#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105775.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_7105775
loop_
_publ_author_name
'Kelly Kilpin'
'Ursula Paul'
'Ai-Lan Lee'
'James Crowley'
_publ_section_title
;
 Gold(I) âClickâ 1,2,3-triazolylidenes: Synthesis, Self-Assembly and
 Catalysis.
;
_journal_name_full               Chem.Commun.
_journal_page_first              328
_journal_paper_doi               10.1039/c0cc02185g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C23 H25 Au N5, F6 Sb'
_chemical_formula_sum            'C23 H25 Au F6 N5 Sb'
_chemical_formula_weight         804.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.367(7)
_cell_angle_beta                 92.615(7)
_cell_angle_gamma                102.371(8)
_cell_formula_units_Z            2
_cell_length_a                   10.8541(15)
_cell_length_b                   10.8554(14)
_cell_length_c                   11.2188(14)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      26.5285
_cell_measurement_theta_min      3.0525
_cell_volume                     1260.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14555
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    6.951
_exptl_absorpt_correction_T_max  0.4428
_exptl_absorpt_correction_T_min  0.1583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0378
_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)+(0.0290P)²+2.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                4182
_reflns_number_total             4677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02185G.TXT
_cod_data_source_block           kjk268
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.8523(7) 0.1310(11) -0.2113(7) 0.066(3) Uani 1 1 d . . .
H1 H 0.8030 0.0622 -0.2720 0.079 Uiso 1 1 calc R . .
C2 C 0.9072(10) 0.2480(15) -0.2413(10) 0.085(4) Uani 1 1 d . . .
H2 H 0.8961 0.2578 -0.3231 0.102 Uiso 1 1 calc R . .
C3 C 0.9754(9) 0.3469(13) -0.1566(12) 0.081(4) Uani 1 1 d . . .
H3 H 1.0111 0.4264 -0.1783 0.097 Uiso 1 1 calc R . .
C4 C 0.9935(9) 0.3329(9) -0.0392(10) 0.061(2) Uani 1 1 d . . .
H4 H 1.0417 0.4032 0.0207 0.073 Uiso 1 1 calc R . .
C5 C 0.9423(7) 0.2170(7) -0.0064(7) 0.0426(17) Uani 1 1 d . . .
H5 H 0.9568 0.2072 0.0750 0.051 Uiso 1 1 calc R . .
C6 C 0.8696(7) 0.1155(7) -0.0942(6) 0.0402(17) Uani 1 1 d . . .
C7 C 0.8169(8) -0.0130(7) -0.0608(7) 0.048(2) Uani 1 1 d . . .
H7A H 0.7402 -0.0585 -0.1163 0.057 Uiso 1 1 calc R . .
H7B H 0.8803 -0.0665 -0.0736 0.057 Uiso 1 1 calc R . .
C8 C 0.6947(7) 0.0611(6) 0.1153(7) 0.0377(17) Uani 1 1 d . . .
C9 C 0.7052(6) 0.0441(6) 0.2349(6) 0.0298(14) Uani 1 1 d . . .
C10 C 0.6372(6) 0.0934(5) 0.3380(6) 0.0294(14) Uani 1 1 d . . .
C11 C 0.5047(6) 0.0631(6) 0.3261(6) 0.0276(13) Uani 1 1 d . . .
H11 H 0.4599 0.0072 0.2540 0.033 Uiso 1 1 calc R . .
C12 C 0.4390(6) 0.1139(6) 0.4186(6) 0.0307(14) Uani 1 1 d . . .
H12 H 0.3491 0.0943 0.4094 0.037 Uiso 1 1 calc R . .
C13 C 0.5039(6) 0.1940(6) 0.5253(6) 0.0314(15) Uani 1 1 d . . .
H13 H 0.4583 0.2277 0.5894 0.038 Uiso 1 1 calc R . .
C14 C 0.6353(6) 0.2244(6) 0.5381(6) 0.0330(15) Uani 1 1 d . . .
