#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/49/1514969.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_1514969
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_formula_moiety         '2(C28 H24 Ag N6 O2 F6 P)'
_chemical_formula_sum            'C56 H48 Ag2 F12 N12 O4 P2'
_chemical_formula_weight         1458.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 118.38(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.883(9)
_cell_length_b                   11.843(10)
_cell_length_c                   19.893(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.59
_cell_measurement_theta_min      4.64
_cell_volume                     3085(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega/2-Theta
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.2206
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6044
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        4.813
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_type   'empirical psi-scan method'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.2709
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                1985
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00615k.txt
_cod_data_source_block           CD4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               1514969
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, 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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.65679(7) 0.72123(8) 0.80814(4) 0.0594(4) Uani 1 d .
P1 P 0.5000 0.3216(5) 0.7500 0.0726(14) Uani 1 d S
F1 F 0.5486(6) 0.2230(8) 0.8104(5) 0.113(3) Uani 1 d .
F2 F 0.5943(6) 0.3202(7) 0.7323(5) 0.103(3) Uani 1 d .
F3 F 0.5530(8) 0.4156(10) 0.8144(6) 0.148(4) Uani 1 d .
P2 P 0.0000 0.3290(10) 0.2500 0.256(9) Uani 1 d S
F4 F 0.0978(13) 0.3357(11) 0.2481(12) 0.231(8) Uani 1 d .
F5 F 0.0351(17) 0.2296(14) 0.3178(13) 0.256(9) Uani 1 d .
F6 F 0.037(2) 0.419(2) 0.3231(17) 0.378(16) Uani 1 d .
O1 O 0.8567(12) 1.1146(14) 0.9698(8) 0.171(7) Uani 1 d .
O2 O 0.8620(8) 0.3150(9) 0.8132(7) 0.110(4) Uani 1 d .
N1 N 0.6294(7) 0.8512(10) 0.9347(5) 0.078(3) Uani 1 d .
N2 N 0.6629(11) 0.9446(12) 0.9838(7) 0.121(5) Uani 1 d .
N3 N 0.7218(9) 0.9422(11) 0.9006(6) 0.091(4) Uani 1 d .
N4 N 0.6462(7) 0.5790(9) 0.6680(5) 0.060(3) Uani 1 d .
N5 N 0.6918(8) 0.4885(9) 0.6543(6) 0.071(3) Uani 1 d .
N6 N 0.7492(7) 0.5112(8) 0.7769(5) 0.058(3) Uani 1 d .
C1 C 0.640(2) 1.0187(15) 0.7315(13) 0.126(8) Uani 1 d .
H1 H 0.6079 1.0616 0.7527 0.111(14) Uiso 1 calc R
C2 C 0.597(3) 1.010(2) 0.6596(18) 0.177(12) Uani 1 d .
H2 H 0.5353 1.0461 0.6310 0.111(14) Uiso 1 calc R
C3 C 0.637(2) 0.951(3) 0.6224(16) 0.193(19) Uani 1 d .
H3 H 0.6043 0.9484 0.5693 0.111(14) Uiso 1 calc R
C4 C 0.721(2) 0.8979(18) 0.6627(14) 0.150(10) Uani 1 d .
H4 H 0.7487 0.8559 0.6374 0.111(14) Uiso 1 calc R
C5 C 0.7777(14) 0.9004(15) 0.7486(9) 0.109(5) Uani 1 d .
H5 H 0.8372 0.8591 0.7766 0.111(14) Uiso 1 calc R
C6 C 0.7368(13) 0.9664(14) 0.7829(13) 0.104(6) Uani 1 d .
C7 C 0.7809(12) 0.9765(14) 0.8658(9) 0.085(5) Uani 1 d .
H7 H 0.8441 0.9322 0.8889 0.05(2) Uiso 1 calc R
C8 C 0.8100(14) 1.1020(16) 0.8906(14) 0.133(7) Uani 1 d .
H8A H 0.8560 1.1285 0.8721 0.15(3) Uiso 1 calc R
H8B H 0.7488 1.1482 0.8673 0.15(3) Uiso 1 calc R
C9 C 0.7762(15) 1.1070(19) 0.9893(14) 0.183(12) Uani 1 d .
