#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053103.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_7053103
loop_
_publ_author_name
'Dinda, Joydev'
'Adhikary, Sirsendu Das'
'Seth, Saikat Kumar'
'Mahapatra, Ambikesh'
_publ_section_title
;
 Carbazole functionalized luminescent silver(i), gold(i) and
 gold(iii)--N-heterocyclic carbene complexes: a new synthetic
 disproportionation approach towards Au(i)--NHC to provide Au(iii)--NHC
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              431
_journal_paper_doi               10.1039/c2nj40740j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C54 H44 Au F6 N8 P'
_chemical_formula_weight         1146.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.2440(10)
_cell_angle_beta                 100.451(3)
_cell_angle_gamma                106.5210(10)
_cell_formula_units_Z            1
_cell_length_a                   10.107(2)
_cell_length_b                   11.4690(10)
_cell_length_c                   12.087(2)
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1163.6(3)
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6996
_diffrn_reflns_theta_full        22.01
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.268
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0441
_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)+(0.0694P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                2726
_reflns_number_total             2820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40740j.txt
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.0000 0.5000 0.0459(2) Uani 1 2 d S
P1 P 0.5000 0.0000 0.0000 0.0650(9) Uani 1 2 d S
F1 F 0.5579(13) -0.0863(10) 0.0499(7) 0.170(4) Uani 1 1 d .
F2 F 0.5121(8) 0.0985(7) 0.1398(5) 0.112(2) Uani 1 1 d .
F3 F 0.3401(9) -0.0882(11) -0.0270(9) 0.180(4) Uani 1 1 d .
C1 C 0.2912(8) -0.1474(8) 0.3359(8) 0.049(2) Uani 1 1 d .
C2 C 0.3671(10) -0.1778(9) 0.2498(9) 0.065(2) Uani 1 1 d .
H2 H 0.3407 -0.1760 0.1728 0.078 Uiso 1 1 calc R
C3 C 0.4822(11) -0.2104(10) 0.2846(12) 0.080(3) Uani 1 1 d .
H3 H 0.5366 -0.2287 0.2303 0.096 Uiso 1 1 calc R
C4 C 0.5214(10) -0.2174(9) 0.3958(12) 0.075(3) Uani 1 1 d .
H4 H 0.5996 -0.2421 0.4138 0.090 Uiso 1 1 calc R
C5 C 0.4469(9) -0.1884(9) 0.4816(10) 0.064(2) Uani 1 1 d .
H5 H 0.4732 -0.1917 0.5578 0.077 Uiso 1 1 calc R
C6 C 0.3307(8) -0.1542(8) 0.4476(8) 0.0472(19) Uani 1 1 d .
N3 N 0.2398(6) -0.1118(6) 0.5135(6) 0.0458(16) Uani 1 1 d .
C7 C 0.1470(8) -0.0776(8) 0.4486(7) 0.047(2) Uani 1 1 d .
N2 N 0.1791(7) -0.1025(6) 0.3379(6) 0.0471(16) Uani 1 1 d .
C8 C 0.2452(8) -0.1079(8) 0.6368(8) 0.055(2) Uani 1 1 d .
H8A H 0.1947 -0.0517 0.6767 0.066 Uiso 1 1 calc R
H8B H 0.3465 -0.0644 0.6919 0.066 Uiso 1 1 calc R
C9 C 0.1769(8) -0.2489(9) 0.6253(9) 0.063(2) Uani 1 1 d .
H9A H 0.2127 -0.3108 0.5700 0.075 Uiso 1 1 calc R
H9B H 0.2069 -0.2431 0.7089 0.075 Uiso 1 1 calc R
N4 N 0.0179(7) -0.3061(7) 0.5744(6) 0.0548(18) Uani 1 1 d .
C10 C -0.0706(8) -0.2779(8) 0.6479(8) 0.051(2) Uani 1 1 d .
C11 C -0.0309(10) -0.2027(10) 0.7790(9) 0.066(2) Uani 1 1 d .
H11 H 0.0664 -0.1620 0.8313 0.080 Uiso 1 1 calc R
C12 C -0.1403(13) -0.1908(11) 0.8288(10) 0.077(3) Uani 1 1 d .
