl1 Cl 0.1218(7) 0.9964(3) 0.7286(2) 0.0547(9) Uani 1 1 d . . .
Cl2 Cl 0.6217(8) 1.0469(2) 0.9361(3) 0.0611(10) Uani 1 1 d . . .
C1 C 0.104(3) 0.8896(9) 0.9362(10) 0.052(4) Uani 1 1 d . . .
N1 N 0.091(2) 0.8630(8) 0.9933(8) 0.056(3) Uani 1 1 d . . .
B1 B 0.070(3) 0.8293(11) 1.0710(11) 0.050(4) Uani 1 1 d . . .
H1A H 0.2025 0.8385 1.0974 0.060 Uiso 1 1 calc R . .
H1B H 0.0382 0.7668 1.0707 0.060 Uiso 1 1 calc R . .
N2 N -0.1173(19) 0.8814(6) 1.1089(6) 0.037(2) Uani 1 1 d . . .
C2 C -0.116(4) 0.8530(12) 1.1843(9) 0.073(6) Uani 1 1 d . . .
H2A H -0.2290 0.8822 1.2105 0.109 Uiso 1 1 calc R . .
H2B H 0.0190 0.8673 1.2062 0.109 Uiso 1 1 calc R . .
H2C H -0.1381 0.7904 1.1863 0.109 Uiso 1 1 calc R . .
C3 C -0.324(2) 0.8625(10) 1.0744(10) 0.054(4) Uani 1 1 d . . .
H3A H -0.3199 0.8807 1.0241 0.081 Uiso 1 1 calc R . .
H3B H -0.4348 0.8938 1.0997 0.081 Uiso 1 1 calc R . .
H3C H -0.3516 0.8004 1.0769 0.081 Uiso 1 1 calc R . .
C4 C -0.086(3) 0.9762(9) 1.1049(9) 0.055(4) Uani 1 1 d . . .
H4A H -0.2193 1.0055 1.1143 0.083 Uiso 1 1 calc R . .
H4B H -0.0355 0.9917 1.0569 0.083 Uiso 1 1 calc R . .
H4C H 0.0177 0.9939 1.1409 0.083 Uiso 1 1 calc R . .
C5 C 0.625(3) 0.8745(9) 0.7593(9) 0.047(3) Uani 1 1 d . . .
N3 N 0.630(2) 0.8331(8) 0.7103(7) 0.048(3) Uani 1 1 d . . .
B2 B 0.637(3) 0.7764(13) 0.6456(13) 0.066(6) Uani 1 1 d . A .
H2D H 0.5779 0.8080 0.6041 0.079 Uiso 1 1 calc R . .
H2E H 0.5483 0.7249 0.6541 0.079 Uiso 1 1 calc R . .
N4 N 0.867(2) 0.7463(6) 0.6270(6) 0.043(2) Uani 1 1 d DU . .
C6 C 1.038(7) 0.811(3) 0.631(3) 0.056(11) Uani 0.33(5) 1 d PDU A 1
H6A H 1.0149 0.8557 0.5945 0.084 Uiso 0.33(5) 1 calc PR A 1
H6B H 1.1731 0.7825 0.6218 0.084 Uiso 0.33(5) 1 calc PR A 1
H6C H 1.0399 0.8373 0.6786 0.084 Uiso 0.33(5) 1 calc PR A 1
C7 C 0.909(9) 0.679(3) 0.678(2) 0.051(10) Uani 0.33(5) 1 d PDU A 1
H7A H 0.7937 0.6370 0.6775 0.077 Uiso 0.33(5) 1 calc PR A 1
H7B H 0.9218 0.7037 0.7262 0.077 Uiso 0.33(5) 1 calc PR A 1
H7C H 1.0402 0.6496 0.6653 0.077 Uiso 0.33(5) 1 calc PR A 1
C8 C 0.867(11) 0.704(3) 0.5545(14) 0.041(8) Uani 0.33(5) 1 d PDU A 1
H8A H 0.8584 0.7485 0.5172 0.061 Uiso 0.33(5) 1 calc PR A 1
H8B H 0.7465 0.6654 0.5507 0.061 Uiso 0.33(5) 1 calc PR A 1
H8C H 0.9970 0.6711 0.5484 0.061 Uiso 0.33(5) 1 calc PR A 1
C6X C 0.983(5) 0.8225(13) 0.599(2) 0.057(7) Uani 0.67(5) 1 d PDU A 2
H6X1 H 0.9753 0.8697 0.6337 0.085 Uiso 0.67(5) 1 calc PR A 2
H6X2 H 0.9191 0.8411 0.5534 0.085 Uiso 0.67(5) 1 calc PR A 2
H6X3 H 1.1297 0.8070 0.5905 0.085 Uiso 0.67(5) 1 calc PR A 2
C7X C 0.984(5) 0.7149(19) 0.6884(13) 0.055(6) Uani 0.67(5) 1 d PDU A 2
H7X1 H 0.9795 0.7578 0.7270 0.083 Uiso 0.67(5) 1 calc PR A 2
H7X2 H 1.1305 0.7048 0.6744 0.083 Uiso 0.67(5) 1 calc PR A 2
H7X3 H 0.9224 0.6607 0.7053 0.083 Uiso 0.67(5) 1 calc PR A 2
C8X C 0.859(6) 0.6765(17) 0.5718(15) 0.054(6) Uani 0.67(5) 1 d PDU A 2
H8X1 H 0.7808 0.6272 0.5909 0.080 Uiso 0.67(5) 1 calc PR A 2
H8X2 H 1.0021 0.6584 0.5598 0.080 Uiso 0.67(5) 1 calc PR A 2
H8X3 H 0.7892 0.6982 0.5286 0.080 Uiso 0.67(5) 1 calc PR A 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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 Cl1 177.8(5) . . ?