H9A H 0.7279 1.1678 0.9647 0.15(3) Uiso 1 calc R
H9B H 0.8042 1.1155 1.0441 0.15(3) Uiso 1 calc R
C10 C 0.7214(13) 0.9944(17) 0.9646(10) 0.120(7) Uani 1 d .
C11 C 0.6638(7) 0.8451(11) 0.8821(6) 0.055(3) Uani 1 d .
C12 C 0.4353(10) 0.7738(12) 0.5557(6) 0.074(4) Uani 1 d .
C13 C 0.4317(10) 0.7619(13) 0.4830(6) 0.082(4) Uani 1 d .
H13 H 0.3835 0.8023 0.4413 0.111(14) Uiso 1 calc R
C14 C 0.4940(11) 0.6963(13) 0.4746(6) 0.088(5) Uani 1 d .
H14 H 0.4895 0.6900 0.4265 0.111(14) Uiso 1 calc R
C15 C 0.5693(10) 0.6331(12) 0.5355(7) 0.078(4) Uani 1 d .
H15 H 0.6160 0.5885 0.5291 0.111(14) Uiso 1 calc R
C16 C 0.5703(8) 0.6409(10) 0.6075(5) 0.054(3) Uani 1 d .
C17 C 0.5054(9) 0.7136(10) 0.6161(6) 0.065(3) Uani 1 d .
H17 H 0.5093 0.7222 0.6639 0.111(14) Uiso 1 calc R
C18 C 0.6775(9) 0.5937(10) 0.7445(6) 0.056(3) Uani 1 d .
C19 C 0.7563(10) 0.4508(11) 0.7211(8) 0.074(4) Uani 1 d .
C20 C 0.8297(11) 0.3576(14) 0.7376(10) 0.110(6) Uani 1 d .
H20A H 0.7979 0.2975 0.7006 0.15(3) Uiso 1 calc R
H20B H 0.8885 0.3845 0.7336 0.15(3) Uiso 1 calc R
C21 C 0.8947(11) 0.4055(15) 0.8666(9) 0.104(5) Uani 1 d .
H21A H 0.9380 0.4566 0.8567 0.15(3) Uiso 1 calc R
H21B H 0.9335 0.3764 0.9182 0.15(3) Uiso 1 calc R
C22 C 0.7940(9) 0.4723(11) 0.8578(6) 0.064(3) Uani 1 d .
H22 H 0.7473 0.4199 0.8638 0.05(2) Uiso 1 calc R
C23 C 0.8226(9) 0.5656(14) 0.9140(7) 0.074(4) Uani 1 d .
C24 C 0.8887(11) 0.6540(15) 0.9238(8) 0.095(5) Uani 1 d .
H24 H 0.9146 0.6570 0.8895 0.111(14) Uiso 1 calc R
C25 C 0.9191(13) 0.7337(16) 0.9755(10) 0.113(6) Uani 1 d .
H25 H 0.9609 0.7929 0.9767 0.111(14) Uiso 1 calc R
C26 C 0.8821(15) 0.722(2) 1.0309(12) 0.154(11) Uani 1 d .
H26 H 0.9109 0.7669 1.0746 0.111(14) Uiso 1 calc R
C27 C 0.8134(18) 0.655(3) 1.0222(9) 0.206(18) Uani 1 d .
H27 H 0.7803 0.6634 1.0514 0.111(14) Uiso 1 calc R
C28 C 0.7837(12) 0.5628(19) 0.9674(10) 0.135(8) Uani 1 d .
H28 H 0.7413 0.5048 0.9670 0.111(14) Uiso 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'
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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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
F1 P1 F1 84.9(8) 2_656 .
F1 P1 F2 87.5(5) 2_656 .
F1 P1 F2 87.5(5) . 2_656
F1 P1 F2 91.6(5) . .
F1 P1 F2 91.6(5) 2_656 2_656
F1 P1 F3 91.9(6) . .
F1 P1 F3 176.7(7) 2_656 .
F1 P1 F3 176.7(6) . 2_656
F1 P1 F3 91.9(6) 2_656 2_656
F2 P1 F2 178.8(8) . 2_656
F3 P1 F2 91.9(5) . .
F3 P1 F2 88.9(5) 2_656 .
