#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000051.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_7000051
loop_
_publ_author_name
'Baker, Murray V.'
'Barnard, Peter J.'
'Brayshaw, Simon K.'
'Hickey, James L.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Synthetic, structural and spectroscopic studies of
 (pseudo)halo(1,3-di-tert-butylimidazol-2-ylidine)gold complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              37
_journal_page_last               43
_journal_paper_doi               10.1039/b412540a
_journal_year                    2005
_chemical_formula_moiety         'C11 H20 Au1 Br1 N2, C4 H8 O'
_chemical_formula_sum            'C15 H28 Au Br N2 O'
_chemical_formula_weight         529.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             04-01-01
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   16.799(4)
_cell_length_b                   12.289(3)
_cell_length_c                   17.633(4)
_cell_measurement_reflns_used    5231
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.31
_cell_volume                     3640.2(15)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .09
_diffrn_reflns_av_sigmaI/netI    .119
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26197
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.277
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .06
_refine_diff_density_max         2.268
_refine_diff_density_min         -2.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .059
_reflns_d_resolution_high        .839
_reflns_d_resolution_low         8.801
_reflns_Friedel_coverage         0
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2117
_reflns_number_total             3217
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b412540a.txt
_cod_data_source_block           sbz006
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_original_formula_sum        'C15 H28 Au1 Br1 N2 O1'
_cod_database_code               7000051
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,+y,1/2-z
1/2-x,1/2+y,+z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au .09232(3) .68487(4) .38610(2) .0202(3) Uani ? ? 1.00000 ? ?
Br .08182(8) .54749(10) .28999(7) .0288(7) Uani ? ? 1.00000 ? ?
C1 .1000(7) .8007(10) .4636(8) .025(7) Uani ? ? 1.00000 ? ?
N2 .1299(6) .9037(8) .4563(6) .023(6) Uani ? ? 1.00000 ? ?
C21 .1693(8) .9478(10) .3860(7) .028(7) Uani ? ? 1.00000 ? ?
C22 .1053(8) .9502(10) .3240(7) .030(8) Uani ? ? 1.00000 ? ?
C23 .2395(9) .8756(10) .3635(8) .037(9) Uani ? ? 1.00000 ? ?
C24 .1966(9) 1.0622(10) .4011(8) .033(8) Uani ? ? 1.00000 ? ?
C3 .1220(8) .9611(10) .5234(6) .023(7) Uani ? ? 1.00000 ? ?
C4 .0885(8) .8930(10) .5757(7) .026(7) Uani ? ? 1.00000 ? ?
N5 .0761(6) .7942(7) .5385(6) .022(6) Uani ? ? 1.00000 ? ?
C51 .0405(8) .6961(9) .5758(7) .022(7) Uani ? ? 1.00000 ? ?
C52 -.0336(8) .6600(10) .5350(7) .028(8) Uani ? ? 1.00000 ? ?
C53 .1020(8) .6048(10) .5761(9) .032(8) Uani ? ? 1.00000 ? ?
C54 .0197(9) .7261(11) .6571(7) .033(8) Uani ? ? 1.00000 ? ?
O01 -.1680(6) .7989(7) .4173(5) .038(6) Uani ? ? 1.00000 ? ?
C02 -.1239(11) .8134(12) .3474(9) .048(10) Uani ? ? 1.00000 ? ?
C03 -.1420(9) .7169(13) .2979(8) .042(9) Uani ? ? 1.00000 ? ?
C04 -.2233(10) .6718(11) .3304(9) .050(10) Uani ? ? 1.00000 ? ?
C05 -.2093(9) .7020(10) .4132(8) .034(8) Uani ? ? 1.00000 ? ?
H22a .06143 .99600 .33935 .04600 Uiso ? ? 1.00000 ? ?
H22b .08507 .87959 .31384 .04600 Uiso ? ? 1.00000 ? ?
H22c .12652 .97995 .27795 .04600 Uiso ? ? 1.00000 ? ?
H23a .27886 .87505 .40304 .05000 Uiso ? ? 1.00000 ? ?
H23b .26423 .90348 .31846 .05000 Uiso ? ? 1.00000 ? ?
H23c .22277 .80311 .35435 .05000 Uiso ? ? 1.00000 ? ?
H24a .23615 1.06463 .43987 .04700 Uiso ? ? 1.00000 ? ?
