#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:56:09 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180161 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/57/7105773.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_7105773
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 H16 N3 P F6'
_chemical_formula_sum            'C16 H16 F6 N3 P'
_chemical_formula_weight         395.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.548(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3316(6)
_cell_length_b                   15.3693(13)
_cell_length_c                   17.6088(16)
_cell_measurement_reflns_used    5295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.345
_cell_volume                     1689.8(3)
_computing_data_reduction        Unknown
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21123
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0039(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0514
_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)+(0.0743P)²+0.4836P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                2733
_reflns_number_total             3454
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CC02185G.TXT
_cod_data_source_block           KJK171M
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               7105773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3085(3) 0.09269(13) 0.39731(12) 0.0229(5) Uani 1 1 d . . .
H1 H 0.2230 0.0701 0.3522 0.027 Uiso 1 1 calc R . .
C2 C 0.2200(4) 0.14955(14) 0.44396(13) 0.0262(5) Uani 1 1 d . . .
H2 H 0.0740 0.1663 0.4308 0.031 Uiso 1 1 calc R . .
C3 C 0.3445(4) 0.18214(14) 0.50995(13) 0.0277(5) Uani 1 1 d . . .
H3 H 0.2834 0.2212 0.5420 0.033 Uiso 1 1 calc R . .
C4 C 0.5556(4) 0.15836(14) 0.52937(13) 0.0282(5) Uani 1 1 d . . .
H4 H 0.6401 0.1808 0.5748 0.034 Uiso 1 1 calc R . .
C5 C 0.6456(4) 0.10112(13) 0.48212(12) 0.0248(5) Uani 1 1 d . . .
H5 H 0.7917 0.0847 0.4953 0.030 Uiso 1 1 calc R . .
C6 C 0.5222(3) 0.06830(13) 0.41613(11) 0.0202(4) Uani 1 1 d . . .
C7 C 0.6142(3) 0.00513(13) 0.36468(12) 0.0232(5) Uani 1 1 d . . .
H7A H 0.7505 -0.0188 0.3926 0.028 Uiso 1 1 calc R . .
H7B H 0.5133 -0.0439 0.3515 0.028 Uiso 1 1 calc R . .
C8 C 0.5470(3) 0.03781(13) 0.22052(11) 0.0203(4) Uani 1 1 d . . .
H8 H 0.4261 0.0016 0.2045 0.024 Uiso 1 1 calc R . .
C9 C 0.6483(3) 0.08993(12) 0.17496(12) 0.0194(4) Uani 1 1 d . . .
C10 C 0.6119(3) 0.10473(12) 0.09115(12) 0.0216(5) Uani 1 1 d . . .
C11 C 0.4220(4) 0.14159(14) 0.05433(13) 0.0261(5) Uani 1 1 d . . .
H11 H 0.3146 0.1578 0.0835 0.031 Uiso 1 1 calc R . .
C12 C 0.3880(4) 0.15489(14) -0.02447(13) 0.0294(5) Uani 1 1 d . . .
H12 H 0.2576 0.1799 -0.0494 0.035 Uiso 1 1 calc R . .
C13 C 0.5453(4) 0.13156(14) -0.06685(13) 0.0326(6) Uani 1 1 d . . .
H13 H 0.5228 0.1411 -0.1209 0.039 Uiso 1 1 calc R . .
C14 C 0.7345(4) 0.09450(14) -0.03084(14) 0.0336(6) Uani 1 1 d . . .
H14 H 0.8414 0.0786 -0.0602 0.040 Uiso 1 1 calc R . .
C15 C 0.7689(4) 0.08047(14) 0.04800(13) 0.0287(5) Uani 1 1 d . . .
H15 H 0.8985 0.0545 0.0726 0.034 Uiso 1 1 calc R . .
C16 C 0.9681(4) 0.19276(14) 0.20947(13) 0.0284(5) Uani 1 1 d . . .
H16A H 1.0473 0.2145 0.2583 0.043 Uiso 1 1 calc R . .
H16B H 0.8956 0.2413 0.1799 0.043 Uiso 1 1 calc R . .
H16C H 1.0680 0.1652 0.1799 0.043 Uiso 1 1 calc R . .
N1 N 0.6534(3) 0.04818(10) 0.29296(9) 0.0200(4) Uani 1 1 d . . .
N2 N 0.8128(3) 0.10354(11) 0.29680(10) 0.0215(4) Uani 1 1 d . . .
N3 N 0.8085(3) 0.12865(10) 0.22492(10) 0.0198(4) Uani 1 1 d . . .
F1 F -0.2177(2) -0.13914(9) 0.24117(9) 0.0397(4) Uani 1 1 d . . .
F2 F 0.0528(2) -0.08765(9) 0.32835(8) 0.0389(4) Uani 1 1 d . . .
F3 F 0.2933(2) -0.13709(8) 0.25752(8) 0.0315(3) Uani 1 1 d . . .
F4 F 0.0238(3) -0.18934(10) 0.17004(8) 0.0459(4) Uani 1 1 d . . .
F5 F 0.0272(2) -0.04720(9) 0.20417(9) 0.0411(4) Uani 1 1 d . . .
F6 F 0.0509(2) -0.22954(8) 0.29450(8) 0.0338(4) Uani 1 1 d . . .
P1 P 0.03653(9) -0.13903(3) 0.24893(3) 0.02082(19) 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'
P P 0.1023 0.0942 '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
C2 C1 C6 120.3(2) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 121.24(19) . . ?
C1 C6 C7 119.18(18) . . ?
N1 C7 C6 111.10(16) . . ?
N1 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C9 106.02(18) . . ?
N1 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
N3 C9 C8 104.38(18) . . ?
N3 C9 C10 123.71(18) . . ?
C8 C9 C10 131.90(19) . . ?
C11 C10 C15 119.6(2) . . ?
C11 C10 C9 120.68(19) . . ?
C15 C10 C9 119.74(19) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
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 . . ?
N2 N1 C8 112.60(17) . . ?
N2 N1 C7 118.77(17) . . ?
C8 N1 C7 128.63(17) . . ?
N1 N2 N3 104.29(16) . . ?
N2 N3 C9 112.71(17) . . ?
N2 N3 C16 117.94(17) . . ?
C9 N3 C16 129.34(18) . . ?
F4 P1 F1 91.19(8) . . ?
F4 P1 F2 179.11(9) . . ?
F1 P1 F2 89.62(8) . . ?
F4 P1 F6 90.33(8) . . ?
F1 P1 F6 90.84(7) . . ?
F2 P1 F6 90.04(8) . . ?
F4 P1 F3 89.71(8) . . ?
F1 P1 F3 178.90(8) . . ?
F2 P1 F3 89.48(8) . . ?
F6 P1 F3 89.80(7) . . ?
F4 P1 F5 90.35(8) . . ?
F1 P1 F5 90.25(7) . . ?
F2 P1 F5 89.26(8) . . ?
F6 P1 F5 178.71(8) . . ?
F3 P1 F5 89.11(7) . . ?
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 C2 1.380(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(3) . ?
C7 N1 1.483(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.350(3) . ?
C8 C9 1.367(3) . ?
C8 H8 0.9500 . ?
C9 N3 1.364(3) . ?
C9 C10 1.473(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N3 1.469(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 N2 1.313(2) . ?
N2 N3 1.319(2) . ?
F1 P1 1.5928(14) . ?
F2 P1 1.5943(14) . ?
F3 P1 1.6079(13) . ?
F4 P1 1.5803(15) . ?
F5 P1 1.6128(13) . ?
F6 P1 1.6009(13) . ?
