#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514970.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_1514970
loop_
_publ_author_name
'Wei, Siping'
'Li, Xiyu'
'Yang, Zhuang'
'Lan, Jingbo'
'Gao, Ge'
'Xue, Ying'
'You, Jingsong'
_publ_section_title
;
 Ligand-switching and counteranion-induced hierarchical self-assembly of
 silver-NHC complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              359
_journal_paper_doi               10.1039/c1sc00615k
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety
;
4(C14 H12 Ag0.5 N3 O), 4(B0.25 F), 12(Cl0.083333)
;
_chemical_formula_sum            'C56 H48 Ag2 B Cl F4 N12 O4'
_chemical_formula_weight         1291.06
_space_group_IT_number           177
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6 2'
_symmetry_space_group_name_H-M   'P 6 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.2009(5)
_cell_length_b                   22.2009(5)
_cell_length_c                   12.58554(19)
_cell_measurement_reflns_used    6655
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      29.1737
_cell_measurement_theta_min      3.1722
_cell_volume                     5372.09(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution,
refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
1 omega -9.00 28.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 77.0000 120.0000 37

2 omega 4.00 84.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 19.8611 77.0000 0.0000 80

3 omega -64.00 -37.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- -16.8924 108.0000 -68.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0332126
_diffrn_orient_matrix_UB_12      0.0050425
_diffrn_orient_matrix_UB_13      0.0136256
_diffrn_orient_matrix_UB_21      -0.0125038
_diffrn_orient_matrix_UB_22      -0.0360117
_diffrn_orient_matrix_UB_23      -0.0073846
_diffrn_orient_matrix_UB_31      0.0100599
_diffrn_orient_matrix_UB_32      0.0061798
_diffrn_orient_matrix_UB_33      -0.0541951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14796
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.98524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         5.818
_refine_diff_density_min         -11.891
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0688
_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)+(0.1424P)²+0.9541P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3134
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           110301_S1_WSP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5372.11(18)
_cod_database_code               1514970
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z'
3 '-y, x-y, z'
4 '-x, -y, z'
5 '-x+y, -x, z'
6 'y, -x+y, z'
7 'x-y, -y, -z'
8 '-x, -x+y, -z'
9 'y, x, -z'
10 '-y, -x, -z'
11 '-x+y, y, -z'
12 'x, 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
Ag1 Ag 0.559183(13) 0.11837(3) 0.0000 0.0329(2) Uani 1 2 d S
Cl1 Cl 0.6667 0.3333 0.0000 0.1067(14) Uani 1 6 d S
Cl2 Cl 0.0000 0.0000 0.0000 0.1067(14) Uani 1 12 d S
F1 F 0.4860(4) 0.0430(4) 0.4418(7) 0.144(4) Uani 1 1 d .
O1 O 0.5500(3) 0.2344(3) 0.3954(4) 0.0556(13) Uani 1 1 d .
N1 N 0.4292(3) 0.0862(3) 0.1428(4) 0.0339(11) Uani 1 1 d .
N2 N 0.4100(4) 0.1025(3) 0.2385(5) 0.0450(16) Uani 1 1 d .
N3 N 0.5223(3) 0.1515(3) 0.2199(4) 0.0358(12) Uani 1 1 d .
C1 C 0.4972(3) 0.1160(3) 0.1283(4) 0.0329(12) Uani 1 1 d .
C2 C 0.4692(4) 0.1430(3) 0.2822(5) 0.0405(14) Uani 1 1 d .
C3 C 0.4812(4) 0.1790(4) 0.3891(5) 0.0524(18) Uani 1 1 d .
H3A H 0.4486 0.1968 0.3979 0.063 Uiso 1 1 calc R
H3B H 0.4725 0.1453 0.4469 0.063 Uiso 1 1 calc R
C4 C 0.5977(5) 0.2122(4) 0.3682(4) 0.055(2) Uani 1 1 d .
H4A H 0.5860 0.1692 0.4078 0.066 Uiso 1 1 calc R
H4B H 0.6453 0.2484 0.3887 0.066 Uiso 1 1 calc R
C5 C 0.5953(5) 0.1983(3) 0.2481(4) 0.0397(12) Uani 1 1 d .
H5 H 0.6127 0.2432 0.2091 0.048 Uiso 1 1 calc R
C6 C 0.6422(5) 0.1682(4) 0.2223(5) 0.0438(18) Uani 1 1 d .