H24b .15223 1.10680 .41788 .04700 Uiso ? ? 1.00000 ? ?
H24c .21764 1.09501 .35632 .04700 Uiso ? ? 1.00000 ? ?
H3 .13651 1.03500 .53186 .02800 Uiso ? ? 1.00000 ? ?
H4 .07863 .90954 .62798 .03400 Uiso ? ? 1.00000 ? ?
H52a -.07275 .71574 .53438 .03800 Uiso ? ? 1.00000 ? ?
H52b -.05572 .59649 .55825 .03800 Uiso ? ? 1.00000 ? ?
H52c -.02122 .64146 .48290 .03800 Uiso ? ? 1.00000 ? ?
H53a .15088 .63000 .60245 .04600 Uiso ? ? 1.00000 ? ?
H53b .11913 .58705 .52545 .04600 Uiso ? ? 1.00000 ? ?
H53c .08463 .54208 .60080 .04600 Uiso ? ? 1.00000 ? ?
H54a .06596 .74971 .68436 .04900 Uiso ? ? 1.00000 ? ?
H54b -.00250 .66499 .68372 .04900 Uiso ? ? 1.00000 ? ?
H54c -.01875 .78396 .65870 .04900 Uiso ? ? 1.00000 ? ?
H02a -.06794 .82047 .35634 .06100 Uiso ? ? 1.00000 ? ?
H02b -.14034 .88083 .32151 .06100 Uiso ? ? 1.00000 ? ?
H03a -.10089 .66354 .30174 .05300 Uiso ? ? 1.00000 ? ?
H03b -.14689 .73697 .24517 .05300 Uiso ? ? 1.00000 ? ?
H04a -.22981 .59521 .32161 .06100 Uiso ? ? 1.00000 ? ?
H04b -.26877 .70803 .30816 .06100 Uiso ? ? 1.00000 ? ?
H05a -.26099 .70881 .43840 .04300 Uiso ? ? 1.00000 ? ?
H05b -.18149 .64458 .43799 .04300 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 120 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 224 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Au ? 0 8 -2.688 8.798 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 8 -.374 2.456 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 16 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br Au C1 . . . 178.6(4) ?
Au C1 N2 . . . 128.7(9) ?
Au C1 N5 . . . 126.8(9) ?
N2 C1 N5 . . . 104.5(10) ?
C1 N2 C21 . . . 124.9(10) ?
C1 N2 C3 . . . 110.9(10) ?
C21 N2 C3 . . . 124.2(10) ?
N2 C21 C22 . . . 106.6(10) ?
N2 C21 C23 . . . 110.1(10) ?
N2 C21 C24 . . . 108.9(10) ?
C22 C21 C23 . . . 111.5(11) ?
C22 C21 C24 . . . 108.8(10) ?
C23 C21 C24 . . . 110.7(11) ?
C21 C22 H22a . . . 110.2 ?
C21 C22 H22b . . . 111.6 ?
C21 C22 H22c . . . 110.5 ?
H22a C22 H22b . . . 108.2 ?
H22a C22 H22c . . . 107.4 ?
H22b C22 H22c . . . 108.8 ?
C21 C23 H23a . . . 110.3 ?
C21 C23 H23b . . . 110.0 ?
C21 C23 H23c . . . 111.2 ?
H23a C23 H23b . . . 107.7 ?
H23a C23 H23c . . . 108.7 ?
H23b C23 H23c . . . 108.9 ?
C21 C24 H24a . . . 111.7 ?
C21 C24 H24b . . . 110.3 ?
C21 C24 H24c . . . 111.1 ?
H24a C24 H24b . . . 107.4 ?
H24a C24 H24c . . . 108.8 ?
H24b C24 H24c . . . 107.3 ?
N2 C3 C4 . . . 107.8(10) ?
N2 C3 H3 . . . 126.6 ?
C4 C3 H3 . . . 125.6 ?
C3 C4 N5 . . . 106.1(10) ?
C3 C4 H4 . . . 126.3 ?
N5 C4 H4 . . . 127.5 ?
C1 N5 C4 . . . 110.7(9) ?
C1 N5 C51 . . . 125.6(9) ?
C4 N5 C51 . . . 123.7(10) ?
N5 C51 C52 . . . 110.9(10) ?
N5 C51 C53 . . . 108.9(10) ?
