#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309967.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_4309967
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 Ag3 F18 N6'
_chemical_formula_weight         932.84
_chemical_name_common            {[3,5-(CF3)2Pz]Ag}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                74.0340(10)
_cell_angle_beta                 74.7240(10)
_cell_angle_gamma                78.4340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1597(6)
_cell_length_b                   10.5111(6)
_cell_length_c                   11.6798(7)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     1145.72(12)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8934
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0281
_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)+(0.0319P)²+0.2374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                3868
_reflns_number_total             4442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0508730si20050531_100753_2.cif
_cod_data_source_block           dias149s
_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               4309967
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
Ag1 Ag 0.45868(3) 0.50137(3) -0.16051(3) 0.01940(9) Uani 1 1 d . . .
Ag2 Ag 0.13406(3) 0.61105(3) 0.00485(3) 0.02058(9) Uani 1 1 d . . .
Ag3 Ag 0.32333(3) 0.32753(3) 0.14153(3) 0.01921(9) Uani 1 1 d . . .
N1 N 0.5061(3) 0.2505(3) 0.0348(3) 0.0188(7) Uani 1 1 d . . .
N2 N 0.5635(3) 0.3200(3) -0.0793(3) 0.0188(7) Uani 1 1 d . . .
N3 N 0.3326(3) 0.6671(3) -0.2407(3) 0.0207(7) Uani 1 1 d . . .
N4 N 0.2105(3) 0.7139(3) -0.1733(3) 0.0223(7) Uani 1 1 d . . .
N5 N 0.0531(3) 0.5047(3) 0.1799(3) 0.0197(7) Uani 1 1 d . . .
N6 N 0.1309(3) 0.4000(3) 0.2380(3) 0.0187(7) Uani 1 1 d . . .
C1 C 0.6728(4) 0.2381(4) -0.1252(3) 0.0183(8) Uani 1 1 d . . .
C2 C 0.6897(4) 0.1181(4) -0.0429(4) 0.0241(9) Uani 1 1 d . . .
H2 H 0.7593 0.0440 -0.0518 0.029 Uiso 1 1 calc R . .
C3 C 0.5821(4) 0.1299(4) 0.0560(4) 0.0213(8) Uani 1 1 d . A .
C4 C 0.7537(4) 0.2767(4) -0.2538(4) 0.0223(9) Uani 1 1 d . . .
C5 C 0.5466(4) 0.0268(4) 0.1726(4) 0.0271(9) Uani 1 1 d . . .
C6 C 0.1489(4) 0.8178(4) -0.2467(4) 0.0220(9) Uani 1 1 d . . .
C7 C 0.2292(4) 0.8396(4) -0.3640(4) 0.0238(9) Uani 1 1 d . . .
H7 H 0.2105 0.9051 -0.4343 0.029 Uiso 1 1 calc R . .
C8 C 0.3427(4) 0.7441(4) -0.3550(3) 0.0201(8) Uani 1 1 d . . .
C9 C 0.0177(4) 0.8935(4) -0.1955(4) 0.0266(9) Uani 1 1 d . . .
C10 C 0.4629(4) 0.7161(4) -0.4545(4) 0.0276(10) Uani 1 1 d . . .
C11 C 0.0555(4) 0.3588(4) 0.3517(3) 0.0194(8) Uani 1 1 d . . .
C12 C -0.0719(4) 0.4360(4) 0.3684(3) 0.0199(8) Uani 1 1 d . . .
H12 H -0.1446 0.4282 0.4393 0.024 Uiso 1 1 calc R . .
C13 C -0.0684(4) 0.5272(4) 0.2577(3) 0.0193(8) Uani 1 1 d . . .
C14 C 0.1110(4) 0.2444(4) 0.4428(4) 0.0245(9) Uani 1 1 d . . .
C15 C -0.1758(4) 0.6386(4) 0.2192(4) 0.0221(9) Uani 1 1 d . . .
F1 F 0.7212(2) 0.4059(2) -0.3072(2) 0.0311(6) Uani 1 1 d . . .
F2 F 0.7317(2) 0.2050(2) -0.3240(2) 0.0289(5) Uani 1 1 d . . .
F3 F 0.8893(2) 0.2564(2) -0.2596(2) 0.0293(6) Uani 1 1 d . . .
F4 F 0.4106(3) 0.0389(3) 0.2190(3) 0.0478(11) Uani 0.916(6) 1 d P A 1
F5 F 0.6087(5) 0.0297(4) 0.2550(3) 0.0630(15) Uani 0.916(6) 1 d P A 1
F6 F 0.5796(3) -0.0967(2) 0.1525(2) 0.0320(8) Uani 0.916(6) 1 d P A 1
F7 F -0.0694(2) 0.8154(2) -0.1131(2) 0.0363(6) Uani 1 1 d . . .
