#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101798.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_4101798
loop_
_publ_author_name
'Antonio Laguna'
'Tania Lasanta'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'Panče Naumov'
'M. Elena Olmos'
_publ_section_title
;
 Combining Aurophilic Interactions and Halogen Bonding To Control the
 Luminescence from Bimetallic Gold-Silver Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              456
_journal_page_last               457
_journal_paper_doi               10.1021/ja909241m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C28 H6 Ag2 Au2 F16 I4 N2'
_chemical_formula_sum            'C28 H6 Ag2 Au2 F16 I4 N2'
_chemical_formula_weight         1791.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4331(5)
_cell_length_b                   15.6926(5)
_cell_length_c                   14.7773(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3820.3(2)
_computing_cell_refinement       'APEX2 software (Bruker, 2007)'
_computing_data_collection       'APEX2 software (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer confocal TXS mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48782
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    12.002
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    3.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.056
_refine_diff_density_max         3.137
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0323
_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)+(0.0359P)²+29.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                4973
_reflns_number_total             5578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909241m_si_001_5.cif
_cod_data_source_block           lag1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3820.31(19)
_cod_database_code               4101798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.41482(3) -0.10850(5) 0.32441(5) 0.1004(2) Uani 1 1 d . . .
C5 C 0.2696(4) 0.0019(5) 0.2228(5) 0.0593(14) Uani 1 1 d . . .
C11 C -0.1977(4) 0.1837(4) 0.1111(4) 0.0533(13) Uani 1 1 d . . .
C12 C -0.1207(3) 0.1530(4) 0.1259(4) 0.0469(11) Uani 1 1 d . . .
Au1 Au 0.010157(12) 0.018888(13) 0.154812(12) 0.04306(7) Uani 1 1 d . . .
Ag2 Ag -0.03958(3) 0.09060(3) -0.02390(3) 0.05870(13) Uani 1 1 d . . .
I2 I -0.37971(3) 0.17904(4) 0.05629(5) 0.08473(17) Uani 1 1 d . . .
C1 C 0.1272(3) -0.0276(3) 0.1947(3) 0.0451(11) Uani 1 1 d . . .
C2 C 0.1526(3) -0.1046(4) 0.2400(4) 0.0497(12) Uani 1 1 d . . .
C6 C 0.1893(4) 0.0244(4) 0.1879(4) 0.0522(12) Uani 1 1 d . . .
C8 C -0.1736(4) 0.0205(3) 0.0664(4) 0.0491(11) Uani 1 1 d . . .
C7 C -0.1053(3) 0.0699(3) 0.1060(3) 0.0440(10) Uani 1 1 d . . .
C4 C 0.2931(4) -0.0748(5) 0.2684(4) 0.0613(15) Uani 1 1 d . . .
C9 C -0.2512(4) 0.0506(4) 0.0499(4) 0.0560(13) Uani 1 1 d . . .
C10 C -0.2649(3) 0.1324(4) 0.0733(4) 0.0548(13) Uani 1 1 d . . .
F12 F -0.0585(2) 0.2072(2) 0.1634(3) 0.0657(9) Uani 1 1 d . . .
F2 F 0.0975(2) -0.1592(3) 0.2525(3) 0.0654(9) Uani 1 1 d . . .
F8 F -0.1661(3) -0.0615(2) 0.0443(3) 0.0701(10) Uani 1 1 d . . .
F11 F -0.2073(3) 0.2657(3) 0.1328(3) 0.0773(11) Uani 1 1 d . . .
F3 F 0.2521(3) -0.2031(3) 0.3210(4) 0.0857(13) Uani 1 1 d . . .
F9 F -0.3149(3) -0.0018(3) 0.0123(4) 0.0833(13) Uani 1 1 d . . .
F6 F 0.1713(3) 0.1025(3) 0.1480(3) 0.0753(11) Uani 1 1 d . . .
F5 F 0.3259(3) 0.0567(4) 0.2132(4) 0.0895(14) Uani 1 1 d . . .
C3 C 0.2328(4) -0.1280(4) 0.2765(4) 0.0575(14) Uani 1 1 d . . .
N1 N 0.0337(4) 0.2030(4) -0.0414(5) 0.0685(14) Uani 1 1 d . . .
C14 C 0.0752(5) 0.2488(5) -0.0584(7) 0.078(2) Uani 1 1 d . . .
C13 C 0.1279(10) 0.3102(9) -0.0804(12) 0.176(8) Uani 1 1 d . . .
H13A H 0.0964 0.3470 -0.1308 0.264 Uiso 1 1 calc R . .
H13B H 0.1678 0.2811 -0.1007 0.264 Uiso 1 1 calc R . .
H13C H 0.1545 0.3435 -0.0245 0.264 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 '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'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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'
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
F5 C5 C6 119.1(7) . . ?
F5 C5 C4 120.1(6) . . ?
C6 C5 C4 120.8(6) . . ?
F11 C11 C12 119.1(6) . . ?
F11 C11 C10 119.8(5) . . ?
C12 C11 C10 121.0(5) . . ?
