#------------------------------------------------------------------------------
#$Date: 2017-03-07 08:22:58 +0200 (Tue, 07 Mar 2017) $
#$Revision: 194034 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/78/7227810.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_7227810
loop_
_publ_author_name
'Syu, Herbert J. H.'
'Chiou, Josh Y. Z.'
'Wang, Ju-Chun'
'Lin, Ivan J. B.'
_publ_section_title
;
 Photoluminescence of self-assembled Ag(i) and Au(i) N-heterocyclic
 carbene complexes. Interplay the aurophilic, hydrogen bonding and
 hydrophobic interactions
;
_journal_issue                   24
_journal_name_full               'RSC Adv.'
_journal_page_first              14611
_journal_paper_doi               10.1039/C6RA28294F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C35 H68 Au Cl N2 O'
_chemical_formula_weight         765.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-16 deposited with the CCDC.
2017-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.647(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.165(7)
_cell_length_b                   8.609(3)
_cell_length_c                   18.260(5)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      2.23
_cell_volume                     3795(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28778
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         0.843
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4104
_reflns_number_total             6914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra28294f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3794.9(19)
_cod_database_code               7227810
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.48599(2) 0.84359(4) 0.44311(2) 0.05848(13) Uani 1 1 d . .
Cl1 Cl 0.48261(10) 0.9619(3) 0.33088(12) 0.0811(7) Uani 1 1 d . .
O1 O 0.6170(4) 0.8765(10) 0.5776(6) 0.159(4) Uani 1 1 d . U
H1A H 0.5864 0.9011 0.5913 0.238 Uiso 1 1 calc R U
N1 N 0.5253(2) 0.6491(8) 0.5715(4) 0.0599(17) Uani 1 1 d . .
N2 N 0.4453(2) 0.7445(8) 0.5872(4) 0.0578(17) Uani 1 1 d . .
C1 C 0.4861(3) 0.7404(9) 0.5391(4) 0.0500(18) Uani 1 1 d . .
C2 C 0.5099(4) 0.5952(11) 0.6387(5) 0.076(3) Uani 1 1 d . .
H2A H 0.5300 0.5297 0.6704 0.091 Uiso 1 1 calc R U
C3 C 0.4599(3) 0.6566(10) 0.6488(5) 0.068(2) Uani 1 1 d . .
H3A H 0.4388 0.6428 0.6896 0.081 Uiso 1 1 calc R U
C4 C 0.5805(3) 0.6215(10) 0.5448(5) 0.066(2) Uani 1 1 d . .
H4A H 0.5803 0.6449 0.4928 0.080 Uiso 1 1 calc R U
H4B H 0.5899 0.5127 0.5512 0.080 Uiso 1 1 calc R U
C5 C 0.6239(3) 0.7207(11) 0.5851(6) 0.086(3) Uani 1 1 d . U
H5A H 0.6226 0.6963 0.6374 0.103 Uiso 1 1 calc R U
C6 C 0.6825(3) 0.6794(10) 0.5612(5) 0.073(2) Uani 1 1 d . .
H6A H 0.6876 0.5678 0.5648 0.088 Uiso 1 1 calc R U
H6B H 0.6856 0.7083 0.5102 0.088 Uiso 1 1 calc R U
C7 C 0.7280(3) 0.7584(13) 0.6062(6) 0.090(3) Uani 1 1 d . .
H7A H 0.7247 0.8695 0.5986 0.108 Uiso 1 1 calc R U
H7B H 0.7223 0.7383 0.6575 0.108 Uiso 1 1 calc R U
C8 C 0.7857(3) 0.7112(12) 0.5905(6) 0.089(3) Uani 1 1 d . .
H8A H 0.7880 0.5989 0.5942 0.107 Uiso 1 1 calc R U
H8B H 0.7921 0.7384 0.5401 0.107 Uiso 1 1 calc R U
C9 C 0.8314(4) 0.7775(13) 0.6373(6) 0.094(3) Uani 1 1 d . .
H9A H 0.8307 0.8893 0.6304 0.113 Uiso 1 1 calc R U
H9B H 0.8230 0.7580 0.6879 0.113 Uiso 1 1 calc R U
C10 C 0.8881(4) 0.7253(14) 0.6276(7) 0.105(4) Uani 1 1 d . .
H10A H 0.8883 0.6132 0.6328 0.125 Uiso 1 1 calc R U
H10B H 0.8966 0.7475 0.5773 0.125 Uiso 1 1 calc R U
C11 C 0.9340(4) 0.7852(14) 0.6741(6) 0.105(4) Uani 1 1 d . .
H11A H 0.9250 0.7654 0.7245 0.126 Uiso 1 1 calc R U
H11B H 0.9343 0.8970 0.6679 0.126 Uiso 1 1 calc R U
C12 C 0.9907(4) 0.7307(14) 0.6658(7) 0.112(4) Uani 1 1 d . .
H12A H 0.9901 0.6185 0.6710 0.134 Uiso 1 1 calc R U
H12B H 0.9998 0.7522 0.6157 0.134 Uiso 1 1 calc R U
C13 C 1.0365(4) 0.7869(15) 0.7125(7) 0.111(4) Uani 1 1 d . .
