#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304658.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_4304658
loop_
_publ_author_name
'Camino Bartolomé'
'Marta Carrasco-Rando'
'Silverio Coco'
'Carlos Cordovilla'
'Jose M. Martín-Alvarez'
'Pablo Espinet'
_publ_contact_author
;
 Jose M. Martin-Alvarez
 Departamento de Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47005
 Valladolid
 Spain
;
_publ_contact_author_email       jmmartin@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_phone       '+34 983 423232'
_publ_section_title
;
Luminescent Gold(I) Carbenes from 2-Pyridylisocyanide Complexes: Structural
Consequences of Intramolecular versus Intermolecular Hydrogen-Bonding
Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1616
_journal_page_last               1624
_journal_paper_doi               10.1021/ic702201e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H28 Au2 F10 N6 O2'
_chemical_formula_weight         1160.58
_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                94.708(5)
_cell_angle_beta                 103.213(5)
_cell_angle_gamma                97.937(5)
_cell_formula_units_Z            1
_cell_length_a                   7.5507(17)
_cell_length_b                   11.149(3)
_cell_length_c                   11.602(3)
_cell_measurement_temperature    298(2)
_cell_volume                     935.2(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5235
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    7.927
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(G.M. Sheldrick, SADABS, 1996)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0322
_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)+(0.0393P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                2918
_reflns_number_total             3423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702201e-file001_1.cif
_cod_data_source_block           10
_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_database_code               4304658
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 0.32081(4) 0.24932(2) 0.715125(18) 0.04454(10) Uani 1 1 d . . .
C1 C 0.3284(9) 0.1804(5) 0.5492(5) 0.0434(14) Uani 1 1 d . . .
N1 N 0.3911(8) 0.2461(4) 0.4720(4) 0.0479(13) Uani 1 1 d . . .
H1 H 0.3989 0.2076 0.4064 0.058 Uiso 1 1 calc R . .
C2 C 0.4466(9) 0.3752(5) 0.4893(5) 0.0410(14) Uani 1 1 d . . .
C3 C 0.3373(10) 0.4524(6) 0.5272(5) 0.0498(15) Uani 1 1 d . . .
H3 H 0.2272 0.4205 0.5446 0.060 Uiso 1 1 calc R . .
C4 C 0.6073(10) 0.4227(5) 0.4609(5) 0.0479(15) Uani 1 1 d . . .
H4 H 0.6790 0.3706 0.4337 0.058 Uiso 1 1 calc R . .
N2 N 0.2726(7) 0.0595(4) 0.5141(4) 0.0456(12) Uani 1 1 d . . .
H2 H 0.2327 0.0194 0.5658 0.055 Uiso 1 1 calc R . .
C11 C 0.2690(9) -0.0115(5) 0.4075(5) 0.0438(14) Uani 1 1 d . . .
C12 C 0.1904(9) -0.1332(6) 0.3929(6) 0.0554(16) Uani 1 1 d . . .
H12 H 0.1413 -0.1671 0.4517 0.067 Uiso 1 1 calc R . .
C13 C 0.1874(10) -0.2026(6) 0.2877(6) 0.0615(19) Uani 1 1 d . . .
H13 H 0.1365 -0.2848 0.2746 0.074 Uiso 1 1 calc R . .
C14 C 0.2609(11) -0.1483(7) 0.2023(7) 0.065(2) Uani 1 1 d . . .
H14 H 0.2611 -0.1933 0.1312 0.079 Uiso 1 1 calc R . .
C15 C 0.3326(11) -0.0283(7) 0.2247(6) 0.0596(18) Uani 1 1 d . . .
H15 H 0.3807 0.0077 0.1665 0.072 Uiso 1 1 calc R . .
N3 N 0.3387(8) 0.0424(5) 0.3258(5) 0.0521(13) Uani 1 1 d . . .
C21 C 0.3188(9) 0.3217(5) 0.8819(5) 0.0441(14) Uani 1 1 d . . .
C22 C 0.3912(9) 0.2757(5) 0.9870(5) 0.0456(15) Uani 1 1 d . . .
F22 F 0.4687(6) 0.1728(4) 0.9840(3) 0.0691(11) Uani 1 1 d . . .
C23 C 0.3910(10) 0.3282(6) 1.0989(5) 0.0532(16) Uani 1 1 d . . .
F23 F 0.4623(7) 0.2769(4) 1.1969(3) 0.0817(14) Uani 1 1 d . . .
C24 C 0.3182(10) 0.4334(6) 1.1102(5) 0.0535(16) Uani 1 1 d . . .
F24 F 0.3158(7) 0.4859(4) 1.2180(3) 0.0786(13) Uani 1 1 d . . .
