#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008067.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_7008067
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         'C4 H11 Au B Br N2'
_chemical_formula_sum            'C4 H11 Au B Br N2'
_chemical_formula_weight         374.83
_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     heavy
_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                   6.4334(3)
_cell_length_b                   15.8549(7)
_cell_length_c                   18.7149(8)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.53
_cell_volume                     1908.94(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16755
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.529
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.03, Sheldrick, G.M. (2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.830
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.198
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.503(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4648
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0294
_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)+(0.0435P)²+0.5875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4088
_reflns_number_total             4648
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b416392c.txt
_cod_data_source_block           cr71
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7008067
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 0.88096(4) 0.064679(16) 0.153200(14) 0.03421(8) Uani 1 1 d . . .
Au2 Au 0.37999(4) 0.050447(15) 0.159581(13) 0.03224(8) Uani 1 1 d . . .
Br1 Br 0.87324(12) 0.00419(5) 0.26998(4) 0.04392(18) Uani 1 1 d . . .
Br2 Br 0.37747(13) -0.04746(5) 0.06255(5) 0.0504(2) Uani 1 1 d . . .
C1 C 0.8959(11) 0.1121(5) 0.0572(4) 0.0382(17) Uani 1 1 d . . .
N1 N 0.9137(9) 0.1384(4) 0.0002(4) 0.0403(14) Uani 1 1 d . . .
B1 B 0.9394(13) 0.1738(6) -0.0751(5) 0.041(2) Uani 1 1 d . . .
H1A H 0.9687 0.2350 -0.0731 0.049 Uiso 1 1 calc R . .
H1B H 0.8104 0.1650 -0.1030 0.049 Uiso 1 1 calc R . .
N2 N 1.1274(9) 0.1254(3) -0.1116(3) 0.0346(13) Uani 1 1 d . . .
C2 C 1.1365(16) 0.1535(6) -0.1873(5) 0.059(2) Uani 1 1 d . . .
H2A H 1.2559 0.1271 -0.2109 0.088 Uiso 1 1 calc R . .
H2B H 1.1512 0.2150 -0.1890 0.088 Uiso 1 1 calc R . .
H2C H 1.0083 0.1368 -0.2118 0.088 Uiso 1 1 calc R . .
C3 C 1.3291(12) 0.1456(6) -0.0755(5) 0.053(2) Uani 1 1 d . . .
H3A H 1.3229 0.1277 -0.0254 0.080 Uiso 1 1 calc R . .
H3B H 1.3540 0.2066 -0.0777 0.080 Uiso 1 1 calc R . .
H3C H 1.4425 0.1159 -0.0997 0.080 Uiso 1 1 calc R . .
C4 C 1.1003(12) 0.0317(5) -0.1102(4) 0.0400(16) Uani 1 1 d . . .
H4A H 1.2175 0.0048 -0.1347 0.060 Uiso 1 1 calc R . .
H4B H 0.9704 0.0166 -0.1344 0.060 Uiso 1 1 calc R . .
H4C H 1.0952 0.0122 -0.0605 0.060 Uiso 1 1 calc R . .
C5 C 0.3747(11) 0.1265(4) 0.2426(4) 0.0333(15) Uani 1 1 d . . .
N3 N 0.3699(10) 0.1675(4) 0.2921(3) 0.0376(13) Uani 1 1 d . . .
B2 B 0.3709(16) 0.2150(8) 0.3615(6) 0.065(3) Uani 1 1 d . A .
H2D H 0.4746 0.2610 0.3594 0.078 Uiso 1 1 calc R . .
H2E H 0.4099 0.1765 0.4009 0.078 Uiso 1 1 calc R . .
N4 N 0.1453(9) 0.2534(3) 0.3760(3) 0.0329(13) Uani 1 1 d D . .
