#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:36:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180229 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111512.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111512
loop_
_publ_author_name
'Reichert, W. Matthew'
'Holbrey, John D.'
'Vigour, Kate B.'
'Morgan, Tonya D.'
'Broker, Grant A.'
'Rogers, Robin D.'
_publ_section_title
;
 Approaches to crystallization from ionic liquids: complex
 solvents?complex results, or, a strategy for controlled formation of new
 supramolecular architectures?
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_page_first              4767
_journal_paper_doi               10.1039/b608496f
_journal_year                    2006
_chemical_formula_sum            'C28 H24 Ag3 B F16 N14 O8 S4'
_chemical_formula_weight         1451.27
_chemical_name_common            (Ag(pyrimidine)2)3(BF4)(NTf2)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                   6.328(3)
_cell_length_b                   31.404(14)
_cell_length_c                   24.166(11)
_cell_measurement_temperature    173(2)
_cell_volume                     4802(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20084
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.508
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+65.0791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3266
_reflns_number_total             3536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608496fsup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbcm
_cod_database_code               7111512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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 1.19404(12) 0.39809(2) 0.61863(3) 0.0318(2) Uani 1 1 d . . .
Ag2 Ag 1.18346(17) 0.22718(3) 0.7500 0.0324(3) Uani 1 2 d S . .
B1 B 1.701(3) 0.3435(5) 0.7500 0.032(4) Uani 1 2 d S . .
F1 F 1.4431(15) 0.2010(2) 0.5874(4) 0.086(3) Uani 1 1 d . . .
F2 F 1.5903(12) 0.1421(3) 0.6089(4) 0.079(3) Uani 1 1 d . . .
F3 F 1.4993(13) 0.1540(2) 0.5255(3) 0.068(2) Uani 1 1 d . . .
F4 F 0.9113(11) 0.0605(2) 0.6687(4) 0.071(2) Uani 1 1 d . . .
F5 F 0.9365(10) 0.0139(2) 0.6066(3) 0.0526(19) Uani 1 1 d . . .
F6 F 1.0744(11) 0.0021(2) 0.6849(3) 0.0563(19) Uani 1 1 d . . .
F7 F 1.888(2) 0.3300(5) 0.7500 0.163(9) Uani 1 2 d S A .
F9 F 1.716(5) 0.3883(9) 0.7500 0.103(9) Uiso 0.50 2 d SP A 1
F10 F 1.629(5) 0.3355(9) 0.6990(13) 0.173(11) Uiso 0.50 1 d P A 1
F9A F 1.554(5) 0.3129(9) 0.7500 0.101(9) Uiso 0.50 2 d SP A 2
F10A F 1.665(6) 0.3708(12) 0.7120(14) 0.215(15) Uiso 0.50 1 d P A 2
S1 S 1.1867(5) 0.13745(8) 0.59266(11) 0.0347(6) Uani 1 1 d . . .
S2 S 1.2834(4) 0.05473(8) 0.62545(10) 0.0265(6) Uani 1 1 d . . .
O1 O 1.1465(12) 0.1492(2) 0.6482(3) 0.0412(19) Uani 1 1 d . . .
O2 O 1.0566(14) 0.1544(2) 0.5507(3) 0.051(2) Uani 1 1 d . . .
O3 O 1.3747(11) 0.0705(2) 0.6749(3) 0.042(2) Uani 1 1 d . . .
O4 O 1.3814(11) 0.0203(2) 0.5969(3) 0.0410(19) Uani 1 1 d . . .
N1 N 1.2186(14) 0.0883(3) 0.5811(3) 0.031(2) Uani 1 1 d . . .
N2 N 1.2678(11) 0.4304(2) 0.7015(3) 0.0232(18) Uani 1 1 d . . .
N4 N 0.5089(12) 0.4200(2) 0.5756(3) 0.026(2) Uani 1 1 d . . .
N6 N 0.8805(12) 0.4178(3) 0.5743(4) 0.031(2) Uani 1 1 d . . .
N8 N 1.1260(14) 0.3265(3) 0.6161(4) 0.036(2) Uani 1 1 d . . .