H12 H -0.1161 -0.1406 0.9168 0.092 Uiso 1 1 calc R
C13 C -0.2853(12) -0.2504(11) 0.7533(11) 0.074(3) Uani 1 1 d .
H13 H -0.3565 -0.2394 0.7908 0.089 Uiso 1 1 calc R
C14 C -0.3255(10) -0.3261(10) 0.6223(10) 0.067(2) Uani 1 1 d .
H14 H -0.4233 -0.3668 0.5712 0.081 Uiso 1 1 calc R
C15 C -0.2158(9) -0.3406(9) 0.5676(9) 0.057(2) Uani 1 1 d .
C16 C -0.2159(9) -0.4106(8) 0.4391(8) 0.056(2) Uani 1 1 d .
C17 C -0.3241(10) -0.4913(10) 0.3200(10) 0.069(3) Uani 1 1 d .
H17 H -0.4216 -0.5070 0.3124 0.082 Uiso 1 1 calc R
C18 C -0.2860(12) -0.5480(10) 0.2132(10) 0.082(3) Uani 1 1 d .
H18 H -0.3585 -0.6024 0.1334 0.098 Uiso 1 1 calc R
C19 C -0.1413(12) -0.5253(10) 0.2226(9) 0.075(3) Uani 1 1 d .
H19 H -0.1184 -0.5653 0.1493 0.090 Uiso 1 1 calc R
C20 C -0.0307(10) -0.4442(9) 0.3392(9) 0.064(2) Uani 1 1 d .
H20 H 0.0665 -0.4284 0.3454 0.077 Uiso 1 1 calc R
C21 C -0.0687(9) -0.3871(8) 0.4469(8) 0.051(2) Uani 1 1 d .
C22 C 0.1044(9) -0.0789(8) 0.2369(8) 0.057(2) Uani 1 1 d .
H22A H 0.1713 -0.0564 0.1932 0.068 Uiso 1 1 calc R
H22B H 0.0793 -0.0002 0.2761 0.068 Uiso 1 1 calc R
C23 C -0.0329(10) -0.2019(9) 0.1401(7) 0.055(2) Uani 1 1 d .
C24 C -0.1630(12) -0.1973(11) 0.1328(10) 0.078(3) Uani 1 1 d .
H24 H -0.1725 -0.1189 0.1884 0.094 Uiso 1 1 calc R
C25 C -0.2851(13) -0.3118(16) 0.0405(14) 0.106(4) Uani 1 1 d .
H25 H -0.3777 -0.3112 0.0357 0.128 Uiso 1 1 calc R
C26 C -0.2717(12) -0.4235(12) -0.0420(11) 0.084(3) Uani 1 1 d .
H26 H -0.3542 -0.4998 -0.1043 0.101 Uiso 1 1 calc R
C27 C -0.1396(13) -0.4239(10) -0.0338(10) 0.088(3) Uani 1 1 d .
H27 H -0.1307 -0.5017 -0.0912 0.105 Uiso 1 1 calc R
N1 N -0.0145(9) -0.3126(9) 0.0571(9) 0.085(2) 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
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C7 Au1 C7 180.0 2_556 .
F1 P1 F1 180.0 2_655 .
F1 P1 F3 87.5(7) 2_655 .
F1 P1 F3 92.5(7) . .
F1 P1 F3 92.5(7) 2_655 2_655
F1 P1 F3 87.5(7) . 2_655
F3 P1 F3 180.0 . 2_655
F1 P1 F2 89.6(4) 2_655 2_655
F1 P1 F2 90.4(4) . 2_655
F3 P1 F2 89.6(5) . 2_655
F3 P1 F2 90.4(5) 2_655 2_655
F1 P1 F2 90.4(4) 2_655 .
F1 P1 F2 89.6(4) . .
F3 P1 F2 90.4(5) . .
F3 P1 F2 89.6(5) 2_655 .
F2 P1 F2 180.0 2_655 .
C3 C2 C1 116.4(9) . .
C3 C2 H2 121.8 . .
C1 C2 H2 121.8 . .
C2 C3 C4 123.1(9) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C3 C4 C5 121.1(9) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 116.1(9) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
N2 C1 C6 106.6(6) . .
N2 C1 C2 132.8(8) . .
