data_4300788
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Self-Assembly of Silver(I) Coordination Polymers and Macrocycle:
Influence of Stoichiometric Control and Noncovalent Interactions
on the Structure Formation
;
_chemical_formula_sum  'C25 H20 Ag F3 N2 O5 S'
_chemical_formula_weight  625.36
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  14.4669(9)
_cell_length_b  8.8499(5)
_cell_length_c  19.0088(12)
_cell_angle_alpha  90.00
_cell_angle_beta  102.4980(10)
_cell_angle_gamma  90.00
_cell_volume  2376.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.748
_diffrn_ambient_temperature  153(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
Ag1 Ag 1.311547(13) -0.10106(2) 0.451221(10) 0.02385(7) Uani 1 1 d . . .
S1 S 0.45822(4) -0.00141(7) 0.61630(3) 0.02169(13) Uani 1 1 d . . .
F1 F 0.54544(14) 0.0583(2) 0.74882(10) 0.0544(5) Uani 1 1 d . . .
F2 F 0.39937(14) -0.0013(2) 0.73750(9) 0.0507(5) Uani 1 1 d . . .
F3 F 0.43662(13) 0.2183(2) 0.70373(10) 0.0483(5) Uani 1 1 d . . .
O1 O 1.06928(12) 0.22404(19) 0.48083(9) 0.0244(4) Uani 1 1 d . . .
O2 O 0.78157(13) 0.0623(2) 0.90058(10) 0.0286(4) Uani 1 1 d . . .
O3 O 0.48092(13) -0.1586(2) 0.62877(11) 0.0316(4) Uani 1 1 d . . .
O4 O 0.52880(14) 0.0888(2) 0.59314(11) 0.0346(5) Uani 1 1 d . . .
O5 O 0.36205(13) 0.0292(2) 0.57837(10) 0.0316(4) Uani 1 1 d . . .
N1 N 1.25001(14) 0.0983(2) 0.39102(11) 0.0195(4) Uani 1 1 d . . .
N2 N 0.65719(14) 0.1578(2) 1.03049(11) 0.0209(4) Uani 1 1 d . . .
C1 C 1.28096(17) 0.1328(3) 0.33108(13) 0.0238(5) Uani 1 1 d . . .
H1 H 1.3287 0.0716 0.3184 0.029 Uiso 1 1 calc R . .
C2 C 1.24616(19) 0.2532(3) 0.28752(14) 0.0294(6) Uani 1 1 d . . .
H2 H 1.2694 0.2746 0.2455 0.035 Uiso 1 1 calc R . .
C3 C 1.17669(19) 0.3424(3) 0.30616(15) 0.0316(6) Uani 1 1 d . . .
H3 H 1.1519 0.4268 0.2773 0.038 Uiso 1 1 calc R . .
C4 C 1.14358(18) 0.3076(3) 0.36723(14) 0.0276(5) Uani 1 1 d . . .
H4 H 1.0953 0.3668 0.3805 0.033 Uiso 1 1 calc R . .
C5 C 1.18195(16) 0.1853(3) 0.40861(12) 0.0201(5) Uani 1 1 d . . .
C6 C 1.15087(17) 0.1386(3) 0.47591(13) 0.0226(5) Uani 1 1 d . . .
H6A H 1.1358 0.0293 0.4741 0.027 Uiso 1 1 calc R . .
H6B H 1.2023 0.1575 0.5187 0.027 Uiso 1 1 calc R . .
C7 C 1.02916(17) 0.1932(3) 0.53828(13) 0.0218(5) Uani 1 1 d . . .
C8 C 0.95186(17) 0.2822(3) 0.54407(13) 0.0225(5) Uani 1 1 d . . .
H8 H 0.9284 0.3559 0.5083 0.027 Uiso 1 1 calc R . .
C9 C 0.90923(16) 0.2630(3) 0.60216(13) 0.0224(5) Uani 1 1 d . . .
H9 H 0.8574 0.3259 0.6060 0.027 Uiso 1 1 calc R . .
C10 C 0.94045(16) 0.1533(3) 0.65552(13) 0.0207(5) Uani 1 1 d . . .
C11 C 1.01533(17) 0.0615(3) 0.64580(13) 0.0231(5) Uani 1 1 d . . .