H14 H 0.6802 0.2790 0.6107 0.040 Uiso 1 1 calc R . .
C15 C 0.7001(6) 0.1746(6) 0.4443(6) 0.0321(15) Uani 1 1 d . . .
H15 H 0.7900 0.1965 0.4527 0.039 Uiso 1 1 calc R . .
C16 C 0.8415(7) -0.0661(7) 0.3500(7) 0.0414(17) Uani 1 1 d . . .
H16A H 0.8855 -0.1350 0.3221 0.062 Uiso 1 1 calc R . .
H16B H 0.7698 -0.0988 0.3940 0.062 Uiso 1 1 calc R . .
H16C H 0.9002 0.0064 0.4046 0.062 Uiso 1 1 calc R . .
C17 C 0.4067(6) 0.2925(6) -0.0545(6) 0.0297(14) Uani 1 1 d . . .
H17 H 0.3531 0.2444 -0.0070 0.036 Uiso 1 1 calc R . .
C18 C 0.3569(6) 0.3697(6) -0.1150(6) 0.0292(14) Uani 1 1 d . . .
H18 H 0.2707 0.3737 -0.1092 0.035 Uiso 1 1 calc R . .
C19 C 0.4317(6) 0.4442(5) -0.1862(5) 0.0272(14) Uani 1 1 d . . .
C20 C 0.5590(6) 0.4301(6) -0.1879(6) 0.0315(15) Uani 1 1 d . . .
H20 H 0.6162 0.4785 -0.2323 0.038 Uiso 1 1 calc R . .
C21 C 0.5990(6) 0.3481(6) -0.1263(6) 0.0327(15) Uani 1 1 d . . .
H21 H 0.6836 0.3385 -0.1322 0.039 Uiso 1 1 calc R . .
C22 C 0.2566(7) 0.5308(6) -0.2464(7) 0.0387(17) Uani 1 1 d . . .
H22A H 0.2015 0.4456 -0.2801 0.058 Uiso 1 1 calc R . .
H22B H 0.2417 0.5917 -0.2963 0.058 Uiso 1 1 calc R . .
H22C H 0.2379 0.5612 -0.1624 0.058 Uiso 1 1 calc R . .
C23 C 0.4687(8) 0.5959(7) -0.3209(8) 0.050(2) Uani 1 1 d . . .
H23A H 0.5436 0.6509 -0.2698 0.075 Uiso 1 1 calc R . .
H23B H 0.4213 0.6499 -0.3555 0.075 Uiso 1 1 calc R . .
H23C H 0.4953 0.5367 -0.3872 0.075 Uiso 1 1 calc R . .
N1 N 0.7845(6) -0.0008(5) 0.0646(5) 0.0369(14) Uani 1 1 d . . .
N2 N 0.8457(6) -0.0508(5) 0.1402(6) 0.0395(14) Uani 1 1 d . . .
N3 N 0.7947(5) -0.0223(5) 0.2435(6) 0.0363(13) Uani 1 1 d . . .
N4 N 0.5260(5) 0.2796(5) -0.0575(5) 0.0310(12) Uani 1 1 d . . .
N5 N 0.3881(5) 0.5218(5) -0.2467(5) 0.0339(13) Uani 1 1 d . . .
Au1 Au 0.60291(2) 0.16090(2) 0.03061(2) 0.02990(11) Uani 1 1 d . . .
F1 F 0.9710(5) 0.2526(7) 0.2907(5) 0.0877(19) Uani 1 1 d . . .
F2 F 1.1249(8) 0.1419(8) 0.3819(14) 0.187(6) Uani 1 1 d . . .
F3 F 1.2798(5) 0.3577(7) 0.4771(5) 0.095(2) Uani 1 1 d . . .
F4 F 1.1383(10) 0.4772(7) 0.3712(12) 0.177(5) Uani 1 1 d . . .
F5 F 1.2110(6) 0.2897(7) 0.2433(5) 0.111(3) Uani 1 1 d . . .
