#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503151.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_4503151
loop_
_publ_author_name
'Chen, Chun-Long'
'Yu, Zhi-Quan'
'Zhang, Qian'
'Pan, Mei'
'Zhang, Jian-Yong'
'Zhao, Cun-Yuan'
'Su, Cheng-Yong'
_publ_section_title
;
 Formation of Disilver(I) Metallacycle and One-Dimensional Polymeric Chain
 from the Same Mononuclear Building Block: Assembly Mechanism upon
 Crystallization
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              897
_journal_paper_doi               10.1021/cg070634i
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C23 H20 Ag F3 N2 O3 S3'
_chemical_formula_weight         633.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 107.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0916(17)
_cell_length_b                   14.785(2)
_cell_length_c                   15.723(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2463.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14169
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0949P)²+2.5729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                3960
_reflns_number_total             5393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070634i-file002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4503151
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag Ag 0.02928(4) 0.73033(2) 0.14091(3) 0.07392(18) Uani 1 1 d .
S1 S 0.06576(9) 0.61454(7) 0.26372(7) 0.0543(2) Uani 1 1 d .
S2 S -0.12712(10) 0.85033(7) 0.07255(7) 0.0560(3) Uani 1 1 d .
S3 S -0.50109(15) 0.72517(11) -0.05643(11) 0.0902(4) Uani 1 1 d .
F1 F -0.5981(9) 0.8106(9) -0.1990(5) 0.310(6) Uani 1 1 d .
F2 F -0.7166(5) 0.7987(6) -0.1119(6) 0.226(4) Uani 1 1 d .
F3 F -0.5542(7) 0.8935(4) -0.0713(6) 0.191(3) Uani 1 1 d .
N1 N 0.1245(3) 0.6105(2) 0.0891(2) 0.0514(7) Uani 1 1 d .
N2 N 0.1542(3) 0.8547(2) 0.1179(2) 0.0580(8) Uani 1 1 d .
O1 O -0.3829(5) 0.7522(5) -0.0667(6) 0.165(3) Uani 1 1 d .
O2 O -0.5577(6) 0.6450(4) -0.1024(5) 0.143(2) Uani 1 1 d .
O3 O -0.5162(7) 0.7400(4) 0.0313(3) 0.134(2) Uani 1 1 d .
C1 C 0.1182(3) 0.5268(2) 0.1235(2) 0.0449(7) Uani 1 1 d .
C2 C 0.1717(4) 0.6186(3) 0.0216(3) 0.0624(10) Uani 1 1 d .
H2A H 0.1745 0.6758 -0.0022 0.075 Uiso 1 1 calc R
C3 C 0.2176(4) 0.5457(4) -0.0159(3) 0.0701(12) Uani 1 1 d .
H3A H 0.2559 0.5548 -0.0604 0.084 Uiso 1 1 calc R
C4 C 0.2050(4) 0.4618(3) 0.0140(3) 0.0675(11) Uani 1 1 d .
H4A H 0.2313 0.4121 -0.0123 0.081 Uiso 1 1 calc R
C5 C 0.1526(3) 0.4484(3) 0.0845(3) 0.0533(9) Uani 1 1 d .
C6 C 0.1363(4) 0.3627(3) 0.1171(3) 0.0671(11) Uani 1 1 d .
H6A H 0.1550 0.3111 0.0897 0.080 Uiso 1 1 calc R
C7 C 0.0927(5) 0.3553(3) 0.1894(3) 0.0694(11) Uani 1 1 d .
H7A H 0.0804 0.2983 0.2104 0.083 Uiso 1 1 calc R
C8 C 0.0664(4) 0.4322(3) 0.2321(3) 0.0594(10) Uani 1 1 d .
H8A H 0.0392 0.4257 0.2823 0.071 Uiso 1 1 calc R
C9 C 0.0798(3) 0.5169(3) 0.2016(2) 0.0470(8) Uani 1 1 d .
C10 C -0.0700(4) 0.5932(3) 0.3029(3) 0.0563(9) Uani 1 1 d .
H10A H -0.0581 0.5357 0.3340 0.068 Uiso 1 1 calc R
H10B H -0.0737 0.6398 0.3456 0.068 Uiso 1 1 calc R
C11 C -0.1941(4) 0.5912(3) 0.2309(3) 0.0573(9) Uani 1 1 d .