H13A H 1.0370 0.8991 0.7076 0.133 Uiso 1 1 calc R U
H13B H 1.0275 0.7647 0.7626 0.133 Uiso 1 1 calc R U
C14 C 1.0927(4) 0.7336(15) 0.7040(7) 0.118(4) Uani 1 1 d . .
H14A H 1.0919 0.6214 0.7088 0.141 Uiso 1 1 calc R U
H14B H 1.1013 0.7554 0.6536 0.141 Uiso 1 1 calc R U
C15 C 1.1397(4) 0.7866(16) 0.7490(7) 0.117(4) Uani 1 1 d . .
H15A H 1.1404 0.8988 0.7442 0.140 Uiso 1 1 calc R U
H15B H 1.1310 0.7650 0.7993 0.140 Uiso 1 1 calc R U
C16 C 1.1952(4) 0.7353(15) 0.7414(7) 0.116(4) Uani 1 1 d . .
H16A H 1.1940 0.6230 0.7454 0.139 Uiso 1 1 calc R U
H16B H 1.2036 0.7577 0.6910 0.139 Uiso 1 1 calc R U
C17 C 1.2422(4) 0.7820(17) 0.7841(7) 0.125(5) Uani 1 1 d . .
H17A H 1.2338 0.7595 0.8345 0.150 Uiso 1 1 calc R U
H17B H 1.2434 0.8943 0.7802 0.150 Uiso 1 1 calc R U
C18 C 1.2989(5) 0.7297(16) 0.7763(8) 0.126(4) Uani 1 1 d . .
H18A H 1.2982 0.6179 0.7826 0.151 Uiso 1 1 calc R U
H18B H 1.3069 0.7480 0.7254 0.151 Uiso 1 1 calc R U
C19 C 1.3459(5) 0.782(2) 0.8180(8) 0.164(7) Uani 1 1 d . .
H19A H 1.3783 0.7299 0.8022 0.246 Uiso 1 1 calc R U
H19B H 1.3500 0.8923 0.8112 0.246 Uiso 1 1 calc R U
H19C H 1.3413 0.7608 0.8689 0.246 Uiso 1 1 calc R U
C20 C 0.3944(3) 0.8344(9) 0.5777(5) 0.063(2) Uani 1 1 d . .
H20A H 0.3998 0.9162 0.5422 0.075 Uiso 1 1 calc R U
H20B H 0.3863 0.8830 0.6239 0.075 Uiso 1 1 calc R U
C21 C 0.3462(3) 0.7369(11) 0.5523(5) 0.073(2) Uani 1 1 d . .
H21A H 0.3408 0.6555 0.5880 0.087 Uiso 1 1 calc R U
H21B H 0.3545 0.6877 0.5063 0.087 Uiso 1 1 calc R U
C22 C 0.2925(3) 0.8290(10) 0.5415(6) 0.078(3) Uani 1 1 d . .
H22A H 0.2974 0.9080 0.5045 0.094 Uiso 1 1 calc R U
H22B H 0.2848 0.8812 0.5869 0.094 Uiso 1 1 calc R U
C23 C 0.2429(3) 0.7269(11) 0.5180(6) 0.081(3) Uani 1 1 d . .
H23A H 0.2512 0.6720 0.4735 0.097 Uiso 1 1 calc R U
H23B H 0.2374 0.6499 0.5558 0.097 Uiso 1 1 calc R U
C24 C 0.1896(3) 0.8176(11) 0.5047(6) 0.090(3) Uani 1 1 d . .
H24A H 0.1949 0.8940 0.4666 0.108 Uiso 1 1 calc R U
H24B H 0.1814 0.8732 0.5491 0.108 Uiso 1 1 calc R U
C25 C 0.1402(3) 0.7157(11) 0.4820(6) 0.084(3) Uani 1 1 d . .
H25A H 0.1488 0.6581 0.4383 0.100 Uiso 1 1 calc R U
H25B H 0.1343 0.6411 0.5207 0.100 Uiso 1 1 calc R U
C26 C 0.0869(4) 0.8065(11) 0.4666(6) 0.091(3) Uani 1 1 d . .
H26A H 0.0784 0.8644 0.5103 0.110 Uiso 1 1 calc R U
H26B H 0.0928 0.8810 0.4279 0.110 Uiso 1 1 calc R U
C27 C 0.0374(3) 0.7056(10) 0.4441(6) 0.082(3) Uani 1 1 d . .
H27A H 0.0317 0.6306 0.4827 0.098 Uiso 1 1 calc R U
H27B H 0.0458 0.6483 0.4003 0.098 Uiso 1 1 calc R U
C28 C -0.0161(3) 0.7962(11) 0.4293(6) 0.094(3) Uani 1 1 d . .
H28A H -0.0243 0.8535 0.4732 0.113 Uiso 1 1 calc R U
H28B H -0.0101 0.8715 0.3909 0.113 Uiso 1 1 calc R U
C29 C -0.0653(3) 0.6996(10) 0.4070(6) 0.079(3) Uani 1 1 d . .