C6 C -0.025(2) 0.1928(11) 0.3739(10) 0.050(5) Uani 0.62(2) 1 d PD A 1
H6A H -0.0016 0.1489 0.4098 0.075 Uiso 0.62(2) 1 calc PR A 1
H6B H -0.0318 0.1670 0.3263 0.075 Uiso 0.62(2) 1 calc PR A 1
H6C H -0.1563 0.2218 0.3840 0.075 Uiso 0.62(2) 1 calc PR A 1
C7 C 0.128(3) 0.3240(9) 0.3253(7) 0.050(5) Uani 0.62(2) 1 d PD A 1
H7A H 0.2488 0.3612 0.3305 0.075 Uiso 0.62(2) 1 calc PR A 1
H7B H 0.0007 0.3559 0.3352 0.075 Uiso 0.62(2) 1 calc PR A 1
H7C H 0.1232 0.3020 0.2764 0.075 Uiso 0.62(2) 1 calc PR A 1
C8 C 0.153(2) 0.2912(10) 0.4499(6) 0.035(3) Uani 0.62(2) 1 d PD A 1
H8A H 0.1622 0.2459 0.4855 0.053 Uiso 0.62(2) 1 calc PR A 1
H8B H 0.0276 0.3245 0.4584 0.053 Uiso 0.62(2) 1 calc PR A 1
H8C H 0.2759 0.3276 0.4540 0.053 Uiso 0.62(2) 1 calc PR A 1
C6X C 0.037(4) 0.1772(11) 0.4038(15) 0.042(6) Uani 0.38(2) 1 d PD A 2
H6X1 H 0.0465 0.1317 0.3685 0.063 Uiso 0.38(2) 1 calc PR A 2
H6X2 H -0.1091 0.1906 0.4128 0.063 Uiso 0.38(2) 1 calc PR A 2
H6X3 H 0.1032 0.1591 0.4484 0.063 Uiso 0.38(2) 1 calc PR A 2
C7X C 0.013(3) 0.2795(17) 0.3114(9) 0.045(7) Uani 0.38(2) 1 d PD A 2
H7X1 H 0.0218 0.2357 0.2745 0.068 Uiso 0.38(2) 1 calc PR A 2
H7X2 H 0.0658 0.3328 0.2921 0.068 Uiso 0.38(2) 1 calc PR A 2
H7X3 H -0.1316 0.2865 0.3262 0.068 Uiso 0.38(2) 1 calc PR A 2
C8X C 0.132(4) 0.3233(13) 0.4273(12) 0.043(6) Uani 0.38(2) 1 d PD A 2
H8X1 H 0.2088 0.3720 0.4088 0.064 Uiso 0.38(2) 1 calc PR A 2
H8X2 H 0.1919 0.3058 0.4731 0.064 Uiso 0.38(2) 1 calc PR A 2
H8X3 H -0.0142 0.3389 0.4343 0.064 Uiso 0.38(2) 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'
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 178.1(2) . . ?
C1 Au1 Au2 90.7(2) . 1_655 ?
Br1 Au1 Au2 87.63(2) . 1_655 ?
C1 Au1 Au2 96.3(2) . . ?
Br1 Au1 Au2 85.26(2) . . ?
Au2 Au1 Au2 170.924(12) 1_655 . ?
C5 Au2 Br2 176.96(18) . . ?
C5 Au2 Au1 88.2(2) . 1_455 ?
Br2 Au2 Au1 90.61(2) . 1_455 ?
C5 Au2 Au1 90.2(2) . . ?
Br2 Au2 Au1 91.38(2) . . ?
Au1 Au2 Au1 170.924(12) 1_455 . ?
N1 C1 Au1 176.8(7) . . ?
C1 N1 B1 179.4(9) . . ?
N1 B1 N2 107.6(6) . . ?
C2 N2 C3 109.4(7) . . ?
C2 N2 C4 108.5(6) . . ?
C3 N2 C4 107.8(6) . . ?
C2 N2 B1 107.2(6) . . ?
C3 N2 B1 111.3(6) . . ?
C4 N2 B1 112.5(6) . . ?
N3 C5 Au2 177.2(6) . . ?
C5 N3 B2 174.6(8) . . ?