H11A H -0.1979 0.5374 0.1948 0.069 Uiso 1 1 calc R
H11B H -0.1999 0.6435 0.1927 0.069 Uiso 1 1 calc R
C12 C 0.1031(4) 0.9385(3) 0.1188(2) 0.0497(8) Uani 1 1 d .
C13 C 0.2752(4) 0.8491(4) 0.1231(3) 0.0723(12) Uani 1 1 d .
H13A H 0.3102 0.7921 0.1225 0.087 Uiso 1 1 calc R
C14 C 0.3535(5) 0.9250(4) 0.1296(4) 0.0782(14) Uani 1 1 d .
H14A H 0.4366 0.9181 0.1290 0.094 Uiso 1 1 calc R
C15 C 0.3069(5) 1.0083(4) 0.1366(3) 0.0736(13) Uani 1 1 d .
H15A H 0.3587 1.0589 0.1442 0.088 Uiso 1 1 calc R
C16 C 0.1782(4) 1.0173(3) 0.1321(3) 0.0571(9) Uani 1 1 d .
C17 C 0.1209(5) 1.1018(3) 0.1379(3) 0.0690(12) Uani 1 1 d .
H17A H 0.1702 1.1539 0.1493 0.083 Uiso 1 1 calc R
C18 C -0.0041(5) 1.1078(3) 0.1271(3) 0.0748(13) Uani 1 1 d .
H18A H -0.0400 1.1637 0.1320 0.090 Uiso 1 1 calc R
C19 C -0.0803(5) 1.0306(3) 0.1086(3) 0.0650(11) Uani 1 1 d .
H19A H -0.1668 1.0363 0.0985 0.078 Uiso 1 1 calc R
C20 C -0.0297(4) 0.9466(3) 0.1050(2) 0.0515(8) Uani 1 1 d .
C21 C -0.2469(4) 0.8657(3) 0.1290(3) 0.0596(10) Uani 1 1 d .
H21A H -0.2914 0.9218 0.1087 0.072 Uiso 1 1 calc R
H21B H -0.3076 0.8168 0.1121 0.072 Uiso 1 1 calc R
C22 C -0.1956(4) 0.8681(3) 0.2289(3) 0.0570(9) Uani 1 1 d .
H22A H -0.1447 0.9220 0.2471 0.068 Uiso 1 1 calc R
H22B H -0.1422 0.8158 0.2495 0.068 Uiso 1 1 calc R
C23 C -0.5984(10) 0.8188(8) -0.1109(10) 0.166(5) 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'
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'
S S 0.1246 0.1234 '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
N1 Ag N2 100.88(12) . .
N1 Ag S2 136.07(8) . .
N2 Ag S2 75.42(8) . .
N1 Ag S1 76.40(8) . .
N2 Ag S1 131.90(9) . .
S2 Ag S1 138.36(3) . .
C9 S1 C10 105.20(19) . .
C9 S1 Ag 98.67(13) . .
C10 S1 Ag 114.58(14) . .
C20 S2 C21 103.4(2) . .
C20 S2 Ag 99.23(14) . .
C21 S2 Ag 113.24(15) . .
O2 S3 O1 117.2(3) . .
O2 S3 O3 116.6(4) . .
O1 S3 O3 115.6(4) . .
O2 S3 C23 106.4(5) . .
O1 S3 C23 99.9(4) . .
O3 S3 C23 96.6(4) . .
C2 N1 C1 118.7(4) . .
C2 N1 Ag 122.8(3) . .
C1 N1 Ag 118.1(2) . .
C13 N2 C12 118.2(4) . .
C13 N2 Ag 124.4(3) . .
C12 N2 Ag 115.8(2) . .
N1 C1 C5 121.3(3) . .
N1 C1 C9 120.1(3) . .
C5 C1 C9 118.6(3) . .
N1 C2 C3 123.4(4) . .
N1 C2 H2A 118.3 . .
C3 C2 H2A 118.3 . .
C4 C3 C2 118.4(4) . .
C4 C3 H3A 120.8 . .
C2 C3 H3A 120.8 . .
C3 C4 C5 120.8(4) . .
C3 C4 H4A 119.6 . .
C5 C4 H4A 119.6 . .
C6 C5 C1 120.1(4) . .
