#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:44:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179594 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/58/4505827.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_4505827
loop_
_publ_author_name
'Jung, Ok-Sang'
'Lee, Young-A'
'Kim, Yun Ju'
'Hong, Jongki'
_publ_section_title
;
 “Cyclic Tetramer” vs “Dimer of Cyclic
 Dimer”:  Subtle Anion Effects on the Cyclization of AgBF4vs
 AgClO4with Bis(3-pyridyl)dimethylsilane
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              497
_journal_paper_doi               10.1021/cg025555f
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C24 H32 Ag2 B2 F8 N4 O2 Si2'
_chemical_formula_weight         854.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                80.821(2)
_cell_angle_beta                 83.5804(19)
_cell_angle_gamma                76.8349(16)
_cell_formula_units_Z            2
_cell_length_a                   8.5296(3)
_cell_length_b                   13.4064(4)
_cell_length_c                   14.8556(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1627.89(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11545
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.352
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+2.4949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                5432
_reflns_number_total             7370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025555f_s1.cif
_cod_data_source_block           si
_cod_database_code               4505827
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
Ag1 Ag 0.30491(6) 0.01354(4) 0.04844(3) 0.06266(17) Uani 1 1 d .
Ag2 Ag 0.49187(6) 0.66461(4) 0.40885(3) 0.06855(18) Uani 1 1 d .
Si1 Si 0.3700(3) 0.39237(13) 0.16997(12) 0.0727(5) Uani 1 1 d .
Si2 Si -0.02838(18) 0.13160(14) -0.28365(11) 0.0588(4) Uani 1 1 d .
N1 N 0.1904(5) -0.0324(3) -0.0537(3) 0.0521(10) Uani 1 1 d .
N2 N 0.3907(5) 0.0867(3) 0.1444(3) 0.0516(10) Uani 1 1 d .
N3 N 0.3731(6) 0.5472(3) 0.3894(3) 0.0552(10) Uani 1 1 d .
N4 N 0.6211(6) 0.7803(4) 0.4204(3) 0.0579(11) Uani 1 1 d .
C1 C 0.1242(6) 0.0413(4) -0.1194(3) 0.0506(11) Uani 1 1 d .
H1 H 0.1320 0.1090 -0.1174 0.061 Uiso 1 1 calc R
C2 C 0.0453(6) 0.0234(4) -0.1899(3) 0.0493(11) Uani 1 1 d .
C3 C 0.0362(7) -0.0803(5) -0.1900(4) 0.0589(13) Uani 1 1 d .
H3 H -0.0151 -0.0973 -0.2356 0.071 Uiso 1 1 calc R
C4 C 0.1023(8) -0.1561(5) -0.1232(4) 0.0648(14) Uani 1 1 d .
H4 H 0.0955 -0.2243 -0.1232 0.078 Uiso 1 1 calc R
C5 C 0.1790(7) -0.1304(4) -0.0561(4) 0.0577(13) Uani 1 1 d .
H5 H 0.2243 -0.1822 -0.0112 0.069 Uiso 1 1 calc R
C6 C 0.3533(7) 0.1910(4) 0.1359(4) 0.0545(12) Uani 1 1 d .
H6 H 0.2877 0.2267 0.0901 0.065 Uiso 1 1 calc R
C7 C 0.4067(7) 0.2474(4) 0.1911(3) 0.0532(11) Uani 1 1 d .
C8 C 0.5078(7) 0.1920(4) 0.2571(3) 0.0536(12) Uani 1 1 d .
H8 H 0.5494 0.2270 0.2949 0.064 Uiso 1 1 calc R
C9 C 0.5472(6) 0.0856(4) 0.2673(3) 0.0544(12) Uani 1 1 d .
H9 H 0.6128 0.0480 0.3125 0.065 Uiso 1 1 calc R
C10 C 0.4872(6) 0.0366(4) 0.2093(3) 0.0513(11) Uani 1 1 d .
H10 H 0.5151 -0.0352 0.2154 0.062 Uiso 1 1 calc R
C11 C 0.4004(7) 0.5101(4) 0.3084(4) 0.0559(12) Uani 1 1 d .
H11 H 0.4738 0.5354 0.2647 0.067 Uiso 1 1 calc R
C12 C 0.3255(7) 0.4366(4) 0.2865(4) 0.0575(13) Uani 1 1 d .
C13 C 0.2179(8) 0.3997(5) 0.3544(5) 0.0675(15) Uani 1 1 d .
H13 H 0.1641 0.3503 0.3435 0.081 Uiso 1 1 calc R
C14 C 0.1915(8) 0.4361(5) 0.4369(5) 0.0675(15) Uani 1 1 d .
H14 H 0.1209 0.4107 0.4824 0.081 Uiso 1 1 calc R
C15 C 0.2687(7) 0.5100(4) 0.4528(4) 0.0607(13) Uani 1 1 d .
