#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100863.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_1100863
loop_
_publ_author_name
'de Frémont, Pierre'
'Scott, Natalie M.'
'Stevens, Edwin D.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthesis and Structural Characterization of N -Heterocyclic
 Carbene Gold(I) Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2411
_journal_page_last               2418
_journal_paper_doi               10.1021/om050111c
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C7 H12 Au Cl N2'
_chemical_formula_weight         356.60
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.405(2)
_cell_length_b                   8.4073(18)
_cell_length_c                   11.068(2)
_cell_measurement_reflns_used    8143
_cell_measurement_temperature    396(2)
_cell_measurement_theta_max      30.714
_cell_measurement_theta_min      2.423
_cell_volume                     968.3(4)
_diffrn_ambient_temperature      396(2)
_diffrn_detector_area_resol_mean ?
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16002
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    15.411
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.474615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.124
_refine_diff_density_min         -5.229
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0477
_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)+(0.0372P)²+14.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2282
_reflns_number_total             2962
_reflns_threshold_expression     >2sigma(I)
_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_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1100863
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
Au1 Au 0.07137(3) 0.22170(4) 0.11976(3) 0.01399(11) Uani 1 1 d . . .
N1 N -0.0002(7) 0.2250(9) -0.1416(6) 0.0137(13) Uani 1 1 d . . .
Cl1 Cl 0.0574(2) 0.2876(3) 0.3199(2) 0.0264(5) Uani 1 1 d . . .
C1 C 0.0809(8) 0.1717(11) -0.0554(7) 0.0141(16) Uani 1 1 d . . .
N2 N 0.1676(7) 0.0774(9) -0.1146(6) 0.0139(14) Uani 1 1 d . . .
C4 C -0.1086(9) 0.3309(13) -0.1199(9) 0.024(2) Uani 1 1 d . . .
H4A H -0.1144 0.3539 -0.0351 0.035 Uiso 1 1 calc R . .
H4B H -0.1864 0.2806 -0.1464 0.035 Uiso 1 1 calc R . .
H4C H -0.0962 0.4281 -0.1639 0.035 Uiso 1 1 calc R . .
C2 C 0.0356(9) 0.1657(12) -0.2553(8) 0.0163(17) Uani 1 1 d . . .
C5 C 0.2701(9) -0.0103(12) -0.0571(9) 0.022(2) Uani 1 1 d . . .
H5A H 0.3515 0.0282 -0.0858 0.033 Uiso 1 1 calc R . .
H5B H 0.2619 -0.1212 -0.0761 0.033 Uiso 1 1 calc R . .
H5C H 0.2652 0.0039 0.0288 0.033 Uiso 1 1 calc R . .
C3 C 0.1411(8) 0.0751(11) -0.2376(8) 0.0160(17) Uani 1 1 d . . .
C7 C 0.2197(10) -0.0178(14) -0.3238(10) 0.028(2) Uani 1 1 d . . .
H7A H 0.1802 -0.0152 -0.4021 0.042 Uiso 1 1 calc R . .
H7B H 0.2258 -0.1259 -0.2966 0.042 Uiso 1 1 calc R . .
H7C H 0.3043 0.0275 -0.3287 0.042 Uiso 1 1 calc R . .
C6 C -0.0416(12) 0.2022(14) -0.3650(9) 0.030(2) Uani 1 1 d . . .
H6A H -0.0599 0.3141 -0.3676 0.046 Uiso 1 1 calc R . .
H6B H -0.1208 0.1436 -0.3625 0.046 Uiso 1 1 calc R . .
H6C H 0.0060 0.1725 -0.4358 0.046 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.01401(16) 0.01681(17) 0.01115(15) -0.00087(13) 0.00056(10) -0.00388(14)
N1 0.016(3) 0.015(3) 0.010(3) -0.002(3) -0.002(3) 0.001(3)
Cl1 0.0269(11) 0.0401(14) 0.0123(9) -0.0057(9) 0.0008(8) 0.0014(11)
C1 0.016(4) 0.014(4) 0.012(4) 0.001(3) -0.002(3) -0.006(3)
N2 0.010(3) 0.020(4) 0.011(3) 0.001(3) 0.001(3) -0.002(3)
C4 0.020(4) 0.017(4) 0.034(5) 0.002(4) -0.003(4) 0.004(4)
C2 0.021(4) 0.016(4) 0.011(4) 0.000(3) 0.002(3) -0.009(4)
C5 0.017(4) 0.025(5) 0.025(5) 0.003(4) -0.002(4) 0.003(4)
C3 0.015(4) 0.020(5) 0.014(4) 0.001(3) 0.002(3) -0.008(3)
C7 0.023(5) 0.037(6) 0.024(5) -0.005(4) 0.009(4) -0.003(4)
C6 0.041(6) 0.032(7) 0.018(5) 0.000(4) -0.010(4) -0.006(5)
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 178.0(3) . . ?
C1 N1 C2 110.4(8) . . ?
C1 N1 C4 124.8(8) . . ?
C2 N1 C4 124.8(8) . . ?
N1 C1 N2 105.5(7) . . ?
N1 C1 Au1 126.0(7) . . ?
N2 C1 Au1 128.5(6) . . ?
C1 N2 C3 110.3(7) . . ?
C1 N2 C5 124.9(7) . . ?
C3 N2 C5 124.8(8) . . ?
C3 C2 N1 106.6(7) . . ?
C3 C2 C6 132.4(9) . . ?
N1 C2 C6 121.0(9) . . ?
C2 C3 N2 107.2(8) . . ?
C2 C3 C7 130.8(9) . . ?
N2 C3 C7 122.0(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 1.987(8) . ?
Au1 Cl1 2.288(2) . ?
N1 C1 1.350(11) . ?
N1 C2 1.404(11) . ?
N1 C4 1.456(12) . ?
C1 N2 1.368(11) . ?
N2 C3 1.389(11) . ?
N2 C5 1.444(12) . ?
C2 C3 1.351(13) . ?
C2 C6 1.488(13) . ?
C3 C7 1.480(13) . ?