F8 F 0.0363(3) 0.9798(3) -0.1384(3) 0.0473(7) Uani 1 1 d . . .
F9 F -0.0502(3) 0.9618(3) -0.2817(2) 0.0463(7) Uani 1 1 d . . .
F10 F 0.4955(3) 0.8266(3) -0.5367(2) 0.0467(7) Uani 1 1 d . . .
F11 F 0.4399(3) 0.6340(3) -0.5142(2) 0.0404(7) Uani 1 1 d . . .
F12 F 0.5753(2) 0.6552(3) -0.4112(2) 0.0425(7) Uani 1 1 d . . .
F13 F 0.1457(2) 0.2851(2) 0.5289(2) 0.0328(6) Uani 1 1 d . . .
F14 F 0.0182(3) 0.1609(2) 0.5016(2) 0.0343(6) Uani 1 1 d . . .
F15 F 0.2246(2) 0.1719(2) 0.3920(2) 0.0340(6) Uani 1 1 d . . .
F16 F -0.2946(2) 0.6325(2) 0.3026(2) 0.0323(6) Uani 1 1 d . . .
F17 F -0.1386(2) 0.7586(2) 0.1999(2) 0.0312(6) Uani 1 1 d . . .
F18 F -0.2032(2) 0.6343(2) 0.1129(2) 0.0258(5) Uani 1 1 d . . .
F4A F 0.478(3) 0.094(3) 0.272(2) 0.020(7) Uiso 0.084(6) 1 d P A 2
F5A F 0.675(4) -0.014(4) 0.221(4) 0.039(11) Uiso 0.084(6) 1 d P A 2
F6A F 0.485(4) -0.047(4) 0.178(3) 0.043(10) Uiso 0.084(6) 1 d P A 2
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'
Ag Ag -0.8971 1.1015 '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
N2 Ag1 N3 172.01(12) . . ?
N2 Ag1 Ag3 93.01(8) . 2_665 ?
N3 Ag1 Ag3 94.93(9) . 2_665 ?
N5 Ag2 N4 177.69(13) . . ?
N6 Ag3 N1 174.73(12) . . ?
N6 Ag3 Ag1 106.69(9) . 2_665 ?
N1 Ag3 Ag1 77.91(9) . 2_665 ?
C3 N1 N2 107.7(3) . . ?
C3 N1 Ag3 129.9(3) . . ?
N2 N1 Ag3 122.3(2) . . ?
C1 N2 N1 106.7(3) . . ?
C1 N2 Ag1 132.0(3) . . ?
N1 N2 Ag1 120.2(2) . . ?
C8 N3 N4 106.5(3) . . ?
C8 N3 Ag1 133.2(3) . . ?
N4 N3 Ag1 120.3(2) . . ?
C6 N4 N3 108.3(3) . . ?
C6 N4 Ag2 129.9(3) . . ?
N3 N4 Ag2 121.2(2) . . ?
C13 N5 N6 108.4(3) . . ?
C13 N5 Ag2 130.9(3) . . ?
N6 N5 Ag2 120.5(2) . . ?
N5 N6 C11 106.9(3) . . ?
N5 N6 Ag3 119.2(2) . . ?
C11 N6 Ag3 133.6(3) . . ?
N2 C1 C2 111.1(3) . . ?
N2 C1 C4 121.5(3) . . ?
C2 C1 C4 127.2(3) . . ?
C1 C2 C3 103.9(4) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
N1 C3 C2 110.5(3) . . ?
N1 C3 C5 121.9(3) . . ?
C2 C3 C5 127.6(4) . . ?
F3 C4 F2 106.9(3) . . ?
F3 C4 F1 106.9(3) . . ?
F2 C4 F1 106.8(3) . . ?
F3 C4 C1 111.8(3) . . ?
F2 C4 C1 111.4(3) . . ?
F1 C4 C1 112.7(3) . . ?
F6A C5 F5 126.1(18) . . ?
F6A C5 F4 58(2) . . ?
F5 C5 F4 108.9(4) . . ?
F6A C5 F6 48(2) . . ?
F5 C5 F6 107.3(4) . . ?
F4 C5 F6 104.7(4) . . ?
F6A C5 F4A 107(2) . . ?
F5 C5 F4A 58.3(10) . . ?
F4 C5 F4A 56.3(10) . . ?
F6 C5 F4A 139.8(10) . . ?
