#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:55:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179431 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/28/4332851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4332851
loop_
_publ_author_name
'Yang, Chi'
'Messerschmidt, Marc'
'Coppens, Philip'
'Omary, Mohammad A.'
_publ_section_title
;
 Trinuclear Gold(I) Triazolates:  A New Class of Wide-Band
 Phosphors and Sensors
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6592
_journal_page_last               6594
_journal_paper_doi               10.1021/ic060943i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H42 Au3 N9'
_chemical_formula_sum            'C24 H42 Au3 N9'
_chemical_formula_weight         1047.57
_chemical_name_common            Diisopropyltriazole-gold-trimer
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 97.191(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.037(8)
_cell_length_b                   14.046(5)
_cell_length_c                   18.057(6)
_cell_measurement_reflns_used    2836
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.709
_cell_measurement_theta_min      5.258
_cell_volume                     6300(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11459
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku RU200-BEH'
_exptl_absorpt_coefficient_mu    13.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3888
_refine_diff_density_max         3.408
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.548
_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     277
_refine_ls_number_reflns         7521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.983
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4647
_reflns_number_total             7521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060943isup1.cif
_cod_data_source_block           samelabels
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Au1 Au 1.00781(2) 0.56775(5) 0.15606(4) 0.04661(19) Uani 1 1 d .
Au2 Au 0.91938(3) 0.74719(5) 0.15893(4) 0.0492(2) Uani 1 1 d .
Au3 Au 1.05117(3) 0.79711(5) 0.15531(4) 0.0495(2) Uani 1 1 d .
N9 N 0.9505(7) 1.0376(9) 0.1335(9) 0.061(4) Uani 1 1 d .
C7 C 1.1553(7) 0.6856(11) 0.1417(11) 0.054(4) Uani 1 1 d .
C20 C 0.9166(7) 0.9617(14) 0.1408(11) 0.058(5) Uani 1 1 d .
N8 N 0.8493(6) 0.4768(12) 0.1391(10) 0.065(4) Uani 1 1 d .
C11 C 0.9256(9) 0.3639(14) 0.1334(12) 0.069(5) Uani 1 1 d .
H11 H 0.9602 0.3641 0.1656 0.082 Uiso 1 1 calc R
C21 C 0.8590(10) 0.980(2) 0.1351(17) 0.108(10) Uani 1 1 d .
H21 H 0.8514 0.9117 0.1353 0.130 Uiso 1 1 calc R
N7 N 1.1694(6) 0.5935(11) 0.1314(10) 0.062(4) Uani 1 1 d .
C22 C 0.9993(7) 0.9944(11) 0.1403(11) 0.054(4) Uani 1 1 d .
C12 C 0.8455(7) 0.5741(12) 0.1500(9) 0.049(4) Uani 1 1 d .
C13 C 0.9006(7) 0.4587(12) 0.1422(10) 0.052(4) Uani 1 1 d .
C9 C 1.1281(6) 0.5423(12) 0.1425(9) 0.044(4) Uani 1 1 d .
C23 C 0.8379(19) 0.991(3) 0.195(3) 0.19(2) Uiso 1 1 d .
H23A H 0.8083 1.0349 0.1857 0.291 Uiso 1 1 calc R
H23B H 0.8643 1.0164 0.2328 0.291 Uiso 1 1 calc R
H23C H 0.8252 0.9311 0.2104 0.291 Uiso 1 1 calc R
C4 C 1.1870(8) 0.7730(15) 0.1356(14) 0.073(6) Uani 1 1 d .
H4 H 1.1708 0.8259 0.1603 0.087 Uiso 1 1 calc R
N6 N 0.9967(6) 0.9032(9) 0.1510(9) 0.054(4) Uani 1 1 d .
N1 N 1.1045(6) 0.6888(10) 0.1509(9) 0.060(4) Uani 1 1 d .
N5 N 0.9421(6) 0.8799(12) 0.1477(9) 0.061(4) Uani 1 1 d .
N2 N 1.0842(5) 0.5970(10) 0.1498(7) 0.046(3) Uani 1 1 d .
N3 N 0.9308(6) 0.5377(10) 0.1543(8) 0.053(3) Uani 1 1 d .
N4 N 0.8932(5) 0.6154(10) 0.1570(7) 0.045(3) Uani 1 1 d .
C1 C 1.1235(7) 0.4364(12) 0.1363(11) 0.058(5) Uani 1 1 d .