H11 H 1.0364 -0.0172 0.6794 0.028 Uiso 1 1 calc R . .
C12 C 1.06000(18) 0.0813(3) 0.58890(13) 0.0237(5) Uani 1 1 d . . .
H12 H 1.1117 0.0183 0.5846 0.028 Uiso 1 1 calc R . .
C13 C 0.89733(17) 0.1340(3) 0.71954(13) 0.0217(5) Uani 1 1 d . . .
C14 C 0.82693(19) 0.2299(3) 0.73307(14) 0.0277(6) Uani 1 1 d . . .
H14 H 0.8056 0.3099 0.7002 0.033 Uiso 1 1 calc R . .
C15 C 0.7863(2) 0.2136(3) 0.79292(14) 0.0305(6) Uani 1 1 d . . .
H15 H 0.7389 0.2818 0.8009 0.037 Uiso 1 1 calc R . .
C16 C 0.81639(18) 0.0957(3) 0.84038(14) 0.0237(5) Uani 1 1 d . . .
C17 C 0.88601(18) -0.0019(3) 0.82794(14) 0.0273(5) Uani 1 1 d . . .
H17 H 0.9065 -0.0830 0.8603 0.033 Uiso 1 1 calc R . .
C18 C 0.92569(17) 0.0179(3) 0.76901(14) 0.0263(5) Uani 1 1 d . . .
H18 H 0.9739 -0.0496 0.7618 0.032 Uiso 1 1 calc R . .
C19 C 0.70857(19) 0.1563(3) 0.91651(14) 0.0266(5) Uani 1 1 d . . .
H19A H 0.6581 0.1718 0.8728 0.032 Uiso 1 1 calc R . .
H19B H 0.7346 0.2561 0.9342 0.032 Uiso 1 1 calc R . .
C20 C 0.66941(17) 0.0770(3) 0.97359(13) 0.0222(5) Uani 1 1 d . . .
C21 C 0.64327(19) -0.0745(3) 0.96572(14) 0.0266(5) Uani 1 1 d . . .
H21 H 0.6522 -0.1297 0.9248 0.032 Uiso 1 1 calc R . .
C22 C 0.60429(18) -0.1445(3) 1.01746(15) 0.0271(6) Uani 1 1 d . . .
H22 H 0.5862 -0.2479 1.0127 0.033 Uiso 1 1 calc R . .
C23 C 0.59207(18) -0.0610(3) 1.07636(14) 0.0255(5) Uani 1 1 d . . .
H23 H 0.5658 -0.1060 1.1130 0.031 Uiso 1 1 calc R . .
C24 C 0.61886(17) 0.0890(3) 1.08065(13) 0.0230(5) Uani 1 1 d . . .
H24 H 0.6098 0.1465 1.1208 0.028 Uiso 1 1 calc R . .
C25 C 0.4599(2) 0.0733(3) 0.70622(15) 0.0331(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02608(11) 0.01959(11) 0.02763(11) 0.00349(7) 0.00965(8) 0.00427(7)
S1 0.0218(3) 0.0213(3) 0.0230(3) -0.0017(2) 0.0069(2) 0.0004(2)
F1 0.0480(11) 0.0719(13) 0.0356(10) -0.0167(10) -0.0081(9) 0.0124(10)
F2 0.0605(12) 0.0619(13) 0.0385(10) 0.0040(9) 0.0303(9) 0.0023(10)
F3 0.0562(12) 0.0360(10) 0.0536(11) -0.0188(8) 0.0139(9) 0.0076(8)
O1 0.0224(9) 0.0264(9) 0.0262(9) 0.0025(7) 0.0090(7) 0.0067(7)
O2 0.0293(10) 0.0335(10) 0.0257(9) 0.0041(8) 0.0116(8) 0.0083(8)
O3 0.0332(10) 0.0217(9) 0.0408(11) -0.0016(8) 0.0098(9) 0.0053(8)
O4 0.0311(11) 0.0322(11) 0.0458(12) 0.0061(9) 0.0199(9) -0.0017(8)
O5 0.0262(10) 0.0350(11) 0.0314(10) -0.0030(8) 0.0017(8) 0.0045(8)
N1 0.0170(10) 0.0199(10) 0.0211(10) -0.0018(8) 0.0030(8) -0.0009(8)
N2 0.0195(10) 0.0195(10) 0.0242(10) -0.0008(8) 0.0058(8) -0.0004(8)
C1 0.0189(12) 0.0274(13) 0.0261(13) -0.0012(10) 0.0066(10) -0.0041(10)
