#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:37:07 +0300 (Fri, 05 May 2017) $
#$Revision: 196120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345698.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_4345698
loop_
_publ_author_name
'To, Wai-Pong'
'Tong, Glenna So Ming'
'Cheung, Chi-Wah'
'Yang, Chen'
'Zhou, Dongling'
'Che, Chi-Ming'
_publ_section_title
;
 Luminescent Cyclometalated Gold(III) Alkyl Complexes: Photophysical and
 Photochemical Properties.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5046
_journal_page_last               5059
_journal_paper_doi               10.1021/acs.inorgchem.7b00180
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C18 H14 Au N'
_chemical_formula_sum            'C18 H14 Au N'
_chemical_formula_weight         441.27
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_audit_creation_date             2017-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7257(4)
_cell_length_b                   16.5188(8)
_cell_length_c                   9.5265(4)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      4.67
_cell_volume                     1363.82(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16972
_diffrn_reflns_theta_full        65.74
_diffrn_reflns_theta_max         65.74
_diffrn_reflns_theta_min         5.36
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.149
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.3773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1357 before and 0.1000 after correction. The Ratio of minimum to maximum transmission is 0.5013. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method THF/Hex
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0279
_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)+(0.0410P)²+5.2660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                2262
_reflns_number_total             2308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00180_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4345697--4345698.cif.'
_cod_database_code               4345698
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_refinement_flags_posn
Au1 Au 0.10634(2) 0.458995(11) 0.26210(2) 0.01693(12) Uani 1 d .
C1 C -0.0213(6) 0.3983(3) 0.3987(5) 0.0190(10) Uani 1 d .
C2 C 0.0146(6) 0.3306(3) 0.4830(6) 0.0239(11) Uani 1 d .
H2 H 0.1107 0.3040 0.4801 0.029 Uiso 1 calc R
C3 C -0.0894(7) 0.3014(3) 0.5720(6) 0.0269(12) Uani 1 d .
H3 H -0.0629 0.2552 0.6291 0.032 Uiso 1 calc R
C4 C -0.2297(7) 0.3387(3) 0.5783(6) 0.0301(13) Uani 1 d .
H4 H -0.2990 0.3185 0.6398 0.036 Uiso 1 calc R
C5 C -0.2693(7) 0.4059(3) 0.4940(6) 0.0277(12) Uani 1 d .
H5 H -0.3666 0.4313 0.4967 0.033 Uiso 1 calc R
C6 C -0.1662(6) 0.4360(3) 0.4056(5) 0.0215(10) Uani 1 d .
C7 C -0.2001(6) 0.5095(3) 0.3179(5) 0.0211(11) Uani 1 d .
C8 C -0.3317(6) 0.5588(4) 0.3050(6) 0.0256(12) Uani 1 d .
H8 H -0.4161 0.5467 0.3561 0.031 Uiso 1 calc R
C9 C -0.3366(6) 0.6254(3) 0.2166(6) 0.0258(12) Uani 1 d .
H9 H -0.4257 0.6589 0.2067 0.031 Uiso 1 calc R
C10 C -0.2142(6) 0.6441(3) 0.1424(6) 0.0245(11) Uani 1 d .
H10 H -0.2188 0.6903 0.0827 0.029 Uiso 1 calc R
C11 C -0.0849(6) 0.5948(3) 0.1558(5) 0.0202(10) Uani 1 d .
C12 C 0.0572(6) 0.6023(3) 0.0856(5) 0.0212(10) Uani 1 d .
C13 C 0.0768(6) 0.6638(3) -0.0094(6) 0.0245(11) Uani 1 d .
H13 H -0.0017 0.7033 -0.0300 0.029 Uiso 1 calc R
C14 C 0.2118(6) 0.6679(3) -0.0752(6) 0.0271(12) Uani 1 d .
H14 H 0.2253 0.7098 -0.1411 0.033 Uiso 1 calc R
C15 C 0.3245(6) 0.6108(3) -0.0434(6) 0.0260(12) Uani 1 d .
H15 H 0.4169 0.6137 -0.0869 0.031 Uiso 1 calc R
C16 C 0.3057(7) 0.5480(3) 0.0525(6) 0.0224(12) Uani 1 d .
H16 H 0.3847 0.5087 0.0718 0.027 Uiso 1 calc R
C17 C 0.1738(7) 0.5428(3) 0.1189(6) 0.0196(11) Uani 1 d .
C18 C 0.3055(6) 0.3844(3) 0.2876(6) 0.0203(10) Uani 1 d .
H18A H 0.3335 0.3691 0.1945 0.030 Uiso 1 calc GR
H18B H 0.2839 0.3355 0.3402 0.030 Uiso 1 calc GR
H18C H 0.3912 0.4141 0.3398 0.030 Uiso 1 calc GR
N1 N -0.0836(5) 0.5299(3) 0.2428(4) 0.0189(10) Uani 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 0.0181 0.0091 '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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 C17 162.0(2)
C1 Au1 C18 98.09(19)
C17 Au1 C18 99.9(2)
N1 Au1 C1 80.91(19)
N1 Au1 C17 81.1(2)
N1 Au1 C18 178.65(18)
C2 C1 Au1 130.6(4)
C2 C1 C6 118.0(5)
C6 C1 Au1 111.4(4)
C1 C2 C3 120.6(5)
C4 C3 C2 121.0(5)
C3 C4 C5 119.6(5)
C4 C5 C6 119.9(5)
C1 C6 C7 117.0(5)
C5 C6 C1 120.9(5)
C5 C6 C7 122.1(5)
C8 C7 C6 129.2(5)
N1 C7 C6 112.8(5)
N1 C7 C8 117.9(5)
C9 C8 C7 118.8(5)
C8 C9 C10 121.3(5)
C9 C10 C11 119.3(5)
C10 C11 C12 128.7(5)
N1 C11 C10 118.1(5)
N1 C11 C12 113.2(4)
C13 C12 C11 122.0(5)
C13 C12 C17 120.9(5)
C17 C12 C11 117.1(5)
C12 C13 C14 120.2(5)
C15 C14 C13 119.1(5)
C14 C15 C16 121.2(5)
C17 C16 C15 120.8(5)
C12 C17 Au1 110.9(4)
C16 C17 Au1 131.2(4)
C16 C17 C12 117.9(5)
C7 N1 Au1 117.9(4)
C7 N1 C11 124.5(5)
C11 N1 Au1 117.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 2.068(5)
Au1 C17 2.076(5)
Au1 C18 2.121(5)
Au1 N1 2.020(5)
C1 C2 1.391(7)
C1 C6 1.417(8)
C2 C3 1.398(8)
C3 C4 1.378(9)
C4 C5 1.390(9)
C5 C6 1.394(8)
C6 C7 1.485(8)
C7 C8 1.401(8)
C7 N1 1.352(7)
C8 C9 1.382(9)
C9 C10 1.383(8)
C10 C11 1.385(7)
C11 C12 1.481(8)
C11 N1 1.354(7)
C12 C13 1.385(7)
C12 C17 1.423(8)
C13 C14 1.399(8)
C14 C15 1.371(8)
C15 C16 1.404(8)
C16 C17 1.379(8)
