#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:10:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178838 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/92/4109281.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_4109281
loop_
_publ_author_name
'Keith Man-Chung Wong'
'Ling-Ling Hung'
'Wai Han Lam'
'Nianyong Zhu'
'Vivian Wing-Wah Yam'
_publ_section_title
;
 A Class of Luminescent Cyclometalated Alkynylgold(III) Complexes:
 Synthesis, Characterization, and Electrochemical, Photophysical, and
 Computational Studies of [Au(CNC)(C\\tbCR)] (CNC = κ3C,N,C
 Bis-cyclometalated 2,6-Diphenylpyridyl)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4350
_journal_page_last               4365
_journal_paper_doi               10.1021/ja068264u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C25 H16 Au N'
_chemical_formula_sum            'C25 H16 Au N'
_chemical_formula_weight         527.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7350(13)
_cell_length_b                   14.265(3)
_cell_length_c                   19.583(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1881.4(7)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10500
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    7.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.650
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.017(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2900
_reflns_number_total             3283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068264usi20061118_011412.cif
_cod_data_source_block           mar846
_cod_original_cell_volume        1881.4(6)
_cod_database_code               4109281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.69674(3) 0.868350(17) 0.961381(13) 0.03542(8) Uani 1 1 d .
N1 N 0.7020(9) 0.7460(4) 0.9117(3) 0.0355(12) Uani 1 1 d .
C1 C 0.6862(12) 0.9907(5) 1.0089(3) 0.0425(16) Uani 1 1 d .
C2 C 0.6764(12) 1.0660(4) 1.0343(4) 0.0443(16) Uani 1 1 d .
C3 C 0.6562(11) 1.1576(5) 1.0641(3) 0.0431(19) Uani 1 1 d .
C4 C 0.8052(15) 1.2247(5) 1.0570(4) 0.059(2) Uani 1 1 d .
H4 H 0.9223 1.2091 1.0345 0.071 Uiso 1 1 calc R
C5 C 0.7815(16) 1.3142(6) 1.0828(4) 0.071(3) Uani 1 1 d .
H5 H 0.8806 1.3589 1.0771 0.085 Uiso 1 1 calc R
C6 C 0.6099(15) 1.3363(6) 1.1170(4) 0.068(2) Uani 1 1 d .
H6 H 0.5937 1.3965 1.1343 0.082 Uiso 1 1 calc R
C7 C 0.4623(13) 1.2717(6) 1.1263(4) 0.063(2) Uani 1 1 d .
H7 H 0.3477 1.2876 1.1500 0.075 Uiso 1 1 calc R
C8 C 0.4850(13) 1.1825(5) 1.1000(4) 0.060(2) Uani 1 1 d .
H8 H 0.3850 1.1384 1.1063 0.072 Uiso 1 1 calc R
C9 C 0.6946(11) 0.9187(5) 0.8621(3) 0.0445(16) Uani 1 1 d .
C10 C 0.6944(13) 1.0100(5) 0.8384(3) 0.0448(16) Uani 1 1 d .
H10 H 0.6946 1.0595 0.8693 0.054 Uiso 1 1 calc R
C11 C 0.6940(14) 1.0279(6) 0.7690(4) 0.062(2) Uani 1 1 d .
H11 H 0.6896 1.0896 0.7537 0.075 Uiso 1 1 calc R
C12 C 0.7000(15) 0.9556(5) 0.7215(4) 0.065(2) Uani 1 1 d .
H12 H 0.7031 0.9683 0.6750 0.077 Uiso 1 1 calc R
C13 C 0.7012(11) 0.8633(6) 0.7453(3) 0.0537(17) Uani 1 1 d .
H13 H 0.7024 0.8141 0.7143 0.064 Uiso 1 1 calc R
C14 C 0.7006(11) 0.8444(4) 0.8141(3) 0.0399(15) Uani 1 1 d .
C15 C 0.7032(12) 0.7481(5) 0.8424(3) 0.0407(15) Uani 1 1 d .
C16 C 0.7118(13) 0.6638(5) 0.8082(4) 0.0527(19) Uani 1 1 d .
H16 H 0.7165 0.6626 0.7608 0.063 Uiso 1 1 calc R
C17 C 0.7133(14) 0.5813(5) 0.8445(4) 0.056(2) Uani 1 1 d .
H17 H 0.7172 0.5244 0.8213 0.067 Uiso 1 1 calc R
C18 C 0.7091(14) 0.5816(5) 0.9150(4) 0.0515(19) Uani 1 1 d .