C2 0.0263(13) 0.0375(15) 0.0241(13) 0.0043(11) 0.0048(11) -0.0072(11)
C3 0.0312(15) 0.0275(13) 0.0332(15) 0.0121(12) 0.0007(12) 0.0017(11)
C4 0.0236(13) 0.0258(13) 0.0329(14) 0.0037(11) 0.0052(11) 0.0032(10)
C5 0.0181(11) 0.0194(12) 0.0220(12) -0.0023(9) 0.0022(9) -0.0021(9)
C6 0.0199(12) 0.0225(12) 0.0255(12) -0.0009(10) 0.0052(10) 0.0037(9)
C7 0.0199(12) 0.0230(12) 0.0217(12) -0.0038(10) 0.0028(9) -0.0010(9)
C8 0.0222(12) 0.0204(12) 0.0245(12) 0.0011(10) 0.0038(10) 0.0012(9)
C9 0.0166(11) 0.0207(12) 0.0290(13) -0.0030(10) 0.0030(10) 0.0023(9)
C10 0.0197(12) 0.0206(11) 0.0213(12) -0.0029(9) 0.0032(10) -0.0022(9)
C11 0.0215(12) 0.0261(13) 0.0213(12) 0.0006(10) 0.0033(10) 0.0023(10)
C12 0.0223(12) 0.0241(13) 0.0251(13) -0.0038(10) 0.0060(10) 0.0049(9)
C13 0.0195(12) 0.0232(12) 0.0212(12) -0.0040(9) 0.0020(10) -0.0008(9)
C14 0.0343(14) 0.0228(13) 0.0274(13) 0.0044(10) 0.0098(11) 0.0081(11)
C15 0.0364(15) 0.0279(14) 0.0309(14) 0.0015(11) 0.0155(12) 0.0100(11)
C16 0.0214(12) 0.0263(13) 0.0240(12) -0.0027(10) 0.0065(10) -0.0005(10)
C17 0.0224(13) 0.0322(14) 0.0276(13) 0.0075(11) 0.0062(11) 0.0053(11)
C18 0.0202(12) 0.0277(14) 0.0323(14) 0.0022(11) 0.0088(11) 0.0047(10)
C19 0.0321(14) 0.0246(13) 0.0259(13) -0.0011(10) 0.0126(11) 0.0049(11)
C20 0.0200(12) 0.0236(13) 0.0233(12) 0.0000(10) 0.0051(10) 0.0035(9)
C21 0.0272(13) 0.0245(13) 0.0262(13) -0.0065(10) 0.0018(11) 0.0017(10)
C22 0.0254(13) 0.0190(12) 0.0338(14) 0.0016(11) -0.0006(11) -0.0016(10)
C23 0.0225(13) 0.0242(13) 0.0298(14) 0.0067(10) 0.0057(11) 0.0010(10)
C24 0.0228(12) 0.0242(13) 0.0232(12) 0.0002(10) 0.0077(10) 0.0009(10)
C25 0.0340(15) 0.0370(16) 0.0294(14) -0.0068(12) 0.0092(12) 0.0046(12)
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
Ag1 N1 2.1852(19) . ?
Ag1 N2 2.194(2) 2_746 ?
S1 O3 1.4370(19) . ?
S1 O4 1.4382(19) . ?
S1 O5 1.4473(19) . ?
S1 C25 1.828(3) . ?
F1 C25 1.331(3) . ?
F2 C25 1.334(3) . ?
F3 C25 1.325(3) . ?
O1 C7 1.370(3) . ?
O1 C6 1.422(3) . ?
O2 C16 1.378(3) . ?
O2 C19 1.427(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.348(3) . ?
N2 C20 1.340(3) . ?
N2 C24 1.347(3) . ?
N2 Ag1 2.194(2) 2_756 ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.503(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.385(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.398(3) . ?
C10 C13 1.493(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.393(4) . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.502(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.393(3) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?