F3 P1 F2 88.9(5) . 2_656
F3 P1 F2 91.9(5) 2_656 2_656
F3 P1 F3 91.4(10) . 2_656
F4 P2 F4 173.8(14) 2 .
F4 P2 F5 97.2(11) . .
F4 P2 F5 87.2(9) 2 .
F4 P2 F5 87.2(9) . 2
F4 P2 F5 97.2(11) 2 2
F4 P2 F6 93.8(10) 2 2
F4 P2 F6 93.8(10) . .
F4 P2 F6 82.3(10) . 2
F4 P2 F6 82.3(10) 2 .
F5 P2 F5 90.7(13) 2 .
F6 P2 F5 84.1(12) . .
F6 P2 F5 84.1(12) 2 2
F6 P2 F5 174.8(13) 2 .
F6 P2 F5 174.8(13) . 2
F6 P2 F6 101(2) . 2
O1 C8 C7 111.8(17) . .
O1 C8 H8A 109.2 . .
O1 C8 H8B 109.2 . .
O1 C9 H9A 109.4 . .
O1 C9 H9B 109.4 . .
O1 C9 C10 111.0(16) . .
O2 C20 C19 109.9(15) . .
O2 C20 H20A 109.7 . .
O2 C20 H20B 109.7 . .
O2 C21 H21A 110.0 . .
O2 C21 H21B 110.0 . .
O2 C21 C22 108.4(11) . .
N1 C11 Ag1 132.7(8) . .
N1 C11 N3 99.5(9) . .
N1 C12 C13 120.2(11) 2_656 .
N2 N1 C12 117.3(11) . 2_656
N2 C10 N3 111.6(14) . .
N2 C10 C9 131.3(15) . .
N3 C7 C6 118.6(13) . .
N3 C7 H7 107.5 . .
N3 C7 C8 105.3(12) . .
N3 C10 C9 116.3(16) . .
N3 C11 Ag1 127.0(7) . .
N4 C16 C15 116.5(10) . .
N4 C18 Ag1 133.9(9) . .
N5 N4 C16 120.9(9) . .
N5 N4 C18 112.4(10) . .
N5 C19 N6 110.3(10) . .
N5 C19 C20 126.7(12) . .
N6 C18 Ag1 122.8(7) . .
N6 C18 N4 102.1(10) . .
N6 C19 C20 123.0(13) . .
N6 C22 C21 100.5(10) . .
N6 C22 H22 110.3 . .
C1 C2 H2 118.3 . .
C1 C2 C3 123(4) . .
C1 C6 C7 121.8(17) . .
C2 C1 H1 117.9 . .
C2 C1 C6 124(3) . .
C2 C3 H3 121.2 . .
C3 C2 H2 118.3 . .
C3 C4 H4 118.3 . .
C3 C4 C5 123(2) . .
C4 C3 C2 118(3) . .
C4 C3 H3 121.2 . .
C4 C5 H5 121.9 . .
C5 C4 H4 118.3 . .
C5 C6 C1 115(2) . .
C5 C6 C7 123.1(16) . .
C6 C1 H1 117.9 . .
C6 C5 C4 116.2(19) . .
C6 C5 H5 121.9 . .
C6 C7 H7 107.5 . .
C6 C7 C8 110.0(16) . .
C7 N3 C10 125.7(13) . .
C7 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
C8 O1 C9 105.6(16) . .
C8 C7 H7 107.5 . .
H8A C8 H8B 107.9 . .
H9A C9 H9B 108.0 . .
C10 N2 N1 103.2(12) . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C11 Ag1 C18 169.9(4) . .
C11 N1 N2 115.9(10) . .
C11 N1 C12 126.8(10) . 2_656
C11 N3 C7 124.4(10) . .
C11 N3 C10 109.5(12) . .
C12 C13 H13 119.6 . .
C12 C17 C16 120.7(9) . .
C12 C17 H17 119.6 . .
C13 C14 H14 118.7 . .
C13 C14 C15 122.6(10) . .
C14 C13 C12 120.7(11) . .
C14 C13 H13 119.6 . .
C14 C15 H15 121.5 . .
C14 C15 C16 116.9(10) . .
C15 C14 H14 118.7 . .