H18 H 0.7099 0.5257 0.9394 0.062 Uiso 1 1 calc R
C19 C 0.7038(13) 0.6670(4) 0.9488(3) 0.0371(15) Uani 1 1 d .
C20 C 0.7004(11) 0.6843(5) 1.0236(4) 0.0392(17) Uani 1 1 d .
C21 C 0.7014(12) 0.6123(5) 1.0716(4) 0.0486(18) Uani 1 1 d .
H21 H 0.7045 0.5501 1.0574 0.058 Uiso 1 1 calc R
C22 C 0.6978(10) 0.6336(6) 1.1400(4) 0.0500(17) Uani 1 1 d .
H22 H 0.6958 0.5855 1.1721 0.060 Uiso 1 1 calc R
C23 C 0.6970(13) 0.7245(6) 1.1613(4) 0.0523(19) Uani 1 1 d .
H23 H 0.6967 0.7381 1.2077 0.063 Uiso 1 1 calc R
C24 C 0.6968(11) 0.7968(5) 1.1140(4) 0.0451(16) Uani 1 1 d .
H24 H 0.6948 0.8586 1.1291 0.054 Uiso 1 1 calc R
C25 C 0.6996(10) 0.7785(4) 1.0444(4) 0.0390(14) 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
Au Au -2.0133 8.8022 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Au1 N1 178.5(3)
C1 Au1 C25 100.2(3)
N1 Au1 C25 80.9(2)
C1 Au1 C9 97.8(3)
N1 Au1 C9 81.1(2)
C25 Au1 C9 162.0(3)
C19 N1 C15 124.1(6)
C19 N1 Au1 118.0(4)
C15 N1 Au1 117.8(5)
C2 C1 Au1 176.6(7)
C1 C2 C3 177.6(9)
C4 C3 C8 118.1(7)
C4 C3 C2 121.0(7)
C8 C3 C2 120.9(7)
C5 C4 C3 120.9(9)
C6 C5 C4 119.2(9)
C7 C6 C5 121.5(8)
C6 C7 C8 119.4(8)
C7 C8 C3 120.9(8)
C10 C9 C14 118.9(6)
C10 C9 Au1 129.8(5)
C14 C9 Au1 111.3(5)
C9 C10 C11 120.2(7)
C10 C11 C12 121.3(7)
C11 C12 C13 118.5(7)
C14 C13 C12 120.8(7)
C13 C14 C9 120.2(6)
C13 C14 C15 123.2(6)
C9 C14 C15 116.6(6)
N1 C15 C16 117.8(6)
N1 C15 C14 113.2(6)
C16 C15 C14 129.0(6)
C17 C16 C15 119.8(7)
C16 C17 C18 120.9(7)
C17 C18 C19 118.8(7)
N1 C19 C18 118.6(6)
N1 C19 C20 113.3(5)
C18 C19 C20 128.1(6)
C21 C20 C25 120.7(7)
C21 C20 C19 122.8(6)
C25 C20 C19 116.5(6)
C22 C21 C20 119.7(7)
C23 C22 C21 120.6(7)
C22 C23 C24 120.3(7)
C25 C24 C23 121.0(7)
C24 C25 C20 117.8(6)
C24 C25 Au1 130.9(5)
C20 C25 Au1 111.3(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 1.979(7)
Au1 N1 1.999(5)
Au1 C25 2.071(7)
Au1 C9 2.073(7)
N1 C19 1.341(8)
N1 C15 1.358(8)
C1 C2 1.185(9)
C2 C3 1.439(10)
C3 C4 1.394(11)
C3 C8 1.396(11)
C4 C5 1.382(11)
C5 C6 1.372(13)
C6 C7 1.368(11)
C7 C8 1.381(10)
C9 C10 1.382(9)
C9 C14 1.416(9)
C10 C11 1.384(10)
C11 C12 1.388(10)
C12 C13 1.396(10)
C13 C14 1.374(9)
C14 C15 1.481(9)
C15 C16 1.378(9)
C16 C17 1.375(10)
C17 C18 1.380(10)
C18 C19 1.387(9)
C19 C20 1.485(10)
C20 C21 1.392(10)
C20 C25 1.405(9)
C21 C22 1.375(9)
C22 C23 1.362(10)
C23 C24 1.387(10)
C24 C25 1.387(10)