H15 H 0.2481 0.5349 0.5089 0.073 Uiso 1 1 calc R
C16 C 0.5891(7) 0.8344(5) 0.4909(4) 0.0588(13) Uani 1 1 d .
H16 H 0.4995 0.8281 0.5315 0.071 Uiso 1 1 calc R
C17 C 0.6848(8) 0.8989(5) 0.5048(4) 0.0647(15) Uani 1 1 d .
H17 H 0.6612 0.9348 0.5549 0.078 Uiso 1 1 calc R
C18 C 0.1841(7) 0.0897(4) -0.4445(4) 0.0562(12) Uani 1 1 d .
H18 H 0.1186 0.0461 -0.4540 0.067 Uiso 1 1 calc R
C19 C 0.1491(6) 0.1431(4) -0.3691(3) 0.0487(11) Uani 1 1 d .
C20 C 0.7481(7) 0.7927(4) 0.3610(4) 0.0558(12) Uani 1 1 d .
H20 H 0.7684 0.7559 0.3114 0.067 Uiso 1 1 calc R
C21 C 0.1919(15) 0.4462(7) 0.1020(7) 0.126(4) Uani 1 1 d .
H21A H 0.1746 0.5202 0.0914 0.189 Uiso 1 1 calc R
H21B H 0.0980 0.4261 0.1350 0.189 Uiso 1 1 calc R
H21C H 0.2111 0.4199 0.0444 0.189 Uiso 1 1 calc R
C22 C 0.5625(13) 0.4272(6) 0.1155(6) 0.104(3) Uani 1 1 d .
H22A H 0.6481 0.3966 0.1546 0.156 Uiso 1 1 calc R
H22B H 0.5497 0.5011 0.1065 0.156 Uiso 1 1 calc R
H22C H 0.5884 0.4019 0.0576 0.156 Uiso 1 1 calc R
C23 C -0.0964(10) 0.2552(6) -0.2330(6) 0.090(2) Uani 1 1 d .
H23A H -0.0085 0.2683 -0.2048 0.135 Uiso 1 1 calc R
H23B H -0.1848 0.2494 -0.1879 0.135 Uiso 1 1 calc R
H23C H -0.1306 0.3112 -0.2803 0.135 Uiso 1 1 calc R
C24 C -0.1866(8) 0.0966(8) -0.3409(5) 0.088(2) Uani 1 1 d .
H24A H -0.2777 0.0905 -0.2978 0.132 Uiso 1 1 calc R
H24B H -0.1442 0.0319 -0.3635 0.132 Uiso 1 1 calc R
H24C H -0.2198 0.1495 -0.3909 0.132 Uiso 1 1 calc R
B1 B 0.8403(10) 0.2545(6) 0.3921(5) 0.0685(17) Uani 1 1 d .
B2 B 0.5753(10) 0.7467(5) 0.1220(5) 0.0650(17) Uani 1 1 d .
F1 F 0.9138(8) 0.2800(4) 0.4581(4) 0.1218(18) Uani 1 1 d .
F2 F 0.8713(15) 0.2969(7) 0.3051(5) 0.175(3) Uani 1 1 d .
F3 F 0.8170(11) 0.1574(5) 0.4028(5) 0.144(2) Uani 1 1 d .
F4 F 0.6835(9) 0.3075(7) 0.4047(7) 0.175(3) Uani 1 1 d .
F5 F 0.5603(15) 0.7228(11) 0.2083(4) 0.253(7) Uani 1 1 d .
F6 F 0.507(2) 0.8380(7) 0.1104(12) 0.330(10) Uani 1 1 d .
F7 F 0.5016(10) 0.7033(6) 0.0714(5) 0.151(3) Uani 1 1 d .
F8 F 0.7099(15) 0.7690(13) 0.0856(6) 0.243(7) Uani 1 1 d .
OW1 O 0.8040(16) 0.5360(11) 0.3018(11) 0.232(6) Uani 1 1 d .
OW2 O -0.005(2) 0.205(2) 0.3582(19) 0.346(12) Uani 1 1 d .
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'
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'
Si Si 0.0817 0.0704 '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
N2 Ag1 N1 169.37(17) . .
N3 Ag2 N4 176.24(17) . .
C21 Si1 C22 114.6(5) . .
C21 Si1 C7 110.3(4) . .
C22 Si1 C7 107.2(3) . .
C21 Si1 C12 109.3(4) . .
C22 Si1 C12 109.1(3) . .
C7 Si1 C12 106.0(2) . .
C24 Si2 C23 114.2(4) . .
C24 Si2 C19 108.8(3) . .
C23 Si2 C19 108.8(3) . .
C24 Si2 C2 109.2(3) . .
C23 Si2 C2 108.7(3) . .
C19 Si2 C2 107.0(2) . .
C5 N1 C1 117.9(4) . .
