#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309968.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_4309968
loop_
_publ_author_name
'Mohammad A. Omary'
'Manal A. Rawashdeh-Omary'
'M. W. Alexander Gonser'
'Oussama Elbjeirami'
'Tom Grimes'
'Thomas R. Cundari'
'Himashinie V. K. Diyabalanage'
'Chammi S. Palehepitiya Gamage'
'H. V. Rasika Dias'
_publ_section_title
;
Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base
Character of Trinuclear Pyrazolato Coinage Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8200
_journal_page_last               8210
_journal_paper_doi               10.1021/ic0508730
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H3 Au3 F18 N6'
_chemical_formula_weight         1200.13
_chemical_name_common            {[3,5-(CF3)2Pz]Au}3
_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                65.9710(10)
_cell_angle_beta                 80.6830(10)
_cell_angle_gamma                80.4810(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0547(3)
_cell_length_b                   11.7744(4)
_cell_length_c                   12.0997(5)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.29
_cell_volume                     1155.56(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9383
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    19.163
_exptl_absorpt_correction_T_max  0.3093
_exptl_absorpt_correction_T_min  0.2270
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.449
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0204
_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)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                4280
_reflns_number_total             4506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508730si20050531_100753_3.cif
_cod_data_source_block           dias119s
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309968
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.185215(19) 0.027750(16) 0.313058(15) 0.01402(6) Uani 1 1 d . . .
Au2 Au 0.320080(19) 0.204866(16) 0.422773(15) 0.01363(6) Uani 1 1 d . . .
Au3 Au 0.253963(18) -0.087657(16) 0.605729(15) 0.01369(6) Uani 1 1 d . . .
N1 N 0.2362(4) 0.1989(4) 0.2021(3) 0.0154(8) Uani 1 1 d . . .
N2 N 0.2675(4) 0.2768(4) 0.2511(3) 0.0156(8) Uani 1 1 d . . .
N3 N 0.3746(4) 0.1328(4) 0.5937(3) 0.0156(8) Uani 1 1 d . . .
N4 N 0.3507(4) 0.0125(3) 0.6673(3) 0.0151(8) Uani 1 1 d . . .
N5 N 0.1575(4) -0.1881(4) 0.5443(3) 0.0150(8) Uani 1 1 d . . .
N6 N 0.1338(4) -0.1424(4) 0.4250(3) 0.0150(8) Uani 1 1 d . . .
F1 F 0.2542(4) 0.4974(3) 0.2917(3) 0.0313(7) Uani 1 1 d . . .
F2 F 0.4595(3) 0.5041(3) 0.1739(4) 0.0484(10) Uani 1 1 d . . .
F3 F 0.2556(4) 0.6064(3) 0.1000(3) 0.0332(7) Uani 1 1 d . . .
F4 F 0.2507(4) 0.0902(3) 0.0311(3) 0.0313(7) Uani 1 1 d . . .
F5 F 0.0465(3) 0.2166(4) -0.0023(3) 0.0444(10) Uani 1 1 d . . .
F6 F 0.2506(3) 0.2732(3) -0.1140(2) 0.0272(7) Uani 1 1 d . . .
F7 F 0.4165(3) -0.2316(2) 0.8549(2) 0.0231(6) Uani 1 1 d . . .
F8 F 0.2222(3) -0.1358(3) 0.9209(3) 0.0259(7) Uani 1 1 d . . .
F9 F 0.4400(3) -0.1425(3) 0.9749(2) 0.0262(7) Uani 1 1 d . . .
F10 F 0.5495(3) 0.3455(3) 0.4979(3) 0.0292(7) Uani 1 1 d . . .
F11 F 0.3378(3) 0.3926(3) 0.5849(3) 0.0306(7) Uani 1 1 d . . .
F12 F 0.5351(4) 0.3389(3) 0.6787(3) 0.0384(8) Uani 1 1 d . . .
F13 F -0.0566(3) -0.1115(3) 0.2366(3) 0.0290(7) Uani 1 1 d . . .
F14 F 0.1642(3) -0.1983(3) 0.2049(3) 0.0261(6) Uani 1 1 d . . .
F15 F -0.0186(4) -0.3112(3) 0.2896(3) 0.0314(7) Uani 1 1 d . . .
F16 F 0.0567(3) -0.4823(3) 0.7687(3) 0.0260(6) Uani 1 1 d . . .
F17 F 0.2777(3) -0.4243(3) 0.7441(3) 0.0281(7) Uani 1 1 d . . .
F18 F 0.0853(3) -0.3209(3) 0.8017(2) 0.0230(6) Uani 1 1 d . . .