N5 C51 C54 . . . 108.1(10) ?
C52 C51 C53 . . . 110.2(10) ?
C52 C51 C54 . . . 109.4(11) ?
C53 C51 C54 . . . 109.3(11) ?
C51 C52 H52a . . . 111.4 ?
C51 C52 H52b . . . 110.9 ?
C51 C52 H52c . . . 110.2 ?
H52a C52 H52b . . . 109.0 ?
H52a C52 H52c . . . 107.9 ?
H52b C52 H52c . . . 107.4 ?
C51 C53 H53a . . . 109.4 ?
C51 C53 H53b . . . 111.4 ?
C51 C53 H53c . . . 113.5 ?
H53a C53 H53b . . . 104.9 ?
H53a C53 H53c . . . 107.4 ?
H53b C53 H53c . . . 109.8 ?
C51 C54 H54a . . . 111.0 ?
C51 C54 H54b . . . 111.1 ?
C51 C54 H54c . . . 111.2 ?
H54a C54 H54b . . . 107.9 ?
H54a C54 H54c . . . 107.9 ?
H54b C54 H54c . . . 107.7 ?
C02 O01 C05 . . . 108.6(10) ?
O01 C02 C03 . . . 107.1(12) ?
O01 C02 H02a . . . 112.0 ?
O01 C02 H02b . . . 110.7 ?
C03 C02 H02a . . . 111.4 ?
C03 C02 H02b . . . 109.7 ?
H02a C02 H02b . . . 105.9 ?
C02 C03 C04 . . . 103.9(12) ?
C02 C03 H03a . . . 110.8 ?
C02 C03 H03b . . . 112.1 ?
C04 C03 H03a . . . 111.0 ?
C04 C03 H03b . . . 111.3 ?
H03a C03 H03b . . . 107.7 ?
C03 C04 C05 . . . 97.4(12) ?
C03 C04 H04a . . . 112.6 ?
C03 C04 H04b . . . 112.0 ?
C05 C04 H04a . . . 114.2 ?
C05 C04 H04b . . . 113.4 ?
H04a C04 H04b . . . 107.2 ?
O01 C05 C04 . . . 109.7(11) ?
O01 C05 H05a . . . 110.3 ?
O01 C05 H05b . . . 111.6 ?
C04 C05 H05a . . . 108.6 ?
C04 C05 H05b . . . 109.6 ?
H05a C05 H05b . . . 106.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au Br . . 2.3987(13) ?
Au C1 . . 1.977(13) ?
C1 N2 . . 1.368(15) ?
C1 N5 . . 1.384(16) ?
N2 C21 . . 1.507(16) ?
N2 C3 . . 1.383(15) ?
C21 C22 . . 1.534(18) ?
C21 C23 . . 1.53(2) ?
C21 C24 . . 1.503(18) ?
C22 H22a . . .966 ?
C22 H22b . . .949 ?
C22 H22c . . .959 ?
C23 H23a . . .962 ?
C23 H23b . . .960 ?
C23 H23c . . .947 ?
C24 H24a . . .953 ?
C24 H24b . . .972 ?
C24 H24c . . .955 ?
C3 C4 . . 1.367(17) ?
C3 H3 . . .952 ?
C4 N5 . . 1.396(15) ?
C4 H4 . . .958 ?
N5 C51 . . 1.497(15) ?
C51 C52 . . 1.505(19) ?
C51 C53 . . 1.525(18) ?
C51 C54 . . 1.521(18) ?
C52 H52a . . .950 ?
C52 H52b . . .956 ?
C52 H52c . . .969 ?
C53 H53a . . .993 ?
C53 H53b . . .964 ?
C53 H53c . . .932 ?
C54 H54a . . .958 ?
C54 H54b . . .961 ?
C54 H54c . . .961 ?
O01 C02 . . 1.45(2) ?
O01 C05 . . 1.380(16) ?
C02 C03 . . 1.50(2) ?
C02 H02a . . .957 ?
C02 H02b . . .986 ?
C03 C04 . . 1.58(2) ?
C03 H03a . . .954 ?
C03 H03b . . .966 ?
C04 C05 . . 1.52(2) ?
C04 H04a . . .960 ?
C04 H04b . . .967 ?
C05 H05a . . .978 ?
C05 H05b . . .952 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652558