C25 C 0.2468(9) 0.4832(6) 1.0095(6) 0.0514(16) Uani 1 1 d . . .
F25 F 0.1753(6) 0.5869(4) 1.0197(4) 0.0721(12) Uani 1 1 d . . .
C26 C 0.2456(9) 0.4271(6) 0.9003(5) 0.0501(15) Uani 1 1 d . . .
F26 F 0.1720(7) 0.4810(4) 0.8039(3) 0.0768(13) Uani 1 1 d . . .
O1 O 0.1371(11) 0.8851(7) 0.6612(6) 0.116(2) Uani 1 1 d . . .
C30 C 0.1049(10) 0.8597(7) 0.7515(7) 0.0604(18) Uani 1 1 d . . .
C31 C 0.0278(16) 0.7338(9) 0.7638(10) 0.116(4) Uani 1 1 d . . .
H31A H -0.1034 0.7266 0.7522 0.174 Uiso 1 1 calc R . .
H31B H 0.0811 0.7145 0.8420 0.174 Uiso 1 1 calc R . .
H31C H 0.0555 0.6783 0.7051 0.174 Uiso 1 1 calc R . .
C32 C 0.1387(17) 0.9530(10) 0.8547(9) 0.114(4) Uani 1 1 d . . .
H32A H 0.2596 0.9540 0.9044 0.172 Uiso 1 1 calc R . .
H32B H 0.0482 0.9344 0.8995 0.172 Uiso 1 1 calc R . .
H32C H 0.1303 1.0315 0.8274 0.172 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'
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 178.6(2) . . ?
N1 C1 N2 116.6(5) . . ?
N1 C1 Au1 124.1(4) . . ?
N2 C1 Au1 119.2(4) . . ?
C1 N1 C2 125.2(5) . . ?
C4 C2 C3 120.1(6) . . ?
C4 C2 N1 118.5(5) . . ?
C3 C2 N1 121.3(6) . . ?
C4 C3 C2 119.6(6) 2_666 . ?
C2 C4 C3 120.3(6) . 2_666 ?
C1 N2 C11 130.9(5) . . ?
N3 C11 C12 123.8(5) . . ?
N3 C11 N2 118.2(5) . . ?
C12 C11 N2 118.0(6) . . ?
C11 C12 C13 117.7(6) . . ?
C14 C13 C12 119.3(7) . . ?
C15 C14 C13 118.4(6) . . ?
N3 C15 C14 124.2(7) . . ?
C11 N3 C15 116.6(6) . . ?
C26 C21 C22 113.1(5) . . ?
C26 C21 Au1 121.5(4) . . ?
C22 C21 Au1 125.4(4) . . ?
F22 C22 C23 115.7(5) . . ?
F22 C22 C21 120.2(5) . . ?
C23 C22 C21 124.1(5) . . ?
F23 C23 C24 120.0(5) . . ?
F23 C23 C22 120.5(6) . . ?
C24 C23 C22 119.5(5) . . ?
F24 C24 C25 120.6(6) . . ?
F24 C24 C23 120.7(6) . . ?
C25 C24 C23 118.7(5) . . ?
F25 C25 C26 120.8(6) . . ?
F25 C25 C24 119.1(5) . . ?
C26 C25 C24 120.0(6) . . ?
F26 C26 C25 117.1(5) . . ?
F26 C26 C21 118.4(5) . . ?
C25 C26 C21 124.6(5) . . ?
O1 C30 C32 120.8(8) . . ?
O1 C30 C31 120.8(9) . . ?
C32 C30 C31 118.3(8) . . ?
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 2.029(6) . ?
Au1 C21 2.038(6) . ?
C1 N1 1.330(7) . ?
C1 N2 1.355(7) . ?
N1 C2 1.427(7) . ?
C2 C4 1.376(9) . ?
C2 C3 1.384(8) . ?
C3 C4 1.384(9) 2_666 ?
C4 C3 1.384(9) 2_666 ?
N2 C11 1.405(7) . ?
C11 N3 1.331(8) . ?
C11 C12 1.384(9) . ?
C12 C13 1.384(9) . ?
C13 C14 1.384(10) . ?
C14 C15 1.352(10) . ?
C15 N3 1.347(8) . ?
C21 C26 1.387(8) . ?
C21 C22 1.387(8) . ?
C22 F22 1.359(6) . ?
C22 C23 1.381(8) . ?
C23 F23 1.349(7) . ?
C23 C24 1.372(9) . ?
C24 F24 1.341(7) . ?
C24 C25 1.366(9) . ?
C25 F25 1.349(7) . ?
C25 C26 1.364(9) . ?
C26 F26 1.356(7) . ?
O1 C30 1.176(9) . ?
C30 C32 1.470(12) . ?
C30 C31 1.475(11) . ?