C1 C 0.2784(5) 0.3906(4) 0.1606(4) 0.0165(10) Uani 1 1 d . . .
C2 C 0.2553(5) 0.3880(5) 0.0529(4) 0.0186(10) Uani 1 1 d . . .
H2 H 0.257(5) 0.458(5) -0.028(4) 0.019(13) Uiso 1 1 d . . .
C3 C 0.2293(5) 0.2676(4) 0.0816(4) 0.0173(10) Uani 1 1 d . . .
C4 C 0.3117(5) 0.4994(4) 0.1827(4) 0.0180(10) Uani 1 1 d . . .
C5 C 0.1940(5) 0.2113(5) -0.0003(4) 0.0200(10) Uani 1 1 d . . .
C6 C 0.3942(5) -0.0104(4) 0.7766(4) 0.0145(9) Uani 1 1 d . . .
C7 C 0.4492(5) 0.0928(4) 0.7745(4) 0.0153(9) Uani 1 1 d . . .
H7 H 0.494(5) 0.096(5) 0.842(5) 0.026(14) Uiso 1 1 d . . .
C8 C 0.4341(5) 0.1805(4) 0.6576(4) 0.0163(10) Uani 1 1 d . . .
C9 C 0.3673(5) -0.1312(5) 0.8814(4) 0.0183(10) Uani 1 1 d . . .
C10 C 0.4647(5) 0.3147(5) 0.6050(4) 0.0204(10) Uani 1 1 d . . .
C11 C 0.0743(5) -0.2305(4) 0.4071(4) 0.0137(9) Uani 1 1 d . . .
C12 C 0.0579(5) -0.3346(5) 0.5146(4) 0.0182(10) Uani 1 1 d . . .
H12 H 0.023(5) -0.408(4) 0.527(4) 0.005(11) Uiso 1 1 d . . .
C13 C 0.1129(5) -0.3039(4) 0.5989(4) 0.0163(10) Uani 1 1 d . . .
C14 C 0.0409(5) -0.2118(5) 0.2839(4) 0.0187(10) Uani 1 1 d . . .
C15 C 0.1323(5) -0.3826(4) 0.7285(4) 0.0179(10) 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'
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
_geom_angle_publ_flag
N6 Au1 N1 179.45(16) . . ?
N6 Au1 Au2 119.46(11) . . ?
N1 Au1 Au2 60.08(11) . . ?
N6 Au1 Au3 59.85(11) . . ?
N1 Au1 Au3 119.72(11) . . ?
Au2 Au1 Au3 59.731(5) . . ?
N3 Au2 N2 179.46(16) . . ?
N3 Au2 Au3 60.25(11) . . ?
N2 Au2 Au3 119.88(11) . . ?
N3 Au2 Au1 120.39(11) . . ?
N2 Au2 Au1 59.70(11) . . ?
Au3 Au2 Au1 60.279(5) . . ?
N4 Au3 N5 179.90(17) . . ?
N4 Au3 Au2 60.40(11) . . ?
N5 Au3 Au2 119.68(11) . . ?
N4 Au3 Au1 120.18(11) . . ?
N5 Au3 Au1 59.89(11) . . ?
Au2 Au3 Au1 59.991(5) . . ?
C3 N1 N2 106.8(4) . . ?
C3 N1 Au1 133.6(3) . . ?
N2 N1 Au1 118.9(3) . . ?
C1 N2 N1 107.7(4) . . ?
C1 N2 Au2 132.1(3) . . ?
N1 N2 Au2 119.3(3) . . ?
C8 N3 N4 107.9(4) . . ?
C8 N3 Au2 132.5(3) . . ?
N4 N3 Au2 119.6(3) . . ?
C6 N4 N3 107.1(4) . . ?
C6 N4 Au3 133.1(3) . . ?
N3 N4 Au3 119.7(3) . . ?
C13 N5 N6 108.1(4) . . ?
C13 N5 Au3 132.0(3) . . ?
N6 N5 Au3 119.8(3) . . ?
C11 N6 N5 107.6(4) . . ?
C11 N6 Au1 132.0(3) . . ?
N5 N6 Au1 120.4(3) . . ?
N2 C1 C2 110.2(4) . . ?
N2 C1 C4 121.9(4) . . ?
C2 C1 C4 127.8(4) . . ?
C1 C2 C3 104.8(4) . . ?
C1 C2 H2 128(3) . . ?
C3 C2 H2 127(3) . . ?
N1 C3 C2 110.4(4) . . ?
N1 C3 C5 121.1(4) . . ?
C2 C3 C5 128.5(4) . . ?
F1 C4 F3 107.4(4) . . ?
F1 C4 F2 107.2(4) . . ?