C7 C 0.6337(4) 0.1090(4) 0.2717(6) 0.0523(18) Uani 1 1 d .
H7 H 0.5949 0.0833 0.3171 0.063 Uiso 1 1 calc R
C8 C 0.6810(5) 0.0864(5) 0.2557(9) 0.060(2) Uani 1 1 d .
H8 H 0.6743 0.0451 0.2894 0.072 Uiso 1 1 calc R
C9 C 0.7393(5) 0.1249(5) 0.1893(8) 0.070(3) Uani 1 1 d .
H9 H 0.7728 0.1106 0.1795 0.084 Uiso 1 1 calc R
C10 C 0.7470(4) 0.1839(5) 0.1384(7) 0.061(2) Uani 1 1 d .
H10 H 0.7853 0.2091 0.0918 0.074 Uiso 1 1 calc R
C11 C 0.7004(4) 0.2063(4) 0.1542(5) 0.0523(18) Uani 1 1 d .
H11 H 0.7068 0.2472 0.1198 0.063 Uiso 1 1 calc R
C12 C 0.3748(3) 0.0417(3) 0.0693(5) 0.0364(13) Uani 1 1 d .
C13 C 0.3853(3) 0.0000 0.0000 0.0334(14) Uani 1 2 d S
H13 H 0.4281 0.0000 0.0000 0.040 Uiso 1 2 calc SR
C14 C 0.3121(4) 0.0421(4) 0.0705(6) 0.0485(16) Uani 1 1 d .
H14 H 0.3047 0.0707 0.1188 0.058 Uiso 1 1 calc R
C15 C 0.2617(4) 0.0000 0.0000 0.055(2) Uani 1 2 d S
H15 H 0.2189 0.0000 0.0000 0.066 Uiso 1 2 calc SR
B1 B 0.5000 0.0000 0.5000 0.065(5) Uani 1 4 d S
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'
Ag Ag -0.8971 1.1015 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
F1 B1 F1 114.6(8) 11_656 7_556
F1 B1 F1 109.0(6) 7_556 .
F1 B1 F1 114.6(8) 4_655 .
F1 B1 F1 104.9(8) 4_655 7_556
F1 B1 F1 104.9(8) 11_656 .
F1 B1 F1 109.0(6) 11_656 4_655
O1 C3 C2 109.8(6) . .
O1 C3 H3A 109.7 . .
O1 C3 H3B 109.7 . .
O1 C4 H4A 109.5 . .
O1 C4 H4B 109.5 . .
O1 C4 C5 110.5(7) . .
N1 C1 Ag1 133.3(4) . .
N1 C1 N3 102.1(5) . .
N2 N1 C12 118.3(5) . .
N2 C2 N3 111.4(6) . .
N2 C2 C3 126.6(7) . .
N3 C1 Ag1 124.5(5) . .
N3 C2 C3 122.0(6) . .
N3 C5 C4 107.1(7) . .
N3 C5 H5 109.0 . .
N3 C5 C6 113.2(5) . .
C1 Ag1 C1 177.6(3) . 11_655
C1 N1 N2 114.3(5) . .
C1 N1 C12 127.4(5) . .
C1 N3 C5 127.5(6) . .
C2 N2 N1 102.4(6) . .
C2 N3 C1 109.7(6) . .
C2 N3 C5 122.6(5) . .
C2 C3 H3A 109.7 . .
C2 C3 H3B 109.7 . .
C3 O1 C4 110.9(5) . .
H3A C3 H3B 108.2 . .
C4 C5 H5 109.0 . .
H4A C4 H4B 108.1 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C6 C5 C4 109.5(7) . .
C6 C5 H5 109.0 . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.8(8) . .
C6 C11 H11 120.1 . .
C7 C6 C5 121.5(7) . .
C7 C6 C11 119.4(8) . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.8(9) . .
C8 C7 H7 119.6 . .
C8 C9 H9 120.4 . .
C9 C8 H8 120.1 . .
C9 C10 H10 119.4 . .
C10 C9 C8 119.1(8) . .
C10 C9 H9 120.4 . .
C10 C11 C6 119.8(8) . .
C10 C11 H11 120.1 . .
C11 C6 C5 118.8(7) . .
C11 C10 C9 121.1(8) . .
C11 C10 H10 119.4 . .
C12 C13 C12 119.1(7) . 7
C12 C13 H13 120.4 . .
C12 C13 H13 120.4 7 .