N9 N 1.1085(14) 0.2629(2) 0.6689(4) 0.034(2) Uani 1 1 d . . .
N10 N 0.8610(16) 0.1888(3) 0.7500 0.028(3) Uani 1 2 d S . .
N12 N 0.4902(18) 0.1907(4) 0.7500 0.025(3) Uani 1 2 d S . .
C1 C 1.450(2) 0.1597(4) 0.5774(5) 0.049(3) Uani 1 1 d . . .
C2 C 1.0357(17) 0.0317(4) 0.6478(5) 0.038(3) Uani 1 1 d . . .
C3 C 1.3883(15) 0.4654(3) 0.7022(4) 0.027(2) Uani 1 1 d . . .
H3B H 1.4297 0.4778 0.6680 0.032 Uiso 1 1 calc R . .
C4 C 1.453(2) 0.4839(4) 0.7500 0.029(3) Uani 1 2 d S . .
H4C H 1.5405 0.5085 0.7500 0.035 Uiso 1 2 calc SR . .
C7 C 1.214(2) 0.4149(5) 0.7500 0.031(3) Uani 1 2 d S . .
H7A H 1.1275 0.3901 0.7500 0.037 Uiso 1 2 calc SR . .
C9 C 0.5120(17) 0.4388(4) 0.5263(4) 0.036(3) Uani 1 1 d . . .
H9A H 0.3821 0.4471 0.5098 0.043 Uiso 1 1 calc R . .
C10 C 0.6953(16) 0.4464(4) 0.4987(4) 0.041(3) Uani 1 1 d . . .
H10A H 0.6960 0.4590 0.4629 0.049 Uiso 1 1 calc R . .
C14 C 0.6956(15) 0.4111(3) 0.5976(4) 0.030(2) Uani 1 1 d . . .
H14A H 0.6958 0.3988 0.6335 0.036 Uiso 1 1 calc R . .
C19 C 0.8789(15) 0.4350(4) 0.5247(4) 0.034(3) Uani 1 1 d . . .
H19A H 1.0096 0.4398 0.5064 0.041 Uiso 1 1 calc R . .
C21 C 1.1743(17) 0.3021(3) 0.6589(5) 0.036(3) Uani 1 1 d . . .
H21A H 1.2671 0.3142 0.6855 0.044 Uiso 1 1 calc R . .
C25 C 0.997(2) 0.3091(4) 0.5792(5) 0.048(3) Uani 1 1 d . . .
H25A H 0.9590 0.3252 0.5474 0.058 Uiso 1 1 calc R . .
C26 C 0.916(2) 0.2690(4) 0.5847(5) 0.057(4) Uani 1 1 d . . .
H26A H 0.8223 0.2572 0.5580 0.069 Uiso 1 1 calc R . .
C27 C 0.977(2) 0.2467(4) 0.6306(4) 0.044(3) Uani 1 1 d . . .
H27A H 0.9236 0.2187 0.6356 0.053 Uiso 1 1 calc R . .
C30 C 0.855(2) 0.1463(4) 0.7500 0.026(3) Uani 1 2 d S . .
H30A H 0.9835 0.1307 0.7500 0.031 Uiso 1 2 calc SR . .
C31 C 0.679(2) 0.2084(4) 0.7500 0.031(3) Uani 1 2 d S . .
H31A H 0.6835 0.2387 0.7500 0.037 Uiso 1 2 calc SR . .
C32 C 0.671(2) 0.1254(4) 0.7500 0.028(3) Uani 1 2 d S . .
H32A H 0.6680 0.0951 0.7500 0.034 Uiso 1 2 calc SR . .
C34 C 0.486(2) 0.1484(5) 0.7500 0.032(4) Uani 1 2 d S . .
H34A H 0.3544 0.1340 0.7500 0.038 Uiso 1 2 calc SR . .
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N8 Ag1 N2 119.8(3) . .
N8 Ag1 N6 95.0(3) . .
N2 Ag1 N6 117.1(3) . .
N8 Ag1 N4 115.8(3) . 1_655
N2 Ag1 N4 94.8(3) . 1_655
N6 Ag1 N4 116.1(3) . 1_655
N12 Ag2 N9 115.1(2) 1_655 .
