#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304661.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_4304661
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            'C7 H9 Au Cl N3'
_chemical_formula_weight         367.59
_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                71.407(3)
_cell_angle_beta                 85.147(4)
_cell_angle_gamma                84.556(4)
_cell_formula_units_Z            4
_cell_length_a                   7.5377(11)
_cell_length_b                   10.2355(14)
_cell_length_c                   13.2172(18)
_cell_measurement_temperature    298(2)
_cell_volume                     960.6(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.1276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5410
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    15.542
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(G.M. Sheldrick, SADABS, 1996)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0573
_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)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1889
_reflns_number_total             3491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702201e-file001_4.cif
_cod_data_source_block           7
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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               4304661
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
Cl1 Cl 0.1255(8) 0.0551(5) 0.7429(4) 0.0594(15) Uani 1 1 d . . .
Au1 Au 0.19097(12) 0.17466(8) 0.85374(6) 0.0487(3) Uani 1 1 d . . .
C1 C 0.233(3) 0.2704(19) 0.9558(14) 0.044(5) Uani 1 1 d . . .
N1 N 0.282(2) 0.2093(14) 1.0532(13) 0.054(5) Uani 1 1 d . . .
H1 H 0.2965 0.2609 1.0916 0.065 Uiso 1 1 calc R . .
C2 C 0.315(3) 0.0620(18) 1.1012(16) 0.065(7) Uani 1 1 d . . .
H2A H 0.2039 0.0220 1.1301 0.097 Uiso 1 1 calc R . .
H2B H 0.3950 0.0438 1.1574 0.097 Uiso 1 1 calc R . .
H2C H 0.3665 0.0221 1.0479 0.097 Uiso 1 1 calc R . .
N2 N 0.216(2) 0.4130(15) 0.9225(13) 0.051(5) Uani 1 1 d . . .
H2 H 0.1856 0.4511 0.8578 0.062 Uiso 1 1 calc R . .
C11 C 0.241(3) 0.5052(19) 0.9780(16) 0.049(5) Uani 1 1 d . . .
C12 C 0.213(3) 0.6487(19) 0.9215(15) 0.051(6) Uani 1 1 d . . .
H12 H 0.1776 0.6796 0.8515 0.061 Uiso 1 1 calc R . .
C13 C 0.240(3) 0.739(2) 0.9750(18) 0.071(7) Uani 1 1 d . . .
H13 H 0.2240 0.8344 0.9420 0.085 Uiso 1 1 calc R . .
C14 C 0.293(3) 0.686(2) 1.0800(17) 0.054(6) Uani 1 1 d . . .
H14 H 0.3140 0.7464 1.1167 0.065 Uiso 1 1 calc R . .
C15 C 0.313(3) 0.547(2) 1.1295(16) 0.069(7) Uani 1 1 d . . .
H15 H 0.3426 0.5146 1.2006 0.083 Uiso 1 1 calc R . .
N3 N 0.291(3) 0.4542(16) 1.0778(13) 0.057(5) Uani 1 1 d . . .
Cl2 Cl 0.2049(8) 0.5537(5) 0.6671(4) 0.0557(14) Uani 1 1 d . . .
Au2 Au 0.40831(11) 0.37854(7) 0.65031(6) 0.0451(3) Uani 1 1 d . . .
C3 C 0.589(3) 0.2281(19) 0.6332(14) 0.048(5) Uani 1 1 d . . .
N4 N 0.757(2) 0.2394(15) 0.6202(11) 0.043(4) Uani 1 1 d . . .
H4A H 0.8247 0.1701 0.6125 0.052 Uiso 1 1 calc R . .
C4 C 0.844(3) 0.3642(17) 0.6175(14) 0.048(5) Uani 1 1 d . . .
H4B H 0.7571 0.4421 0.6023 0.072 Uiso 1 1 calc R . .
H4C H 0.9387 0.3812 0.5629 0.072 Uiso 1 1 calc R . .
H4D H 0.8909 0.3505 0.6856 0.072 Uiso 1 1 calc R . .