C6 C1 C2 120.5(8) . .
C1 C6 C5 122.7(8) . .
C1 C6 N3 106.1(6) . .
C5 C6 N3 131.1(8) . .
C1 N2 C7 111.5(6) . .
C1 N2 C22 125.0(7) . .
C6 N3 C8 122.9(6) . .
C7 N3 C6 111.5(6) . .
N3 C7 N2 104.2(7) . .
N3 C7 Au1 129.5(6) . .
N2 C7 Au1 126.2(5) . .
C7 N3 C8 125.5(7) . .
N3 C8 C9 113.0(7) . .
N3 C8 H8A 109.0 . .
N3 C8 H8B 109.0 . .
C9 C8 H8A 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N4 C9 C8 112.6(7) . .
N4 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
N4 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
C10 N4 C9 124.0(7) . .
C21 N4 C9 126.7(7) . .
C10 N4 C21 109.1(6) . .
C11 C10 N4 128.7(7) . .
C12 C11 C10 117.3(9) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
C11 C12 C13 122.4(10) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C14 120.4(9) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C15 118.8(9) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C10 C15 C14 118.7(9) . .
C10 C15 C16 107.0(7) . .
C14 C15 C16 134.3(8) . .
N4 C10 C15 108.9(7) . .
C11 C10 C15 122.4(8) . .
C17 C16 C21 118.7(8) . .
C17 C16 C15 134.4(8) . .
C21 C16 C15 106.9(7) . .
C18 C17 C16 119.5(9) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 121.0(9) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C18 121.1(10) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C21 118.0(9) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C20 C21 N4 130.2(8) . .
C20 C21 C16 121.7(8) . .
N4 C21 C16 108.1(7) . .
C7 N2 C22 123.5(7) . .
N2 C22 C23 113.2(6) . .
N2 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
N2 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.8 . .
C24 C23 N1 122.4(9) . .
C24 C23 C22 120.8(8) . .
N1 C23 C22 116.7(8) . .
C23 C24 C25 118.5(10) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C26 C25 C24 121.0(11) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C27 C26 C25 119.1(11) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 N1 122.2(10) . .
C26 C27 H27 118.9 . .
N1 C27 H27 118.9 . .
C23 N1 C27 116.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C7 2.008(8) 2_556
Au1 C7 2.008(8) .
P1 F1 1.536(7) 2_655
P1 F1 1.536(7) .
P1 F2 1.577(6) 2_655
P1 F2 1.577(6) .
P1 F3 1.536(8) .
P1 F3 1.536(8) 2_655
C2 C1 1.396(12) .
C2 H2 0.9300 .
C2 C3 1.365(14) .
C3 H3 0.9300 .
C3 C4 1.372(15) .
C4 H4 0.9300 .
C5 C4 1.380(14) .
C5 C6 1.384(11) .
C5 H5 0.9300 .
C6 C1 1.376(11) .
N2 C1 1.372(10) .
N2 C7 1.374(10) .
N2 C22 1.476(10) .
N3 C7 1.355(9) .
N3 C6 1.389(10) .
N3 C8 1.463(10) .
C8 C9 1.505(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N4 C9 1.454(10) .
N4 C10 1.386(10) .
C11 C10 1.382(12) .
C10 C15 1.395(11) .
C11 H11 0.9300 .
C11 C12 1.366(13) .
C12 C13 1.378(14) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C13 1.380(14) .
C14 H14 0.9300 .
C15 C14 1.406(12) .
C15 C16 1.440(13) .
C16 C17 1.388(12) .
C17 H17 0.9300 .
C16 C21 1.413(11) .
C17 C18 1.379(14) .
C18 H18 0.9300 .
C19 C18 1.384(14) .
C19 H19 0.9300 .
C20 C19 1.379(13) .
C20 H20 0.9300 .
C21 C20 1.386(12) .
N4 C21 1.387(10) .
C23 C22 1.510(12) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.320(12) .
C23 N1 1.359(11) .
C24 C25 1.383(16) .
C24 H24 0.9300 .
C26 C25 1.339(16) .
C26 H26 0.9300 .
C25 H25 0.9300 .
C26 C27 1.322(14) .
C27 H27 0.9300 .
N1 C27 1.381(13) .