C1 Au1 Au2 88.5(5) . 1_455 ?
Cl1 Au1 Au2 89.47(12) . 1_455 ?
C1 Au1 Au2 93.8(5) . . ?
Cl1 Au1 Au2 88.07(12) . . ?
Au2 Au1 Au2 171.05(2) 1_455 . ?
C5 Au2 Cl2 177.9(5) . . ?
C5 Au2 Au1 85.5(5) . 1_655 ?
Cl2 Au2 Au1 92.79(13) . 1_655 ?
C5 Au2 Au1 88.0(5) . . ?
Cl2 Au2 Au1 93.78(13) . . ?
Au1 Au2 Au1 171.05(2) 1_655 . ?
N1 C1 Au1 177.9(14) . . ?
C1 N1 B1 178.5(15) . . ?
N1 B1 N2 107.8(12) . . ?
C2 N2 C4 110.1(13) . . ?
C2 N2 C3 110.8(15) . . ?
C4 N2 C3 107.0(11) . . ?
C2 N2 B1 105.4(12) . . ?
C4 N2 B1 112.1(12) . . ?
C3 N2 B1 111.5(12) . . ?
N3 C5 Au2 176.7(14) . . ?
C5 N3 B2 179.0(16) . . ?
N3 B2 N4 112.3(13) . . ?
C7 N4 C7X 30.6(18) . . ?
C7 N4 C6 109(2) . . ?
C7X N4 C6 79(2) . . ?
C7 N4 C6X 136(2) . . ?
C7X N4 C6X 106.9(15) . . ?
C6 N4 C6X 28(2) . . ?
C7 N4 C8X 86(2) . . ?
C7X N4 C8X 108.5(14) . . ?
C6 N4 C8X 123(3) . . ?
C6X N4 C8X 110.4(17) . . ?
C7 N4 C8 106.2(19) . . ?
C7X N4 C8 124(2) . . ?
C6 N4 C8 110(2) . . ?
C6X N4 C8 92(2) . . ?
C8X N4 C8 20.7(15) . . ?
C7 N4 B2 104(2) . . ?
C7X N4 B2 113.9(16) . . ?
C6 N4 B2 118(3) . . ?
C6X N4 B2 107.7(15) . . ?
C8X N4 B2 109.4(17) . . ?
C8 N4 B2 109(3) . . ?
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 1.936(17) . ?
Au1 Cl1 2.273(4) . ?
Au1 Au2 3.1911(8) 1_455 ?
Au1 Au2 3.2055(8) . ?
Au2 C5 1.972(16) . ?
Au2 Cl2 2.270(4) . ?
Au2 Au1 3.1911(8) 1_655 ?
C1 N1 1.14(2) . ?
N1 B1 1.54(2) . ?
B1 N2 1.60(2) . ?
N2 C2 1.471(19) . ?
N2 C4 1.485(17) . ?
N2 C3 1.494(19) . ?
C5 N3 1.115(18) . ?
N3 B2 1.49(2) . ?
B2 N4 1.58(2) . ?
N4 C7 1.44(3) . ?
N4 C7X 1.45(2) . ?
N4 C6 1.48(2) . ?
N4 C6X 1.489(17) . ?
N4 C8X 1.493(17) . ?
N4 C8 1.50(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Au1 Au2 C5 119.2(6) . . . . ?
Cl1 Au1 Au2 C5 -62.0(4) . . . . ?
Au2 Au1 Au2 C5 -136.1(5) 1_455 . . . ?
C1 Au1 Au2 Cl2 -61.9(5) . . . . ?
Cl1 Au1 Au2 Cl2 116.99(15) . . . . ?
Au2 Au1 Au2 Cl2 42.9(3) 1_455 . . . ?
C1 Au1 Au2 Au1 75.3(5) . . . 1_655 ?
Cl1 Au1 Au2 Au1 -105.9(2) . . . 1_655 ?
Au2 Au1 Au2 Au1 180.0 1_455 . . 1_655 ?
Cl1 Au1 C1 N1 -16(58) . . . . ?
Au2 Au1 C1 N1 -39(46) 1_455 . . . ?
Au2 Au1 C1 N1 132(46) . . . . ?
Au1 C1 N1 B1 -15(100) . . . . ?
C1 N1 B1 N2 18(69) . . . . ?
N1 B1 N2 C2 -174.6(15) . . . . ?
N1 B1 N2 C4 -54.7(17) . . . . ?
N1 B1 N2 C3 65.1(16) . . . . ?
Cl2 Au2 C5 N3 -53(37) . . . . ?
Au1 Au2 C5 N3 -89(28) 1_655 . . . ?
Au1 Au2 C5 N3 97(28) . . . . ?
Au2 C5 N3 B2 161(91) . . . . ?
C5 N3 B2 N4 -68(100) . . . . ?
N3 B2 N4 C7 78(3) . . . . ?
N3 B2 N4 C7X 47(2) . . . . ?
N3 B2 N4 C6 -43(4) . . . . ?
N3 B2 N4 C6X -71(2) . . . . ?
N3 B2 N4 C8X 168.6(19) . . . . ?
N3 B2 N4 C8 -169(2) . . . . ?