C12 C14 H14 121.1 . .
C13 C12 N1 120.1(5) . .
C13 C12 C14 121.1(6) . .
C14 C12 N1 118.8(5) . .
C14 C15 C14 123.0(9) . 7
C14 C15 H15 118.5 . .
C14 C15 H15 118.5 7 .
C15 C14 C12 117.8(6) . .
C15 C14 H14 121.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.106(6) .
Ag1 C1 2.106(6) 11_655
F1 B1 1.357(6) .
O1 C3 1.404(10) .
O1 C4 1.415(12) .
N1 N2 1.385(8) .
N1 C1 1.324(8) .
N1 C12 1.448(8) .
N2 C2 1.286(10) .
N3 C1 1.349(8) .
N3 C2 1.349(9) .
N3 C5 1.467(11) .
C2 C3 1.519(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.538(8) .
C5 H5 1.0000 .
C5 C6 1.526(13) .
C6 C7 1.379(11) .
C6 C11 1.423(11) .
C7 H7 0.9500 .
C7 C8 1.388(13) .
C8 H8 0.9500 .
C8 C9 1.413(15) .
C9 H9 0.9500 .
C9 C10 1.390(15) .
C10 H10 0.9500 .
C10 C11 1.369(12) .
C11 H11 0.9500 .
C12 C13 1.374(7) .
C12 C14 1.398(10) .
C13 C12 1.374(7) 7
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.366(9) .
C15 C14 1.366(9) 7
C15 H15 0.9500 .
B1 F1 1.357(6) 4_655
B1 F1 1.357(6) 7_556
B1 F1 1.357(6) 11_656
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_1
_geom_torsion_site_symmetry_4
O1 C4 C5 N3 -51.8(7) . .
O1 C4 C5 C6 -174.9(6) . .
N1 N2 C2 N3 -0.7(8) . .
N1 N2 C2 C3 178.6(7) . .
N1 C12 C13 C12 -179.8(6) . 7
N1 C12 C14 C15 179.6(5) . .
N2 N1 C1 Ag1 -175.3(5) . .
N2 N1 C1 N3 1.4(7) . .
N2 N1 C12 C13 -151.4(5) . .
N2 N1 C12 C14 28.6(8) . .
N2 C2 C3 O1 -161.7(7) . .
N3 C2 C3 O1 17.5(10) . .
N3 C5 C6 C7 -63.6(8) . .
N3 C5 C6 C11 123.0(6) . .
C1 Ag1 C1 N1 -54.9(7) 11_655 .
C1 Ag1 C1 N3 128.9(4) 11_655 .
C1 N1 N2 C2 -0.5(7) . .
C1 N1 C12 C13 30.9(8) . .
C1 N1 C12 C14 -149.1(6) . .
C1 N3 C2 N2 1.6(8) . .
C1 N3 C2 C3 -177.7(6) . .
C1 N3 C5 C4 -167.3(7) . .
C1 N3 C5 C6 -46.4(8) . .
C2 N3 C1 Ag1 175.4(4) . .
C2 N3 C1 N1 -1.8(7) . .
C2 N3 C5 C4 18.9(9) . .
C2 N3 C5 C6 139.7(7) . .
C3 O1 C4 C5 72.1(8) . .
C4 O1 C3 C2 -51.1(8) . .
C4 C5 C6 C7 55.9(9) . .
C4 C5 C6 C11 -117.5(7) . .
C5 N3 C1 Ag1 0.9(10) . .
C5 N3 C1 N1 -176.3(6) . .
C5 N3 C2 N2 176.5(6) . .
C5 N3 C2 C3 -2.9(10) . .
C5 C6 C7 C8 -173.2(7) . .
C5 C6 C11 C10 173.5(6) . .
C6 C7 C8 C9 0.8(12) . .
C7 C6 C11 C10 0.0(10) . .
C7 C8 C9 C10 -1.9(12) . .
C8 C9 C10 C11 2.0(12) . .
C9 C10 C11 C6 -1.1(11) . .
C11 C6 C7 C8 0.2(11) . .
C12 N1 N2 C2 -178.5(6) . .
C12 N1 C1 Ag1 2.5(9) . .
C12 N1 C1 N3 179.2(6) . .
C12 C14 C15 C14 0.2(4) . 7
C13 C12 C14 C15 -0.4(9) . .
C14 C12 C13 C12 0.2(4) . 7
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.043 1692 230 ' '