C6 C5 C4 123.0(4) . .
C1 C5 C4 116.9(4) . .
C7 C6 C5 119.7(4) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C8 120.7(4) . .
C6 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C9 C8 C7 121.3(4) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
C8 C9 C1 119.3(4) . .
C8 C9 S1 121.1(3) . .
C1 C9 S1 119.3(3) . .
C11 C10 S1 114.5(3) . .
C11 C10 H10A 108.6 . .
S1 C10 H10A 108.6 . .
C11 C10 H10B 108.6 . .
S1 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C10 C11 C11 111.8(4) . 2_455
C10 C11 H11A 109.3 . .
C11 C11 H11A 109.3 2_455 .
C10 C11 H11B 109.3 . .
C11 C11 H11B 109.3 2_455 .
H11A C11 H11B 107.9 . .
N2 C12 C16 121.5(4) . .
N2 C12 C20 119.2(3) . .
C16 C12 C20 119.3(4) . .
N2 C13 C14 123.3(5) . .
N2 C13 H13A 118.3 . .
C14 C13 H13A 118.3 . .
C15 C14 C13 119.4(5) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C14 C15 C16 119.1(4) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C12 C16 C15 118.2(4) . .
C12 C16 C17 118.8(4) . .
C15 C16 C17 123.0(4) . .
C18 C17 C16 120.9(4) . .
C18 C17 H17A 119.6 . .
C16 C17 H17A 119.6 . .
C17 C18 C19 120.5(4) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.8 . .
C20 C19 C18 121.3(5) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C19 C20 C12 119.1(4) . .
C19 C20 S2 121.2(3) . .
C12 C20 S2 119.4(3) . .
C22 C21 S2 114.0(3) . .
C22 C21 H21A 108.8 . .
S2 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
S2 C21 H21B 108.8 . .
H21A C21 H21B 107.6 . .
C21 C22 C22 110.3(4) . 2_455
C21 C22 H22A 109.6 . .
C22 C22 H22A 109.6 2_455 .
C21 C22 H22B 109.6 . .
C22 C22 H22B 109.6 2_455 .
H22A C22 H22B 108.1 . .
F3 C23 F2 115.2(9) . .
F3 C23 F1 116.3(11) . .
F2 C23 F1 105.0(11) . .
F3 C23 S3 109.7(10) . .
F2 C23 S3 106.4(8) . .
F1 C23 S3 103.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N1 2.329(3) .
Ag N2 2.393(3) .
Ag S2 2.4925(12) .
Ag S1 2.5224(11) .
S1 C9 1.775(4) .
S1 C10 1.815(4) .
S2 C20 1.769(4) .
S2 C21 1.817(4) .
S3 O2 1.433(5) .
S3 O1 1.424(6) .
S3 O3 1.454(6) .
S3 C23 1.808(14) .
F1 C23 1.391(14) .
F2 C23 1.340(11) .
F3 C23 1.292(11) .
N1 C2 1.320(5) .
N1 C1 1.362(5) .
N2 C13 1.323(6) .
N2 C12 1.364(5) .
C1 C5 1.416(5) .
C1 C9 1.420(5) .
C2 C3 1.393(7) .
C2 H2A 0.9300 .
C3 C4 1.349(7) .
C3 H3A 0.9300 .
C4 C5 1.410(6) .
C4 H4A 0.9300 .
C5 C6 1.398(6) .
C6 C7 1.364(7) .
C6 H6A 0.9300 .
C7 C8 1.396(6) .
C7 H7A 0.9300 .
C8 C9 1.365(5) .
C8 H8A 0.9300 .
C10 C11 1.503(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.529(7) 2_455
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C16 1.411(6) .
C12 C20 1.429(6) .
C13 C14 1.404(7) .
C13 H13A 0.9300 .
C14 C15 1.352(7) .
C14 H14A 0.9300 .
C15 C16 1.415(7) .
C15 H15A 0.9300 .
C16 C17 1.417(6) .
C17 C18 1.350(7) .
C17 H17A 0.9300 .
C18 C19 1.399(7) .
C18 H18A 0.9300 .
C19 C20 1.370(6) .
C19 H19A 0.9300 .
C21 C22 1.506(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C22 1.539(7) 2_455
C22 H22A 0.9700 .
C22 H22B 0.9700 .
