#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/62/7006260.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_7006260
loop_
_publ_author_name
'Bartolomé, Camino'
'Carrasco-Rando, Marta'
'Coco, Silverio'
'Cordovilla, Carlos'
'Espinet, Pablo'
'Martín-Alvarez, Jose M.'
_publ_section_title
;
 Gold(i)--carbenes derived from 4-pyridylisocyanide complexes:
 supramolecular macrocycles supported by hydrogen bonds, and
 luminescent behavior
;
_journal_issue                   45
_journal_name_full               'Dalton Transactions'
_journal_page_first              5339
_journal_paper_doi               10.1039/b711430c
_journal_year                    2007
_chemical_formula_sum            'C16 H17 Au F5 N3 O'
_chemical_formula_weight         559.29
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.063(4)
_cell_angle_beta                 109.391(4)
_cell_angle_gamma                115.267(3)
_cell_formula_units_Z            2
_cell_length_a                   9.757(2)
_cell_length_b                   10.193(2)
_cell_length_c                   11.011(2)
_cell_measurement_temperature    298(2)
_cell_volume                     899.5(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4202
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    8.235
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.376755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0164(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2561
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_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)+(0.0576P)²+1.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                2470
_reflns_number_total             2561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711430c.txt
_cod_data_source_block           mcr123
_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_cell_volume        899.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006260
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
Au1 Au 0.28536(3) 0.31281(2) 0.22992(2) 0.04051(18) Uani 1 1 d . . .
C1 C 0.4742(9) 0.5303(8) 0.2927(7) 0.0409(15) Uani 1 1 d . . .
N1 N 0.4486(7) 0.6436(6) 0.2712(6) 0.0409(13) Uani 1 1 d . . .
C2 C 0.2805(9) 0.6180(9) 0.1869(8) 0.0535(19) Uani 1 1 d . . .
H2A H 0.2604 0.6929 0.2269 0.064 Uiso 1 1 calc R . .
H2B H 0.1976 0.5194 0.1828 0.064 Uiso 1 1 calc R . .
C3 C 0.2641(11) 0.6278(11) 0.0461(9) 0.073(3) Uani 1 1 d . . .
H3A H 0.3405 0.7278 0.0495 0.110 Uiso 1 1 calc R . .
H3B H 0.1526 0.6050 -0.0080 0.110 Uiso 1 1 calc R . .
H3C H 0.2889 0.5568 0.0080 0.110 Uiso 1 1 calc R . .
C4 C 0.5753(9) 0.8037(8) 0.3281(7) 0.0458(16) Uani 1 1 d . . .
H4A H 0.5443 0.8614 0.2698 0.055 Uiso 1 1 calc R . .
H4B H 0.6811 0.8154 0.3327 0.055 Uiso 1 1 calc R . .
C5 C 0.5946(11) 0.8650(9) 0.4660(8) 0.064(2) Uani 1 1 d . . .
H5A H 0.4910 0.8564 0.4614 0.096 Uiso 1 1 calc R . .
H5B H 0.6788 0.9690 0.5001 0.096 Uiso 1 1 calc R . .
H5C H 0.6262 0.8086 0.5243 0.096 Uiso 1 1 calc R . .
N2 N 0.6312(7) 0.5642(6) 0.3713(6) 0.0418(13) Uani 1 1 d . . .
H2 H 0.7024 0.6573 0.4121 0.050 Uiso 1 1 calc R . .
C11 C 0.6863(8) 0.4562(8) 0.3908(7) 0.0407(15) Uani 1 1 d . . .
C12 C 0.6371(9) 0.3365(9) 0.2886(8) 0.0551(18) Uani 1 1 d . . .
H12 H 0.5633 0.3206 0.2025 0.066 Uiso 1 1 calc R . .
C13 C 0.7016(11) 0.2403(9) 0.3187(11) 0.073(2) Uani 1 1 d . . .
H13 H 0.6669 0.1580 0.2500 0.088 Uiso 1 1 calc R . .
N3 N 0.8099(9) 0.2570(8) 0.4387(10) 0.072(2) Uani 1 1 d . . .
C14 C 0.8539(10) 0.3724(10) 0.5353(9) 0.061(2) Uani 1 1 d . . .
H14 H 0.9282 0.3852 0.6203 0.073 Uiso 1 1 calc R . .
C15 C 0.7969(9) 0.4750(9) 0.5183(8) 0.0484(17) Uani 1 1 d . . .
H15 H 0.8312 0.5542 0.5897 0.058 Uiso 1 1 calc R . .