H29A H -0.0717 0.6253 0.4457 0.095 Uiso 1 1 calc R U
H29B H -0.0570 0.6412 0.3634 0.095 Uiso 1 1 calc R U
C30 C -0.1181(4) 0.7905(11) 0.3913(6) 0.091(3) Uani 1 1 d . .
H30A H -0.1259 0.8511 0.4344 0.110 Uiso 1 1 calc R U
H30B H -0.1120 0.8627 0.3517 0.110 Uiso 1 1 calc R U
C31 C -0.1682(3) 0.6930(11) 0.3707(6) 0.082(3) Uani 1 1 d . .
H31A H -0.1741 0.6193 0.4098 0.098 Uiso 1 1 calc R U
H31B H -0.1610 0.6343 0.3268 0.098 Uiso 1 1 calc R U
C32 C -0.2206(4) 0.7880(11) 0.3570(6) 0.086(3) Uani 1 1 d . .
H32A H -0.2268 0.8498 0.4003 0.103 Uiso 1 1 calc R U
H32B H -0.2150 0.8591 0.3168 0.103 Uiso 1 1 calc R U
C33 C -0.2718(4) 0.6914(10) 0.3389(5) 0.076(3) Uani 1 1 d . .
H33A H -0.2663 0.6341 0.2941 0.092 Uiso 1 1 calc R U
H33B H -0.2761 0.6163 0.3779 0.092 Uiso 1 1 calc R U
C34 C -0.3247(4) 0.7848(11) 0.3293(6) 0.085(3) Uani 1 1 d . .
H34A H -0.3300 0.8435 0.3738 0.102 Uiso 1 1 calc R U
H34B H -0.3208 0.8585 0.2897 0.102 Uiso 1 1 calc R U
C35 C -0.3752(4) 0.6865(13) 0.3127(7) 0.115(4) Uani 1 1 d . .
H35A H -0.4072 0.7521 0.3073 0.172 Uiso 1 1 calc R U
H35B H -0.3707 0.6299 0.2681 0.172 Uiso 1 1 calc R U
H35C H -0.3799 0.6148 0.3522 0.172 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 '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
C1 Au1 Cl1 178.0(2)
C1 N1 C2 111.9(7)
C1 N1 C4 125.7(7)
C2 N1 C4 122.1(7)
C1 N2 C3 110.3(7)
C1 N2 C20 125.0(7)
C3 N2 C20 124.7(7)
N1 C1 N2 104.5(7)
N1 C1 Au1 128.8(5)
N2 C1 Au1 126.7(6)
C3 C2 N1 105.8(8)
C2 C3 N2 107.5(8)
N1 C4 C5 111.6(7)
O1 C5 C4 115.3(8)
O1 C5 C6 108.0(8)
C4 C5 C6 110.9(8)
C7 C6 C5 113.5(8)
C8 C7 C6 116.0(8)
C9 C8 C7 117.6(9)
C10 C9 C8 119.4(9)
C11 C10 C9 120.9(10)
C10 C11 C12 121.1(10)
C13 C12 C11 121.8(10)
C14 C13 C12 121.8(11)
C15 C14 C13 123.7(11)
C16 C15 C14 124.4(11)
C17 C16 C15 126.6(11)
C16 C17 C18 126.6(12)
C19 C18 C17 125.8(12)
N2 C20 C21 112.4(7)
C20 C21 C22 113.3(7)
C21 C22 C23 112.8(7)
C24 C23 C22 113.4(7)
C23 C24 C25 113.3(8)
C26 C25 C24 113.6(8)
C27 C26 C25 113.9(7)
C26 C27 C28 113.9(8)
C29 C28 C27 115.0(8)
C28 C29 C30 114.7(7)
C31 C30 C29 114.8(8)
C30 C31 C32 113.3(8)
C33 C32 C31 114.0(8)
C34 C33 C32 114.3(8)
C35 C34 C33 113.4(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 1.965(8)
Au1 Cl1 2.286(2)
O1 C5 1.359(11)
N1 C1 1.347(9)
N1 C2 1.379(10)
N1 C4 1.461(9)
N2 C1 1.351(9)
N2 C3 1.387(10)
N2 C20 1.456(9)
C2 C3 1.339(11)
C4 C5 1.517(12)
C5 C6 1.543(11)
C6 C7 1.504(12)
C7 C8 1.493(11)
C8 C9 1.478(12)
C9 C10 1.461(13)
C10 C11 1.459(13)
C11 C12 1.463(13)
C12 C13 1.449(13)
C13 C14 1.449(13)
C14 C15 1.444(14)
C15 C16 1.426(13)
C16 C17 1.407(13)
C17 C18 1.455(14)
C18 C19 1.412(15)
C20 C21 1.492(10)
C21 C22 1.524(11)
C22 C23 1.533(11)
C23 C24 1.516(11)
C24 C25 1.524(11)
C25 C26 1.523(11)
C26 C27 1.518(11)
C27 C28 1.524(11)
C28 C29 1.494(11)
C29 C30 1.512(11)
C30 C31 1.506(12)
C31 C32 1.519(11)
C32 C33 1.515(12)
C33 C34 1.513(11)
C34 C35 1.504(12)