H1 H 1.0967 0.4151 0.1679 0.070 Uiso 1 1 calc R
C2 C 1.1723(9) 0.3840(18) 0.1574(13) 0.088(7) Uiso 1 1 d .
H2A H 1.1984 0.4011 0.1250 0.133 Uiso 1 1 calc R
H2B H 1.1650 0.3170 0.1531 0.133 Uiso 1 1 calc R
H2C H 1.1861 0.3990 0.2080 0.133 Uiso 1 1 calc R
C3 C 1.1043(11) 0.406(2) 0.0555(14) 0.103(8) Uiso 1 1 d .
H3A H 1.0685 0.4289 0.0409 0.155 Uiso 1 1 calc R
H3B H 1.1043 0.3373 0.0524 0.155 Uiso 1 1 calc R
H3C H 1.1281 0.4312 0.0228 0.155 Uiso 1 1 calc R
C5 C 1.1885(17) 0.794(3) 0.060(2) 0.176(17) Uiso 1 1 d .
H5A H 1.2122 0.7508 0.0398 0.264 Uiso 1 1 calc R
H5B H 1.2013 0.8583 0.0560 0.264 Uiso 1 1 calc R
H5C H 1.1529 0.7888 0.0338 0.264 Uiso 1 1 calc R
C6 C 1.2443(18) 0.761(3) 0.167(2) 0.182(19) Uiso 1 1 d .
H6A H 1.2629 0.8206 0.1642 0.273 Uiso 1 1 calc R
H6B H 1.2608 0.7134 0.1398 0.273 Uiso 1 1 calc R
H6C H 1.2463 0.7424 0.2188 0.273 Uiso 1 1 calc R
C14 C 0.7940(7) 0.6271(15) 0.1451(11) 0.062(5) Uani 1 1 d .
H14 H 0.8007 0.6799 0.1805 0.075 Uiso 1 1 calc R
C15 C 0.8958(13) 0.292(2) 0.1583(18) 0.123(10) Uiso 1 1 d .
H15A H 0.8801 0.3129 0.2013 0.184 Uiso 1 1 calc R
H15B H 0.9186 0.2379 0.1716 0.184 Uiso 1 1 calc R
H15C H 0.8678 0.2739 0.1196 0.184 Uiso 1 1 calc R
C16 C 0.7775(11) 0.671(2) 0.0745(16) 0.113(9) Uiso 1 1 d .
H16A H 0.7474 0.7121 0.0786 0.169 Uiso 1 1 calc R
H16B H 0.7672 0.6226 0.0379 0.169 Uiso 1 1 calc R
H16C H 0.8068 0.7074 0.0597 0.169 Uiso 1 1 calc R
C17 C 0.9384(12) 0.352(2) 0.0540(17) 0.120(10) Uiso 1 1 d .
H17A H 0.9064 0.3340 0.0223 0.180 Uiso 1 1 calc R
H17B H 0.9653 0.3033 0.0527 0.180 Uiso 1 1 calc R
H17C H 0.9518 0.4110 0.0368 0.180 Uiso 1 1 calc R
C18 C 0.7484(10) 0.5718(19) 0.1712(14) 0.092(7) Uiso 1 1 d .
H18A H 0.7420 0.5153 0.1416 0.137 Uiso 1 1 calc R
H18B H 0.7165 0.6104 0.1661 0.137 Uiso 1 1 calc R
H18C H 0.7577 0.5545 0.2227 0.137 Uiso 1 1 calc R
C24 C 1.0520(8) 1.0489(14) 0.1336(11) 0.061(5) Uani 1 1 d .
H24 H 1.0823 1.0087 0.1540 0.073 Uiso 1 1 calc R
C25 C 0.8290(18) 0.990(3) 0.064(3) 0.21(2) Uiso 1 1 d .
H25A H 0.7953 1.0203 0.0692 0.314 Uiso 1 1 calc R
H25B H 0.8223 0.9280 0.0423 0.314 Uiso 1 1 calc R
H25C H 0.8488 1.0277 0.0328 0.314 Uiso 1 1 calc R
C26 C 1.0551(13) 1.145(2) 0.1785(18) 0.123(11) Uiso 1 1 d .