N12 Ag2 N9 115.1(2) 1_655 6_557
N9 Ag2 N9 116.2(4) . 6_557
N12 Ag2 N10 118.9(4) 1_655 .
N9 Ag2 N10 94.0(3) . .
N9 Ag2 N10 94.0(3) 6_557 .
F7 B1 F10A 113(2) . 6_557
F7 B1 F10A 113(2) . .
F10A B1 F10A 92(3) 6_557 .
F7 B1 F9A 114.3(19) . .
F10A B1 F9A 111(2) 6_557 .
F10A B1 F9A 111(2) . .
F7 B1 F10 104.7(17) . 6_557
F10A B1 F10 53.4(16) 6_557 6_557
F10A B1 F10 137(2) . 6_557
F9A B1 F10 68.3(16) . 6_557
F7 B1 F10 104.7(17) . .
F10A B1 F10 137(2) 6_557 .
F10A B1 F10 53.4(16) . .
F9A B1 F10 68.3(16) . .
F10 B1 F10 134(3) 6_557 .
F7 B1 F9 106(2) . .
F10A B1 F9 48.9(17) 6_557 .
F10A B1 F9 48.9(17) . .
F9A B1 F9 140(2) . .
F10 B1 F9 102.2(16) 6_557 .
F10 B1 F9 102.2(16) . .
O2 S1 O1 118.6(5) . .
O2 S1 N1 108.4(5) . .
O1 S1 N1 116.5(4) . .
O2 S1 C1 103.9(5) . .
O1 S1 C1 104.6(5) . .
N1 S1 C1 102.7(5) . .
O3 S2 O4 119.7(5) . .
O3 S2 N1 116.9(4) . .
O4 S2 N1 107.1(5) . .
O3 S2 C2 103.9(5) . .
O4 S2 C2 102.6(5) . .
N1 S2 C2 104.4(5) . .
S2 N1 S1 124.9(5) . .
C7 N2 C3 116.3(9) . .
C7 N2 Ag1 124.1(7) . .
C3 N2 Ag1 119.4(6) . .
C14 N4 C9 116.1(9) . .
C14 N4 Ag1 121.1(6) . 1_455
C9 N4 Ag1 122.6(7) . 1_455
C14 N6 C19 116.6(8) . .
C14 N6 Ag1 121.2(6) . .
C19 N6 Ag1 122.2(7) . .
C21 N8 C25 115.3(9) . .
C21 N8 Ag1 120.3(7) . .
C25 N8 Ag1 122.6(7) . .
C21 N9 C27 114.8(9) . .
C21 N9 Ag2 123.0(7) . .
C27 N9 Ag2 121.9(7) . .
C31 N10 C30 116.5(12) . .
C31 N10 Ag2 121.3(9) . .
C30 N10 Ag2 122.2(8) . .
C31 N12 C34 116.1(12) . .
C31 N12 Ag2 124.4(9) . 1_455
C34 N12 Ag2 119.5(9) . 1_455
F2 C1 F3 110.1(12) . .
F2 C1 F1 109.5(12) . .
F3 C1 F1 108.7(10) . .
F2 C1 S1 109.9(8) . .
F3 C1 S1 110.8(9) . .
F1 C1 S1 107.8(9) . .
F4 C2 F5 107.6(9) . .
F4 C2 F6 109.9(10) . .
F5 C2 F6 107.9(9) . .
F4 C2 S2 111.3(7) . .
F5 C2 S2 111.1(8) . .
F6 C2 S2 109.0(8) . .
N2 C3 C4 122.4(10) . .
N2 C3 H3B 118.8 . .
C4 C3 H3B 118.8 . .
C3 C4 C3 116.7(13) 6_557 .
C3 C4 H4C 121.6 6_557 .
C3 C4 H4C 121.6 . .
N2 C7 N2 126.0(13) 6_557 .
N2 C7 H7A 117.0 6_557 .
N2 C7 H7A 117.0 . .
N4 C9 C10 122.0(10) . .
N4 C9 H9A 119.0 . .
C10 C9 H9A 119.0 . .
C9 C10 C19 116.9(9) . .
C9 C10 H10A 121.5 . .