F6A C5 C3 120.0(18) . . ?
F5 C5 C3 113.4(4) . . ?
F4 C5 C3 111.3(3) . . ?
F6 C5 C3 110.8(3) . . ?
F4A C5 C3 109.3(10) . . ?
F6A C5 F5A 120(2) . . ?
F5 C5 F5A 32.6(14) . . ?
F4 C5 F5A 136.9(16) . . ?
F6 C5 F5A 82.0(15) . . ?
F4A C5 F5A 90.9(18) . . ?
C3 C5 F5A 105.4(16) . . ?
N4 C6 C7 110.1(4) . . ?
N4 C6 C9 120.0(4) . . ?
C7 C6 C9 129.8(4) . . ?
C8 C7 C6 103.6(4) . . ?
C8 C7 H7 128.2 . . ?
C6 C7 H7 128.2 . . ?
N3 C8 C7 111.5(3) . . ?
N3 C8 C10 120.5(3) . . ?
C7 C8 C10 127.9(4) . . ?
F8 C9 F9 107.7(3) . . ?
F8 C9 F7 105.6(3) . . ?
F9 C9 F7 105.7(3) . . ?
F8 C9 C6 112.3(4) . . ?
F9 C9 C6 111.8(3) . . ?
F7 C9 C6 113.2(3) . . ?
F10 C10 F11 107.0(4) . . ?
F10 C10 F12 107.7(3) . . ?
F11 C10 F12 105.3(3) . . ?
F10 C10 C8 112.0(3) . . ?
F11 C10 C8 112.5(3) . . ?
F12 C10 C8 111.9(3) . . ?
N6 C11 C12 111.0(3) . . ?
N6 C11 C14 121.5(3) . . ?
C12 C11 C14 127.5(3) . . ?
C13 C12 C11 103.5(3) . . ?
C13 C12 H12 128.3 . . ?
C11 C12 H12 128.3 . . ?
N5 C13 C12 110.2(3) . . ?
N5 C13 C15 120.6(3) . . ?
C12 C13 C15 129.1(3) . . ?
F14 C14 F15 107.2(3) . . ?
F14 C14 F13 106.4(3) . . ?
F15 C14 F13 106.2(3) . . ?
F14 C14 C11 111.6(3) . . ?
F15 C14 C11 112.9(3) . . ?
F13 C14 C11 112.2(3) . . ?
F17 C15 F16 108.1(3) . . ?
F17 C15 F18 105.8(3) . . ?
F16 C15 F18 106.8(3) . . ?
F17 C15 C13 112.8(3) . . ?
F16 C15 C13 111.2(3) . . ?
F18 C15 C13 111.8(3) . . ?
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
Ag1 N2 2.095(3) . ?
Ag1 N3 2.096(3) . ?
Ag1 Ag3 3.2037(4) 2_665 ?
Ag2 N5 2.081(3) . ?
Ag2 N4 2.085(3) . ?
Ag3 N6 2.094(3) . ?
Ag3 N1 2.095(3) . ?
Ag3 Ag1 3.2037(4) 2_665 ?
N1 C3 1.341(5) . ?
N1 N2 1.370(4) . ?
N2 C1 1.349(5) . ?
N3 C8 1.347(5) . ?
N3 N4 1.362(4) . ?
N4 C6 1.346(5) . ?
N5 C13 1.347(5) . ?
N5 N6 1.349(4) . ?
N6 C11 1.349(5) . ?
C1 C2 1.370(5) . ?
C1 C4 1.498(5) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.499(5) . ?
C4 F3 1.338(4) . ?
C4 F2 1.338(4) . ?
C4 F1 1.344(4) . ?
C5 F6A 1.07(3) . ?
C5 F5 1.291(5) . ?
C5 F4 1.339(5) . ?
C5 F6 1.342(5) . ?
C5 F4A 1.47(3) . ?
C5 F5A 1.50(4) . ?
C6 C7 1.382(5) . ?
C6 C9 1.478(6) . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 C10 1.491(5) . ?
C9 F8 1.331(5) . ?
C9 F9 1.333(5) . ?
C9 F7 1.338(5) . ?
C10 F10 1.324(5) . ?
C10 F11 1.334(5) . ?
C10 F12 1.342(4) . ?
C11 C12 1.380(5) . ?
C11 C14 1.495(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.490(5) . ?
C14 F14 1.338(4) . ?
C14 F15 1.341(4) . ?
C14 F13 1.342(5) . ?
C15 F17 1.333(4) . ?
C15 F16 1.336(4) . ?
C15 F18 1.355(4) . ?