C21 C 0.0868(9) 0.1016(9) 0.1788(7) 0.0446(16) Uani 1 1 d . . .
C22 C 0.0990(9) -0.0269(8) 0.1842(7) 0.0454(16) Uani 1 1 d . . .
F1 F 0.2497(6) -0.0222(5) 0.2209(5) 0.0665(12) Uani 1 1 d . . .
C23 C -0.0350(9) -0.1673(8) 0.1547(7) 0.0493(17) Uani 1 1 d . . .
F2 F -0.0174(6) -0.2905(5) 0.1638(6) 0.0790(14) Uani 1 1 d . . .
C24 C -0.1929(9) -0.1822(8) 0.1117(7) 0.0520(18) Uani 1 1 d . . .
F3 F -0.3250(6) -0.3166(5) 0.0821(5) 0.0750(13) Uani 1 1 d . . .
C25 C -0.2096(9) -0.0572(9) 0.1006(7) 0.0526(18) Uani 1 1 d . . .
F4 F -0.3634(6) -0.0709(6) 0.0576(6) 0.0781(15) Uani 1 1 d . . .
C26 C -0.0714(9) 0.0798(8) 0.1347(7) 0.0481(17) Uani 1 1 d . . .
F5 F -0.0980(6) 0.1998(6) 0.1247(6) 0.0724(14) Uani 1 1 d . . .
O1 O 0.9548(7) 0.8464(6) 0.5134(7) 0.0746(17) Uani 1 1 d D . .
H3 H 1.065(5) 0.860(12) 0.562(7) 0.112 Uiso 1 1 d D . .
H4 H 0.946(11) 0.847(14) 0.423(4) 0.112 Uiso 1 1 d 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C1 Au1 C21 174.3(2) . . ?
N1 C1 N2 116.7(6) . . ?
N1 C1 Au1 122.7(5) . . ?
N2 C1 Au1 120.3(5) . . ?
C1 N1 C4 125.3(6) . . ?
C1 N1 C2 120.8(6) . . ?
C4 N1 C2 113.9(5) . . ?
N1 C2 C3 110.9(7) . . ?
N1 C4 C5 111.9(6) . . ?
C1 N2 C11 124.3(6) . . ?
C12 C11 C15 119.1(7) . . ?
C12 C11 N2 122.5(6) . . ?
C15 C11 N2 118.4(7) . . ?
C11 C12 C13 117.5(8) . . ?
N3 C13 C12 124.7(8) . . ?
C14 N3 C13 116.5(7) . . ?
N3 C14 C15 124.2(8) . . ?
C14 C15 C11 117.9(8) . . ?
C26 C21 C22 114.6(7) . . ?
C26 C21 Au1 120.9(5) . . ?
C22 C21 Au1 124.5(5) . . ?
F1 C22 C21 120.7(7) . . ?
F1 C22 C23 115.5(6) . . ?
C21 C22 C23 123.8(7) . . ?
F2 C23 C22 122.0(7) . . ?
F2 C23 C24 119.1(7) . . ?
C22 C23 C24 118.9(7) . . ?
F3 C24 C25 121.1(7) . . ?
F3 C24 C23 120.2(7) . . ?
C25 C24 C23 118.7(7) . . ?
F4 C25 C24 119.0(7) . . ?
F4 C25 C26 121.2(7) . . ?
C24 C25 C26 119.8(7) . . ?
F5 C26 C21 119.6(7) . . ?
F5 C26 C25 116.2(7) . . ?
C21 C26 C25 124.2(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
Au1 C1 2.045(7) . ?
Au1 C21 2.051(8) . ?
C1 N1 1.307(9) . ?
C1 N2 1.353(9) . ?
N1 C4 1.472(9) . ?
N1 C2 1.484(9) . ?
C2 C3 1.521(12) . ?
C4 C5 1.508(11) . ?
N2 C11 1.420(9) . ?
C11 C12 1.373(11) . ?
C11 C15 1.394(10) . ?
C12 C13 1.383(11) . ?
C13 N3 1.331(12) . ?
N3 C14 1.321(12) . ?
C14 C15 1.379(11) . ?
C21 C26 1.363(10) . ?
C21 C22 1.369(11) . ?
C22 F1 1.367(9) . ?
C22 C23 1.379(11) . ?
C23 F2 1.346(9) . ?
C23 C24 1.387(11) . ?
C24 F3 1.335(8) . ?
C24 C25 1.362(11) . ?
C25 F4 1.354(9) . ?
C25 C26 1.368(11) . ?
C26 F5 1.361(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652695