C19 C10 H10A 121.5 . .
N6 C14 N4 126.1(8) . .
N6 C14 H14A 117.0 . .
N4 C14 H14A 117.0 . .
N6 C19 C10 122.2(9) . .
N6 C19 H19A 118.9 . .
C10 C19 H19A 118.9 . .
N9 C21 N8 127.6(10) . .
N9 C21 H21A 116.2 . .
N8 C21 H21A 116.2 . .
N8 C25 C26 123.1(11) . .
N8 C25 H25A 118.5 . .
C26 C25 H25A 118.5 . .
C25 C26 C27 116.5(11) . .
C25 C26 H26A 121.8 . .
C27 C26 H26A 121.8 . .
N9 C27 C26 122.6(11) . .
N9 C27 H27A 118.7 . .
C26 C27 H27A 118.7 . .
N10 C30 C32 121.1(12) . .
N10 C30 H30A 119.4 . .
C32 C30 H30A 119.4 . .
N10 C31 N12 126.8(13) . .
N10 C31 H31A 116.6 . .
N12 C31 H31A 116.6 . .
C30 C32 C34 118.7(12) . .
C30 C32 H32A 120.6 . .
C34 C32 H32A 120.6 . .
N12 C34 C32 120.7(13) . .
N12 C34 H34A 119.6 . .
C32 C34 H34A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N8 2.288(9) .
Ag1 N2 2.294(8) .
Ag1 N6 2.337(8) .
Ag1 N4 2.351(8) 1_655
Ag2 N12 2.254(11) 1_655
Ag2 N9 2.307(9) .
Ag2 N9 2.307(9) 6_557
Ag2 N10 2.369(10) .
B1 F7 1.26(2) .
B1 F10A 1.27(4) 6_557
B1 F10A 1.27(4) .
B1 F9A 1.34(3) .
B1 F10 1.34(3) 6_557
B1 F10 1.34(3) .
B1 F9 1.41(3) .
F1 C1 1.318(14) .
F2 C1 1.294(14) .
F3 C1 1.304(14) .
F4 C2 1.300(12) .
F5 C2 1.304(13) .
F6 C2 1.314(13) .
S1 O2 1.410(8) .
S1 O1 1.415(8) .
S1 N1 1.582(8) .
S1 C1 1.845(13) .
S2 O3 1.416(8) .
S2 O4 1.424(8) .
S2 N1 1.558(8) .
S2 C2 1.809(10) .
N2 C7 1.315(10) .
N2 C3 1.337(12) .
N4 C14 1.325(13) .
N4 C9 1.330(13) .
N4 Ag1 2.351(8) 1_455
N6 C14 1.315(13) .
N6 C19 1.316(13) .
N8 C21 1.323(13) .
N8 C25 1.328(14) .
N9 C21 1.323(13) .
N9 C27 1.347(14) .
N10 C31 1.304(17) .
N10 C30 1.336(17) .
N12 C31 1.321(19) .
N12 C34 1.327(18) .
N12 Ag2 2.254(11) 1_455
C3 C4 1.356(12) .
C3 H3B 0.9500 .
C4 C3 1.356(12) 6_557
C4 H4C 0.9500 .
C7 N2 1.315(10) 6_557
C7 H7A 0.9500 .
C9 C10 1.359(15) .
C9 H9A 0.9500 .
C10 C19 1.368(14) .
C10 H10A 0.9500 .
C14 H14A 0.9500 .
C19 H19A 0.9500 .
C21 H21A 0.9500 .
C25 C26 1.366(16) .
C25 H25A 0.9500 .
C26 C27 1.366(16) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C30 C32 1.337(19) .
C30 H30A 0.9500 .
C31 H31A 0.9500 .
C32 C34 1.38(2) .
C32 H32A 0.9500 .
C34 H34A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ag1 N6 C14 N4 -178.2(8) . . .
Ag1 N2 C7 N2 173.9(8) . . 6_557
Ag1 N8 C21 N9 165.0(9) . . .
Ag1 N4 C14 N6 172.3(8) 1_655 1_655 1_655
Ag2 N10 C31 N12 180.0 . . .
Ag2 N9 C21 N8 -174.0(9) . . .