F12 C12 C11 117.3(5) . . ?
F12 C12 C7 119.7(5) . . ?
C11 C12 C7 123.0(5) . . ?
C1 Au1 C7 175.52(19) . . ?
C1 Au1 Ag2 113.08(14) . . ?
C7 Au1 Ag2 62.52(13) . . ?
C1 Au1 Ag2 65.58(14) . 5 ?
C7 Au1 Ag2 112.34(14) . 5 ?
Ag2 Au1 Ag2 69.655(16) . 5 ?
C1 Au1 Au1 98.28(13) . 2 ?
C7 Au1 Au1 85.74(13) . 2 ?
Ag2 Au1 Au1 145.239(13) . 2 ?
Ag2 Au1 Au1 141.011(10) 5 2 ?
N1 Ag2 C7 126.8(2) . . ?
N1 Ag2 C1 110.7(2) . 5 ?
C7 Ag2 C1 113.77(17) . 5 ?
N1 Ag2 Au1 114.96(17) . . ?
C7 Ag2 Au1 45.73(11) . . ?
C1 Ag2 Au1 131.36(12) 5 . ?
N1 Ag2 Au1 99.54(16) . 5 ?
C7 Ag2 Au1 132.77(12) . 5 ?
C1 Ag2 Au1 44.61(11) 5 5 ?
Au1 Ag2 Au1 110.345(16) . 5 ?
N1 Ag2 Ag2 120.92(15) . 5 ?
C7 Ag2 Ag2 89.30(11) . 5 ?
C1 Ag2 Ag2 87.18(11) 5 5 ?
Au1 Ag2 Ag2 55.477(13) . 5 ?
Au1 Ag2 Ag2 54.869(13) 5 5 ?
C2 C1 C6 114.6(5) . . ?
C2 C1 Au1 125.2(4) . . ?
C6 C1 Au1 119.7(4) . . ?
C2 C1 Ag2 97.3(4) . 5 ?
C6 C1 Ag2 111.6(3) . 5 ?
Au1 C1 Ag2 69.81(15) . 5 ?
F2 C2 C3 117.2(5) . . ?
F2 C2 C1 119.6(5) . . ?
C3 C2 C1 123.2(6) . . ?
F6 C6 C5 117.4(6) . . ?
F6 C6 C1 119.4(5) . . ?
C5 C6 C1 123.2(6) . . ?
F8 C8 C9 117.0(5) . . ?
F8 C8 C7 120.1(5) . . ?
C9 C8 C7 122.9(5) . . ?
C8 C7 C12 114.7(5) . . ?
C8 C7 Au1 122.5(4) . . ?
C12 C7 Au1 121.8(4) . . ?
C8 C7 Ag2 106.8(3) . . ?
C12 C7 Ag2 101.9(4) . . ?
Au1 C7 Ag2 71.75(15) . . ?
C5 C4 C3 117.5(6) . . ?
C5 C4 I1 121.3(5) . . ?
C3 C4 I1 121.2(5) . . ?
F9 C9 C10 119.1(6) . . ?
F9 C9 C8 119.6(6) . . ?
C10 C9 C8 121.3(6) . . ?
C9 C10 C11 117.0(5) . . ?
C9 C10 I2 122.9(5) . . ?
C11 C10 I2 120.2(5) . . ?
F3 C3 C2 119.3(6) . . ?
F3 C3 C4 120.1(6) . . ?
C2 C3 C4 120.7(6) . . ?
C14 N1 Ag2 167.9(6) . . ?
N1 C14 C13 178.5(10) . . ?
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
I1 C4 2.079(6) . ?
C5 F5 1.346(8) . ?
C5 C6 1.371(9) . ?
C5 C4 1.375(10) . ?
C11 F11 1.350(7) . ?
C11 C12 1.373(8) . ?
C11 C10 1.381(9) . ?
C12 F12 1.347(6) . ?
C12 C7 1.384(7) . ?
Au1 C1 2.064(5) . ?
Au1 C7 2.064(5) . ?
Au1 Ag2 2.7377(4) . ?
Au1 Ag2 2.7580(5) 5 ?
Au1 Au1 2.9481(3) 2 ?
Ag2 N1 2.242(6) . ?
Ag2 C7 2.557(5) . ?
Ag2 C1 2.676(5) 5 ?
Ag2 Au1 2.7580(5) 5 ?
Ag2 Ag2 3.1386(9) 5 ?
I2 C10 2.068(6) . ?
C1 C2 1.382(8) . ?
C1 C6 1.385(8) . ?
C1 Ag2 2.676(5) 5 ?
C2 F2 1.345(7) . ?
C2 C3 1.375(8) . ?
C6 F6 1.352(7) . ?
C8 F8 1.344(6) . ?
C8 C9 1.376(8) . ?
C8 C7 1.381(8) . ?
C4 C3 1.378(10) . ?
C9 F9 1.347(7) . ?
C9 C10 1.370(9) . ?
F3 C3 1.337(7) . ?
N1 C14 1.105(9) . ?
C14 C13 1.441(13) . ?
