#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:56:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105774.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_7105774
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         'C16 H15 Au Cl N3'
_chemical_formula_sum            'C16 H15 Au Cl N3'
_chemical_formula_weight         481.73
_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     direct
_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            4
_cell_length_a                   7.6316(10)
_cell_length_b                   7.8947(9)
_cell_length_c                   25.267(4)
_cell_measurement_reflns_used    5960
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.422
_cell_measurement_theta_min      2.788
_cell_volume                     1522.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28911
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    9.835
_exptl_absorpt_correction_T_max  0.5460
_exptl_absorpt_correction_T_min  0.1505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0139P)²+1.5415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                2969
_reflns_number_total             3141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02185G.TXT
_cod_data_source_block           kjk183
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        1522.3(3)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7105774
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 0.411651(16) 0.494769(19) 0.096379(5) 0.01488(5) Uani 1 1 d . . .
Cl1 Cl 0.28291(14) 0.75674(12) 0.09082(5) 0.0238(2) Uani 1 1 d . . .
N3 N 0.6503(4) 0.0255(4) 0.07894(12) 0.0126(7) Uani 1 1 d . . .
N2 N 0.6642(4) 0.0384(4) 0.13066(13) 0.0161(8) Uani 1 1 d . . .
N1 N 0.5895(5) 0.1865(4) 0.14093(13) 0.0152(7) Uani 1 1 d . . .
C9 C 0.5674(5) 0.1591(5) 0.05588(16) 0.0136(8) Uani 1 1 d . . .
C8 C 0.5268(5) 0.2697(5) 0.09753(17) 0.0145(8) Uani 1 1 d . . .
C4 C 0.1368(5) 0.0215(6) 0.22182(16) 0.0215(9) Uani 1 1 d . . .
H4 H 0.0599 -0.0557 0.2048 0.026 Uiso 1 1 calc R . .
C6 C 0.4037(6) 0.1810(5) 0.22145(16) 0.0162(8) Uani 1 1 d . . .
C7 C 0.5746(6) 0.2370(5) 0.19633(16) 0.0193(9) Uani 1 1 d . . .
H7A H 0.5839 0.3618 0.1988 0.023 Uiso 1 1 calc R . .
H7B H 0.6735 0.1876 0.2165 0.023 Uiso 1 1 calc R . .
C3 C 0.0945(6) 0.0853(5) 0.27079(17) 0.0239(10) Uani 1 1 d . . .
H3 H -0.0126 0.0537 0.2872 0.029 Uiso 1 1 calc R . .
C5 C 0.2917(6) 0.0695(5) 0.19719(16) 0.0199(9) Uani 1 1 d . . .
H5 H 0.3202 0.0249 0.1633 0.024 Uiso 1 1 calc R . .
C1 C 0.3625(6) 0.2417(5) 0.27158(18) 0.0240(10) Uani 1 1 d . . .
H1 H 0.4412 0.3158 0.2893 0.029 Uiso 1 1 calc R . .
C16 C 0.7302(6) -0.1227(5) 0.05360(17) 0.0189(9) Uani 1 1 d . . .
H16A H 0.8407 -0.1501 0.0714 0.028 Uiso 1 1 calc R . .
H16B H 0.7531 -0.0976 0.0162 0.028 Uiso 1 1 calc R . .
H16C H 0.6502 -0.2195 0.0562 0.028 Uiso 1 1 calc R . .
C2 C 0.2069(6) 0.1947(5) 0.29593(18) 0.0248(10) Uani 1 1 d . . .
H2 H 0.1782 0.2382 0.3299 0.030 Uiso 1 1 calc R . .
C11 C 0.5763(5) 0.3252(5) -0.02646(16) 0.0146(8) Uani 1 1 d . . .
H11 H 0.6197 0.4188 -0.0068 0.018 Uiso 1 1 calc R . .
C15 C 0.4684(5) 0.0393(5) -0.03004(16) 0.0151(9) Uani 1 1 d . . .
H15 H 0.4387 -0.0637 -0.0128 0.018 Uiso 1 1 calc R . .
C10 C 0.5367(5) 0.1745(5) -0.00084(16) 0.0137(9) Uani 1 1 d . . .
C14 C 0.4442(5) 0.0551(5) -0.08394(16) 0.0169(9) Uani 1 1 d . . .
H14 H 0.3973 -0.0369 -0.1036 0.020 Uiso 1 1 calc R . .
C12 C 0.5529(5) 0.3398(5) -0.08069(16) 0.0169(9) Uani 1 1 d . . .
H12 H 0.5815 0.4429 -0.0980 0.020 Uiso 1 1 calc R . .
C13 C 0.4880(5) 0.2051(5) -0.10974(17) 0.0180(9) Uani 1 1 d . . .
H13 H 0.4734 0.2148 -0.1470 0.022 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'
Cl Cl 0.1484 0.1585 '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
C8 Au1 Cl1 177.18(12) . . ?
N2 N3 C9 113.8(3) . . ?
N2 N3 C16 117.5(3) . . ?
C9 N3 C16 128.7(3) . . ?
N3 N2 N1 103.2(3) . . ?
N2 N1 C8 114.7(3) . . ?
N2 N1 C7 117.5(3) . . ?
C8 N1 C7 127.7(3) . . ?
N3 C9 C8 105.3(3) . . ?
N3 C9 C10 124.1(3) . . ?
C8 C9 C10 130.6(4) . . ?
N1 C8 C9 103.0(3) . . ?
N1 C8 Au1 126.8(3) . . ?
C9 C8 Au1 130.2(3) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 122.4(4) . . ?
C1 C6 C7 118.4(4) . . ?
N1 C7 C6 112.9(3) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
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 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 C9 119.7(3) . . ?
C15 C10 C9 121.0(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
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 C8 1.982(4) . ?
Au1 Cl1 2.2940(10) . ?
N3 N2 1.315(4) . ?
N3 C9 1.361(5) . ?
N3 C16 1.467(5) . ?
N2 N1 1.326(4) . ?
N1 C8 1.365(5) . ?
N1 C7 1.460(5) . ?
C9 C8 1.402(5) . ?
C9 C10 1.457(6) . ?
C4 C3 1.374(6) . ?
C4 C5 1.388(6) . ?
C4 H4 0.9500 . ?
C6 C5 1.371(6) . ?
C6 C1 1.390(6) . ?
C6 C7 1.517(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 C2 1.373(6) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C1 C2 1.388(6) . ?
C1 H1 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 H2 0.9500 . ?
C11 C12 1.387(6) . ?
C11 C10 1.388(5) . ?
C11 H11 0.9500 . ?
C15 C14 1.380(5) . ?
C15 C10 1.398(5) . ?
C15 H15 0.9500 . ?
C14 C13 1.392(6) . ?
C14 H14 0.9500 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