F3 C4 F2 106.9(4) . . ?
F1 C4 C1 113.1(4) . . ?
F3 C4 C1 110.3(4) . . ?
F2 C4 C1 111.6(4) . . ?
F6 C5 F5 106.7(4) . . ?
F6 C5 F4 107.1(4) . . ?
F5 C5 F4 107.0(4) . . ?
F6 C5 C3 110.3(4) . . ?
F5 C5 C3 112.1(4) . . ?
F4 C5 C3 113.2(4) . . ?
N4 C6 C7 110.7(4) . . ?
N4 C6 C9 119.9(4) . . ?
C7 C6 C9 129.2(4) . . ?
C6 C7 C8 103.8(4) . . ?
C6 C7 H7 125(3) . . ?
C8 C7 H7 131(3) . . ?
N3 C8 C7 110.5(4) . . ?
N3 C8 C10 121.3(4) . . ?
C7 C8 C10 128.0(4) . . ?
F8 C9 F7 107.8(4) . . ?
F8 C9 F9 107.4(4) . . ?
F7 C9 F9 107.1(4) . . ?
F8 C9 C6 111.3(4) . . ?
F7 C9 C6 113.2(4) . . ?
F9 C9 C6 109.7(4) . . ?
F12 C10 F11 107.6(4) . . ?
F12 C10 F10 107.5(4) . . ?
F11 C10 F10 106.2(4) . . ?
F12 C10 C8 111.2(4) . . ?
F11 C10 C8 111.7(4) . . ?
F10 C10 C8 112.3(4) . . ?
N6 C11 C12 110.5(4) . . ?
N6 C11 C14 121.2(4) . . ?
C12 C11 C14 128.2(4) . . ?
C11 C12 C13 103.9(4) . . ?
C11 C12 H12 128(3) . . ?
C13 C12 H12 128(3) . . ?
N5 C13 C12 109.9(4) . . ?
N5 C13 C15 121.5(4) . . ?
C12 C13 C15 128.5(4) . . ?
F13 C14 F14 107.0(4) . . ?
F13 C14 F15 107.5(4) . . ?
F14 C14 F15 107.2(4) . . ?
F13 C14 C11 112.6(4) . . ?
F14 C14 C11 112.2(4) . . ?
F15 C14 C11 110.1(4) . . ?
F16 C15 F18 107.7(4) . . ?
F16 C15 F17 107.5(4) . . ?
F18 C15 F17 106.3(4) . . ?
F16 C15 C13 110.9(4) . . ?
F18 C15 C13 113.0(4) . . ?
F17 C15 C13 111.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N6 1.990(4) . ?
Au1 N1 1.995(4) . ?
Au1 Au2 3.3503(3) . ?
Au1 Au3 3.3600(3) . ?
Au2 N3 2.001(4) . ?
Au2 N2 2.003(4) . ?
Au2 Au3 3.3415(3) . ?
Au3 N4 1.995(4) . ?
Au3 N5 1.995(4) . ?
N1 C3 1.355(6) . ?
N1 N2 1.362(5) . ?
N2 C1 1.349(6) . ?
N3 C8 1.338(6) . ?
N3 N4 1.364(5) . ?
N4 C6 1.350(6) . ?
N5 C13 1.350(6) . ?
N5 N6 1.360(5) . ?
N6 C11 1.349(6) . ?
F1 C4 1.329(5) . ?
F2 C4 1.334(5) . ?
F3 C4 1.332(5) . ?
F4 C5 1.349(6) . ?
F5 C5 1.330(5) . ?
F6 C5 1.329(5) . ?
F7 C9 1.337(5) . ?
F8 C9 1.325(5) . ?
F9 C9 1.349(5) . ?
F10 C10 1.338(5) . ?
F11 C10 1.334(5) . ?
F12 C10 1.317(5) . ?
F13 C14 1.331(5) . ?
F14 C14 1.333(5) . ?
F15 C14 1.340(5) . ?
F16 C15 1.333(5) . ?
F17 C15 1.342(5) . ?
F18 C15 1.339(5) . ?
C1 C2 1.366(7) . ?
C1 C4 1.496(7) . ?
C2 C3 1.367(7) . ?
C2 H2 0.99(5) . ?
C3 C5 1.493(6) . ?
C6 C7 1.377(6) . ?
C6 C9 1.496(7) . ?
C7 C8 1.383(6) . ?
C7 H7 0.99(5) . ?
C8 C10 1.500(7) . ?
C11 C12 1.384(7) . ?
C11 C14 1.490(6) . ?
C12 C13 1.394(7) . ?
C12 H12 0.92(4) . ?
C13 C15 1.483(6) . ?