N3 B2 N4 109.6(7) . . ?
C6 N4 C8X 118.1(13) . . ?
C6 N4 C7 115.2(9) . . ?
C8X N4 C7 81.0(11) . . ?
C6 N4 C6X 28.8(9) . . ?
C8X N4 C6X 110.9(13) . . ?
C7 N4 C6X 143.9(12) . . ?
C6 N4 C8 108.3(9) . . ?
C8X N4 C8 26.2(8) . . ?
C7 N4 C8 107.0(8) . . ?
C6X N4 C8 91.1(12) . . ?
C6 N4 C7X 74.9(11) . . ?
C8X N4 C7X 106.2(11) . . ?
C7 N4 C7X 41.0(9) . . ?
C6X N4 C7X 103.6(12) . . ?
C8 N4 C7X 129.5(10) . . ?
C6 N4 B2 115.3(9) . . ?
C8X N4 B2 116.9(12) . . ?
C7 N4 B2 104.4(9) . . ?
C6X N4 B2 100.0(11) . . ?
C8 N4 B2 106.0(8) . . ?
C7X N4 B2 118.1(10) . . ?
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 1.949(8) . ?
Au1 Br1 2.3871(8) . ?
Au1 Au2 3.2206(4) 1_655 ?
Au1 Au2 3.2331(4) . ?
Au2 C5 1.967(8) . ?
Au2 Br2 2.3890(9) . ?
Au2 Au1 3.2206(4) 1_455 ?
C1 N1 1.152(10) . ?
N1 B1 1.526(11) . ?
B1 N2 1.586(10) . ?
N2 C2 1.486(10) . ?
N2 C3 1.497(10) . ?
N2 C4 1.497(9) . ?
C5 N3 1.132(9) . ?
N3 B2 1.501(12) . ?
B2 N4 1.597(12) . ?
N4 C6 1.458(11) . ?
N4 C8X 1.469(13) . ?
N4 C7 1.473(12) . ?
N4 C6X 1.487(14) . ?
N4 C8 1.508(10) . ?
N4 C7X 1.535(16) . ?
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 -119.7(3) . . . . ?
Br1 Au1 Au2 C5 61.41(19) . . . . ?
Au2 Au1 Au2 C5 100.0(2) 1_655 . . . ?
C1 Au1 Au2 Br2 62.9(2) . . . . ?
Br1 Au1 Au2 Br2 -116.00(3) . . . . ?
Au2 Au1 Au2 Br2 -77.43(9) 1_655 . . . ?
C1 Au1 Au2 Au1 -39.6(2) . . . 1_455 ?
Br1 Au1 Au2 Au1 141.43(9) . . . 1_455 ?
Au2 Au1 Au2 Au1 180.0 1_655 . . 1_455 ?
Br1 Au1 C1 N1 -7(19) . . . . ?
Au2 Au1 C1 N1 22(13) 1_655 . . . ?
Au2 Au1 C1 N1 -153(13) . . . . ?
Au1 C1 N1 B1 -56(90) . . . . ?
C1 N1 B1 N2 71(84) . . . . ?
N1 B1 N2 C2 173.9(7) . . . . ?
N1 B1 N2 C3 -66.5(8) . . . . ?
N1 B1 N2 C4 54.7(9) . . . . ?
Br2 Au2 C5 N3 15(18) . . . . ?
Au1 Au2 C5 N3 82(14) 1_455 . . . ?
Au1 Au2 C5 N3 -107(14) . . . . ?
Au2 C5 N3 B2 32(21) . . . . ?
C5 N3 B2 N4 -125(8) . . . . ?
N3 B2 N4 C6 54.1(13) . . . . ?
N3 B2 N4 C8X -160.4(13) . . . . ?
N3 B2 N4 C7 -73.4(11) . . . . ?
N3 B2 N4 C6X 79.8(14) . . . . ?
N3 B2 N4 C8 173.8(9) . . . . ?
N3 B2 N4 C7X -31.7(16) . . . . ?
