#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100860.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_1100860
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            'C21 H26 Au Cl N2'
_chemical_formula_weight         538.85
_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                 91.0600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4242(3)
_cell_length_b                   21.9330(9)
_cell_length_c                   11.2534(5)
_cell_measurement_reflns_used    25014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.672
_cell_measurement_theta_min      2.417
_cell_volume                     2078.91(15)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24387
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    7.210
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.116724
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0135P)²+3.7440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0441
_reflns_number_gt                2619
_reflns_number_total             2701
_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               1100860
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 0.448060(17) 0.194101(6) 0.032337(13) 0.03299(8) Uani 1 1 d U . .
Cl1 Cl 0.19950(12) 0.17306(5) -0.03919(10) 0.0493(3) Uani 1 1 d U . .
N1 N 0.7422(4) 0.26304(14) 0.0871(3) 0.0339(7) Uani 1 1 d U . .
C1 C 0.6618(4) 0.21145(17) 0.1011(3) 0.0318(8) Uani 1 1 d U . .
N2 N 0.7451(4) 0.17402(14) 0.1727(3) 0.0336(7) Uani 1 1 d U . .
C2 C 0.8930(5) 0.26371(18) 0.1558(4) 0.0392(9) Uani 1 1 d U . .
H2A H 0.8904 0.2942 0.2205 0.047 Uiso 1 1 calc R . .
H2B H 0.9839 0.2726 0.1040 0.047 Uiso 1 1 calc R . .
C3 C 0.9027(5) 0.19915(17) 0.2052(4) 0.0366(9) Uani 1 1 d U . .
H3A H 0.9889 0.1757 0.1678 0.044 Uiso 1 1 calc R . .
H3B H 0.9201 0.1994 0.2925 0.044 Uiso 1 1 calc R . .
C4 C 0.7007(5) 0.31246(16) 0.0070(3) 0.0332(8) Uani 1 1 d U . .
C5 C 0.6166(5) 0.36239(17) 0.0471(3) 0.0382(9) Uani 1 1 d U . .
C6 C 0.5942(5) 0.41123(19) -0.0313(4) 0.0439(10) Uani 1 1 d U . .
H6 H 0.5358 0.4457 -0.0057 0.053 Uiso 1 1 calc R . .
C7 C 0.6541(5) 0.41102(18) -0.1446(4) 0.0421(9) Uani 1 1 d U . .
C8 C 0.7360(5) 0.36000(18) -0.1816(3) 0.0374(9) Uani 1 1 d U . .
H8 H 0.7789 0.3596 -0.2591 0.045 Uiso 1 1 calc R . .
C9 C 0.7576(5) 0.30936(17) -0.1093(4) 0.0350(9) Uani 1 1 d U . .
C10 C 0.8334(5) 0.25213(19) -0.1556(4) 0.0451(10) Uani 1 1 d U . .
H10A H 0.7524 0.2204 -0.1658 0.068 Uiso 1 1 calc R . .
H10B H 0.9151 0.2381 -0.0988 0.068 Uiso 1 1 calc R . .
H10C H 0.8822 0.2606 -0.2322 0.068 Uiso 1 1 calc R . .
C11 C 0.6298(6) 0.4648(2) -0.2277(4) 0.0605(13) Uani 1 1 d U . .
H11A H 0.5164 0.4746 -0.2337 0.091 Uiso 1 1 calc R . .
H11B H 0.6690 0.4544 -0.3066 0.091 Uiso 1 1 calc R . .
H11C H 0.6882 0.5001 -0.1966 0.091 Uiso 1 1 calc R . .
C12 C 0.5462(6) 0.3643(2) 0.1702(4) 0.0533(12) Uani 1 1 d U . .
H12A H 0.4381 0.3479 0.1668 0.080 Uiso 1 1 calc R . .
H12B H 0.5436 0.4066 0.1984 0.080 Uiso 1 1 calc R . .
H12C H 0.6116 0.3397 0.2249 0.080 Uiso 1 1 calc R . .
C13 C 0.7006(4) 0.11230(17) 0.2007(3) 0.0346(8) Uani 1 1 d U . .
C14 C 0.7067(5) 0.06749(17) 0.1115(3) 0.0382(9) Uani 1 1 d U . .
C15 C 0.6584(5) 0.00865(18) 0.1410(4) 0.0438(10) Uani 1 1 d U . .
H15 H 0.6593 -0.0221 0.0816 0.053 Uiso 1 1 calc R . .
C16 C 0.6089(5) -0.00641(18) 0.2542(4) 0.0417(9) Uani 1 1 d U . .
C17 C 0.6122(5) 0.03844(18) 0.3406(4) 0.0415(9) Uani 1 1 d U . .
H17 H 0.5824 0.0281 0.4191 0.050 Uiso 1 1 calc R . .
C18 C 0.6578(5) 0.09839(17) 0.3169(3) 0.0360(9) Uani 1 1 d U . .
C19 C 0.6619(5) 0.14522(19) 0.4150(4) 0.0433(10) Uani 1 1 d U . .
H19A H 0.7675 0.1456 0.4530 0.065 Uiso 1 1 calc R . .
H19B H 0.5822 0.1349 0.4741 0.065 Uiso 1 1 calc R . .
H19C H 0.6386 0.1856 0.3816 0.065 Uiso 1 1 calc R . .
C20 C 0.5522(6) -0.06994(19) 0.2823(4) 0.0552(12) Uani 1 1 d U . .
H20A H 0.5976 -0.0830 0.3590 0.083 Uiso 1 1 calc R . .
H20B H 0.5859 -0.0980 0.2200 0.083 Uiso 1 1 calc R . .
H20C H 0.4360 -0.0701 0.2863 0.083 Uiso 1 1 calc R . .
C21 C 0.7657(6) 0.0815(2) -0.0111(4) 0.0507(11) Uani 1 1 d U . .
H21A H 0.7839 0.0433 -0.0539 0.076 Uiso 1 1 calc R . .
H21B H 0.8654 0.1044 -0.0046 0.076 Uiso 1 1 calc R . .
H21C H 0.6863 0.1059 -0.0545 0.076 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'
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'