F6 F 1.0380(5) 0.3237(10) 0.5174(5) 0.144(4) Uani 1 1 d . . .
Sb1 Sb 1.12466(4) 0.31474(4) 0.38200(4) 0.02794(13) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C6 C1 C2 119.7(9) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 121.1(9) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.8(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.4(8) . . ?
C1 C6 C7 120.7(7) . . ?
C5 C6 C7 119.8(7) . . ?
N1 C7 C6 113.4(5) . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 101.1(6) . . ?
N1 C8 Au1 124.0(5) . . ?
C9 C8 Au1 134.3(5) . . ?
N3 C9 C8 107.6(6) . . ?
N3 C9 C10 124.3(6) . . ?
C8 C9 C10 128.1(6) . . ?
C15 C10 C11 118.6(6) . . ?
C15 C10 C9 122.1(6) . . ?
C11 C10 C9 119.2(6) . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C10 121.6(6) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 124.2(6) . . ?
N4 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N5 C19 C18 123.2(6) . . ?
N5 C19 C20 122.3(5) . . ?
C18 C19 C20 114.5(6) . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N4 C21 C20 123.9(6) . . ?
N4 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 N1 C8 115.0(6) . . ?
N2 N1 C7 119.0(6) . . ?
C8 N1 C7 126.0(7) . . ?
N3 N2 N1 103.2(5) . . ?
N2 N3 C9 113.0(6) . . ?
N2 N3 C16 117.7(6) . . ?
C9 N3 C16 129.3(6) . . ?
C17 N4 C21 116.3(6) . . ?
C17 N4 Au1 125.0(4) . . ?
C21 N4 Au1 118.6(5) . . ?
C19 N5 C22 121.0(5) . . ?
C19 N5 C23 121.3(6) . . ?
C22 N5 C23 117.6(6) . . ?
C8 Au1 N4 173.6(2) . . ?
F4 Sb1 F6 96.1(5) . . ?
F4 Sb1 F1 95.7(4) . . ?
F6 Sb1 F1 87.6(3) . . ?
F4 Sb1 F5 89.1(5) . . ?
F6 Sb1 F5 174.8(4) . . ?
F1 Sb1 F5 91.4(3) . . ?
F4 Sb1 F3 91.1(5) . . ?
F6 Sb1 F3 91.5(2) . . ?
F1 Sb1 F3 173.1(3) . . ?
F5 Sb1 F3 88.8(3) . . ?
F4 Sb1 F2 173.5(5) . . ?
F6 Sb1 F2 90.1(5) . . ?
F1 Sb1 F2 86.5(4) . . ?
F5 Sb1 F2 84.8(5) . . ?
F3 Sb1 F2 86.7(4) . . ?
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
C1 C6 1.367(11) . ?
C1 C2 1.395(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.340(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.515(11) . ?
C7 N1 1.453(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.381(9) . ?
C8 C9 1.393(10) . ?
C8 Au1 1.962(8) . ?
C9 N3 1.338(8) . ?
C9 C10 1.474(9) . ?
C10 C15 1.385(9) . ?
C10 C11 1.398(9) . ?
C11 C12 1.378(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.478(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.334(9) . ?
C17 C18 1.357(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(8) . ?
C18 H18 0.9500 . ?
C19 N5 1.327(8) . ?
C19 C20 1.422(9) . ?
C20 C21 1.356(9) . ?
C20 H20 0.9500 . ?
C21 N4 1.343(8) . ?
C21 H21 0.9500 . ?
C22 N5 1.452(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N5 1.462(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N1 N2 1.319(9) . ?
N2 N3 1.318(8) . ?
N4 Au1 2.055(6) . ?
F1 Sb1 1.837(5) . ?
F2 Sb1 1.877(7) . ?
F3 Sb1 1.869(5) . ?
F4 Sb1 1.766(6) . ?
F5 Sb1 1.857(5) . ?
F6 Sb1 1.820(5) . ?