H26A H 1.0385 1.1368 0.2231 0.185 Uiso 1 1 calc R
H26B H 1.0367 1.1939 0.1483 0.185 Uiso 1 1 calc R
H26C H 1.0922 1.1626 0.1915 0.185 Uiso 1 1 calc R
C27 C 1.0550(14) 1.063(3) 0.0527(19) 0.137(12) Uiso 1 1 d .
H27A H 1.0198 1.0777 0.0277 0.206 Uiso 1 1 calc R
H27B H 1.0680 1.0057 0.0319 0.206 Uiso 1 1 calc R
H27C H 1.0792 1.1144 0.0460 0.206 Uiso 1 1 calc R
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N3 Au1 N2 175.8(6)
N3 Au1 Au2 61.0(4)
N2 Au1 Au2 119.3(4)
N4 Au2 N5 172.9(6)
N4 Au2 Au1 60.7(4)
N5 Au2 Au1 120.7(4)
N6 Au3 N1 175.5(7)
C22 N9 C20 101.8(13)
N1 C7 N7 108.9(15)
N1 C7 C4 121.5(16)
N7 C7 C4 129.2(16)
N5 C20 N9 112.8(15)
N5 C20 C21 129(2)
N9 C20 C21 118(2)
C13 N8 C12 105.8(15)
C15 C11 C13 112(2)
C15 C11 C17 115(2)
C13 C11 C17 109.9(19)
C23 C21 C25 122(3)
C23 C21 C20 119(3)
C25 C21 C20 120(3)
C9 N7 C7 106.4(14)
N6 C22 N9 113.2(15)
N6 C22 C24 124.1(15)
N9 C22 C24 122.7(15)
N4 C12 N8 111.7(15)
N4 C12 C14 123.7(16)
N8 C12 C14 124.2(17)
N8 C13 N3 112.1(14)
N8 C13 C11 126.6(18)
N3 C13 C11 121.3(16)
N7 C9 N2 111.8(15)
N7 C9 C1 126.6(15)
N2 C9 C1 120.8(14)
C5 C4 C6 105(3)
C5 C4 C7 109(3)
C6 C4 C7 112(2)
C22 N6 N5 106.9(14)
C22 N6 Au3 133.6(12)
N5 N6 Au3 118.8(10)
C7 N1 N2 109.2(13)
C7 N1 Au3 133.4(12)
N2 N1 Au3 117.1(11)
C20 N5 N6 105.1(14)
C20 N5 Au2 134.1(12)
N6 N5 Au2 120.7(11)
C9 N2 N1 103.1(12)
C9 N2 Au1 133.5(12)
N1 N2 Au1 123.3(10)
C13 N3 N4 105.8(13)
C13 N3 Au1 135.1(11)
N4 N3 Au1 118.5(10)
C12 N4 N3 104.5(13)
C12 N4 Au2 135.5(11)
N3 N4 Au2 119.7(10)
C2 C1 C9 115.7(17)
C2 C1 C3 105.2(19)
C9 C1 C3 111.3(17)
C16 C14 C12 114.9(19)
C16 C14 C18 111(2)
C12 C14 C18 114.2(18)
C27 C24 C22 107.0(19)
C27 C24 C26 113(2)
C22 C24 C26 111.9(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 N3 1.969(14)
Au1 N2 1.973(12)
Au1 Au2 3.3595(12)
Au2 N4 1.963(13)
Au2 N5 1.967(16)
Au3 N6 2.015(12)
Au3 N1 2.032(14)
N9 C22 1.36(2)
N9 C20 1.38(2)
C7 N1 1.31(2)
C7 N7 1.36(2)
C7 C4 1.47(3)
C20 N5 1.31(2)
C20 C21 1.46(3)
N8 C13 1.30(2)
N8 C12 1.38(2)
C11 C15 1.37(3)
C11 C13 1.49(3)
C11 C17 1.52(3)
C21 C23 1.26(5)
C21 C25 1.41(5)
N7 C9 1.29(2)
C22 N6 1.298(19)
C22 C24 1.54(3)
C12 N4 1.32(2)
C12 C14 1.48(2)
C13 N3 1.35(2)
C9 N2 1.36(2)
C9 C1 1.50(2)
C4 C5 1.40(4)
C4 C6 1.49(4)
N6 N5 1.401(19)
N1 N2 1.384(19)
N3 N4 1.446(19)
C1 C2 1.44(3)
C1 C3 1.54(3)
C14 C16 1.43(3)
C14 C18 1.50(3)
C24 C27 1.49(4)
C24 C26 1.57(3)