C5 N1 Ag1 124.1(4) . .
C1 N1 Ag1 118.0(3) . .
C10 N2 C6 117.5(4) . .
C10 N2 Ag1 124.3(4) . .
C6 N2 Ag1 118.2(3) . .
C15 N3 C11 118.1(5) . .
C15 N3 Ag2 123.2(4) . .
C11 N3 Ag2 118.7(4) . .
C16 N4 C20 118.4(5) . .
C16 N4 Ag2 121.5(4) . .
C20 N4 Ag2 119.7(4) . .
N1 C1 C2 124.6(5) . .
C1 C2 C3 115.6(5) . .
C1 C2 Si2 120.7(4) . .
C3 C2 Si2 123.5(4) . .
C4 C3 C2 120.4(5) . .
C3 C4 C5 119.5(5) . .
N1 C5 C4 121.9(5) . .
N2 C6 C7 123.7(5) . .
C6 C7 C8 116.7(5) . .
C6 C7 Si1 122.5(4) . .
C8 C7 Si1 120.2(4) . .
C9 C8 C7 120.6(5) . .
C10 C9 C8 118.2(5) . .
N2 C10 C9 123.3(5) . .
N3 C11 C12 123.9(5) . .
C11 C12 C13 116.2(5) . .
C11 C12 Si1 120.3(4) . .
C13 C12 Si1 123.6(4) . .
C14 C13 C12 120.1(5) . .
C13 C14 C15 120.2(6) . .
N3 C15 C14 121.5(5) . .
N4 C16 C17 121.6(5) . .
C16 C17 C18 119.9(5) . 2_665
C17 C18 C19 120.1(5) 2_665 .
C20 C19 C18 116.0(5) 2_665 .
C20 C19 Si2 121.4(4) 2_665 .
C18 C19 Si2 122.6(4) . .
N4 C20 C19 124.0(5) . 2_665
F3 B1 F1 117.0(7) . .
F3 B1 F2 115.6(7) . .
F1 B1 F2 117.9(7) . .
F3 B1 F4 99.8(7) . .
F1 B1 F4 103.4(7) . .
F2 B1 F4 97.8(9) . .
F3 B1 OW2 81.4(13) . 1_655
F1 B1 OW2 87.2(10) . 1_655
F2 B1 OW2 70.4(13) . 1_655
F4 B1 OW2 167.1(14) . 1_655
F6 B2 F5 103.2(12) . .
F6 B2 F8 91.0(12) . .
F5 B2 F8 117.9(8) . .
F6 B2 F7 103.9(10) . .
F5 B2 F7 118.5(7) . .
F8 B2 F7 115.5(8) . .
B1 F2 OW2 56.6(9) . 1_655
B1 F3 OW2 50.9(9) . 1_655
B1 OW2 F2 53.1(9) 1_455 1_455
B1 OW2 F3 47.7(8) 1_455 1_455
F2 OW2 F3 84.4(10) 1_455 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.130(4) .
Ag1 N1 2.130(4) .
Ag2 N3 2.127(4) .
Ag2 N4 2.135(4) .
Si1 C21 1.860(9) .
Si1 C22 1.871(9) .
Si1 C7 1.877(5) .
Si1 C12 1.890(6) .
Si2 C24 1.853(7) .
Si2 C23 1.874(8) .
Si2 C19 1.882(5) .
Si2 C2 1.890(6) .
N1 C5 1.345(7) .
N1 C1 1.345(7) .
N2 C10 1.334(7) .
N2 C6 1.350(7) .
N3 C15 1.339(7) .
N3 C11 1.352(7) .
N4 C16 1.336(7) .
N4 C20 1.342(7) .
C1 C2 1.385(7) .
C2 C3 1.410(8) .
C3 C4 1.370(9) .
C4 C5 1.378(8) .
C6 C7 1.376(7) .
C7 C8 1.386(8) .
C8 C9 1.377(8) .
C9 C10 1.366(8) .
C11 C12 1.385(8) .
C12 C13 1.395(9) .
C13 C14 1.368(9) .
C14 C15 1.370(8) .
C16 C17 1.368(8) .
C17 C18 1.374(8) 2_665
C18 C17 1.374(8) 2_665
C18 C19 1.392(7) .
C19 C20 1.388(7) 2_665
C20 C19 1.388(7) 2_665
B1 F3 1.343(9) .
B1 F1 1.347(9) .
B1 F2 1.350(10) .
B1 F4 1.372(11) .
B1 OW2 1.41(2) 1_655
B2 F6 1.223(11) .
B2 F5 1.270(9) .
B2 F8 1.291(11) .
B2 F7 1.308(9) .
F2 OW2 1.59(3) 1_655
F3 OW2 1.80(2) 1_655
OW2 B1 1.41(2) 1_455
OW2 F2 1.59(3) 1_455
OW2 F3 1.80(2) 1_455