N5 N 0.523(2) 0.1084(16) 0.6385(12) 0.055(5) Uani 1 1 d . . .
H5A H 0.4093 0.1065 0.6513 0.066 Uiso 1 1 calc R . .
C21 C 0.611(3) -0.0161(18) 0.6264(13) 0.036(4) Uani 1 1 d . . .
C22 C 0.508(3) -0.126(2) 0.6339(16) 0.057(6) Uani 1 1 d . . .
H22 H 0.3850 -0.1215 0.6461 0.069 Uiso 1 1 calc R . .
C23 C 0.604(4) -0.242(2) 0.6219(18) 0.066(7) Uani 1 1 d . . .
H23 H 0.5429 -0.3184 0.6261 0.080 Uiso 1 1 calc R . .
C24 C 0.780(4) -0.247(2) 0.6045(19) 0.077(8) Uani 1 1 d . . .
H24 H 0.8395 -0.3285 0.5982 0.092 Uiso 1 1 calc R . .
C25 C 0.874(3) -0.137(2) 0.5957(17) 0.065(7) Uani 1 1 d . . .
H25 H 0.9969 -0.1434 0.5823 0.077 Uiso 1 1 calc R . .
N6 N 0.790(2) -0.0158(14) 0.6061(12) 0.051(5) 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'
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
C1 Au1 Cl1 175.8(6) . . ?
C1 Au1 Au2 96.1(5) . . ?
Cl1 Au1 Au2 87.91(14) . . ?
N1 C1 N2 116.6(17) . . ?
N1 C1 Au1 124.9(14) . . ?
N2 C1 Au1 118.5(13) . . ?
C1 N1 C2 125.0(16) . . ?
C1 N2 C11 129.9(17) . . ?
N3 C11 N2 118.6(16) . . ?
N3 C11 C12 124.6(19) . . ?
N2 C11 C12 116.8(18) . . ?
C13 C12 C11 117.0(19) . . ?
C12 C13 C14 119(2) . . ?
C15 C14 C13 121(2) . . ?
N3 C15 C14 122(2) . . ?
C11 N3 C15 116.9(17) . . ?
C3 Au2 Cl2 178.9(6) . . ?
C3 Au2 Au1 94.2(6) . . ?
Cl2 Au2 Au1 86.92(14) . . ?
N4 C3 N5 119.8(18) . . ?
N4 C3 Au2 124.3(16) . . ?
N5 C3 Au2 115.9(17) . . ?
C3 N4 C4 124.0(17) . . ?
C3 N5 C21 130.6(19) . . ?
N6 C21 C22 125.1(18) . . ?
N6 C21 N5 115.8(16) . . ?
C22 C21 N5 119.0(19) . . ?
C23 C22 C21 115(2) . . ?
C24 C23 C22 122(2) . . ?
C23 C24 C25 121(2) . . ?
C24 C25 N6 121(2) . . ?
C21 N6 C25 115.3(17) . . ?
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
Cl1 Au1 2.295(5) . ?
Au1 C1 1.96(2) . ?
Au1 Au2 3.2547(12) . ?
C1 N1 1.31(2) . ?
C1 N2 1.38(2) . ?
N1 C2 1.44(2) . ?
N2 C11 1.40(2) . ?
C11 N3 1.33(2) . ?
C11 C12 1.42(2) . ?
C12 C13 1.37(3) . ?
C13 C14 1.40(3) . ?
C14 C15 1.36(3) . ?
C15 N3 1.36(3) . ?
Cl2 Au2 2.300(5) . ?
Au2 C3 2.012(19) . ?
C3 N4 1.28(2) . ?
C3 N5 1.34(3) . ?
N4 C4 1.48(2) . ?
N5 C21 1.43(2) . ?
C21 N6 1.36(2) . ?
C21 C22 1.40(3) . ?
C22 C23 1.37(3) . ?
C23 C24 1.33(3) . ?
C24 C25 1.36(3) . ?
C25 N6 1.38(2) . ?
