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#$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000593
loop_
_publ_author_name
'Britten, J. F.'
'Lock, C. J. L.'
'Wang, Z.'
_publ_section_title
;
 Bis(4,5-dimethylimidazol-2-ylidene)gold(I) chloride hydrate: an
 unexpected product from the reaction of
 tris(4,5-dimethylimidazol-2-yl)phosphine and tetrachloroauric acid
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1600
_journal_page_last               1603
_journal_paper_doi               10.1107/S0108270192001513
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H16 Au1 N4,Cl1,H2 O1'
_chemical_formula_sum            'C10 H18 Au Cl N4 O'
_chemical_formula_weight         442.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.98(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.692(2)
_cell_length_b                   11.351(2)
_cell_length_c                   16.890(3)
_cell_volume                     1460.4(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.25
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      2.01
_exptl_crystal_F_000             840
_cod_data_source_file            br0015.cif
_cod_data_source_block           br0015a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H18 Au1 Cl1 N4 O1'
_cod_database_code               2000593
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Au .04822(3) .09673(2) .430480(10) .0520(10)
N(1) -.1228(7) -.0974(4) .3230(3) .055(2)
C(2) .0209(8) -.0389(5) .3531(3) .051(2)
N(3) .1496(8) -.0874(4) .3166(3) .063(2)
C(4) .0870(9) -.1784(6) .2663(4) .061(2)
C(5) -.0869(8) -.1847(5) .2690(3) .055(2)
C(1) .2006(12) -.2458(8) .2192(5) .094(4)
C(3) -.2288(10) -.2625(7) .2273(4) .079(3)
N(1a) .2306(7) .2975(5) .5250(3) .053(2)
C(2a) .0833(8) .2394(5) .5020(3) .061(2)
N(3a) -.0371(7) .2990(5) .5351(3) .061(2)
C(4a) .0385(10) .3941(6) .5799(4) .064(2)
C(5a) .2054(11) .3938(6) .5730(4) .069(3)
C(1a) -.0700(12) .4759(7) .6239(5) .093(3)
C(3a) .3554(12) .4731(8) .6046(4) .099(4)
Cl(1) .5840(3) .2016(2) .48850(10) .0710(10)
O(1) .5840(3) .2016(2) .48850(10) .0710(10)
Cl(2) .5300(4) -.0263(3) .3719(2) .0810(10)
O(2) .5300(7) -.0263(3) .3719(2) .0810(10)
H(1a) -.230 -.082 .336 ?
H(3a) .263 -.065 .326 ?
H(1b) .133 -.307 .187 ?
H(1c) .254 -.193 .185 ?
H(1d) .291 -.284 .255 ?
H(3b) -.178 -.316 .193 ?
H(3c) -.283 -.306 .266 ?
H(3d) -.315 -.215 .196 ?
H(1aa) .335 .277 .511 ?
H(3aa) -.152 .282 .528 ?
H(1ab) .002 .535 .653 ?
H(1ac) -.158 .513 .586 ?
H(1ad) -.126 .430 .661 ?
H(3ab) .310 .533 .636 ?
H(3ac) .446 .430 .637 ?
H(3ad) .404 .510 .561 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) C(5) C(3) 121.7(6)
C(2a) N(1a) C(5a) 112.4(6)
Au C(2a) N(3a) 128.1(4)
C(2a) N(3a) C(4a) 111.0(6)
N(3a) C(4a) C(1a) 121.6(7)
N(1a) C(5a) C(4a) 105.8(6)
C(4a) C(5a) C(3a) 133.1(7)
C(2) Au C(2a) 175.8(2)
Au C(2) N(1) 129.6(5)
N(1) C(2) N(3) 104.2(5)
N(3) C(4) C(5) 106.4(6)
C(5) C(4) C(1) 131.0(6)
C(4) C(5) C(3) 132.6(6)
Au C(2a) N(1a) 128.0(5)
N(1a) C(2a) N(3a) 104.0(5)
N(3a) C(4a) C(5a) 106.8(6)
C(5a) C(4a) C(1a) 131.5(7)
N(1a) C(5a) C(3a) 121.1(7)
C(2) N(1) C(5) 111.9(5)
Au C(2) N(3) 126.1(4)
C(2) N(3) C(4) 111.7(5)
N(3) C(4) C(1) 122.6(6)
N(1) C(5) C(4) 105.7(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au C(2) 2.012(6)
N(1) C(5) 1.400(8)
N(3) C(4) 1.381(8)
C(4) C(1) 1.480(10)
N(1a) C(2a) 1.322(8)
C(2a) N(3a) 1.331(8)
C(4a) C(5a) 1.310(10)
C(5a) C(3a) 1.500(10)
Au C(2a) 2.016(6)
N(1) C(2) 1.328(7)
C(2) N(3) 1.353(9)
C(4) C(5) 1.347(9)
C(5) C(3) 1.500(10)
N(1a) C(5a) 1.390(9)
N(3a) C(4a) 1.398(8)
C(4a) C(1a) 1.510(10)