C16 C15 H15 121.5 . .
C16 C17 H17 119.6 . .
C17 C12 N1 120.6(10) . 2_656
C17 C12 C13 119.2(11) . .
C17 C16 N4 123.4(9) . .
C17 C16 C15 119.8(10) . .
C18 N4 C16 126.5(10) . .
C18 N6 C19 109.7(9) . .
C18 N6 C22 125.4(9) . .
C19 N5 N4 105.3(9) . .
C19 N6 C22 123.2(10) . .
C19 C20 H20A 109.7 . .
C19 C20 H20B 109.7 . .
H20A C20 H20B 108.2 . .
C21 O2 C20 110.1(12) . .
C21 C22 H22 110.3 . .
H21A C21 H21B 108.4 . .
C22 C21 H21A 110.0 . .
C22 C21 H21B 110.0 . .
C23 C22 N6 113.8(10) . .
C23 C22 C21 111.1(11) . .
C23 C22 H22 110.3 . .
C23 C24 H24 116.1 . .
C23 C28 C27 117(2) . .
C23 C28 H28 121.5 . .
C24 C23 C22 126.9(13) . .
C24 C23 C28 115.0(16) . .
C24 C25 H25 122.8 . .
C24 C25 C26 114(2) . .
C25 C24 C23 127.9(17) . .
C25 C24 H24 116.1 . .
C25 C26 H26 118.7 . .
C26 C25 H25 122.8 . .
C26 C27 H27 119.2 . .
C26 C27 C28 122(2) . .
C27 C26 C25 123(2) . .
C27 C26 H26 118.7 . .
C27 C28 H28 121.5 . .
C28 C23 C22 118.0(16) . .
C28 C27 H27 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C11 2.044(12) .
Ag1 C18 2.085(12) .
P1 F1 1.582(9) .
P1 F1 1.582(9) 2_656
P1 F2 1.602(7) .
P1 F2 1.602(7) 2_656
P1 F3 1.595(9) 2_656
P1 F3 1.595(9) .
P2 F4 1.476(11) 2
P2 F4 1.476(11) .
P2 F5 1.68(2) .
P2 F5 1.68(2) 2
P2 F6 1.67(2) .
P2 F6 1.67(2) 2
O1 C8 1.40(2) .
O1 C9 1.427(19) .
O2 C20 1.434(19) .
O2 C21 1.423(18) .
N1 N2 1.401(14) .
N1 C11 1.369(13) .
N1 C12 1.407(16) 2_656
N2 C10 1.252(18) .
N3 C7 1.412(16) .
N3 C10 1.419(17) .
N3 C11 1.379(15) .
N4 N5 1.363(13) .
N4 C16 1.403(13) .
N4 C18 1.376(13) .
N5 C19 1.294(14) .
N6 C18 1.362(13) .
N6 C19 1.367(14) .
N6 C22 1.492(13) .
C1 H1 0.9300 .
C1 C2 1.26(3) .
C1 C6 1.45(3) .
C2 H2 0.9300 .
C2 C3 1.34(4) .
C3 H3 0.9300 .
C3 C4 1.29(3) .
C4 H4 0.9300 .
C4 C5 1.51(3) .
C5 H5 0.9300 .
C5 C6 1.36(2) .
C6 C7 1.46(2) .
C7 H7 0.9800 .
C7 C8 1.56(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.52(2) .
C12 N1 1.407(16) 2_656
C12 C13 1.429(15) .
C12 C17 1.360(15) .
C13 H13 0.9300 .
C13 C14 1.281(17) .
C14 H14 0.9300 .
C14 C15 1.412(17) .
C15 H15 0.9300 .
C15 C16 1.427(13) .
C16 C17 1.364(15) .
C17 H17 0.9300 .
C19 C20 1.476(18) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.629(18) .
C22 H22 0.9800 .
C22 C23 1.482(18) .
C23 C24 1.385(19) .
C23 C28 1.43(2) .
C24 H24 0.9300 .
C24 C25 1.31(2) .
C25 H25 0.9300 .
C25 C26 1.45(3) .
C26 H26 0.9300 .
C26 C27 1.24(4) .
C27 H27 0.9300 .
C27 C28 1.45(3) .
C28 H28 0.9300 .
