#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012543.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_2012543 loop_ _publ_author_name 'Jin, Qiong-Hua' 'Xin, Xiu-Lan' 'Ci, Xiao-Yan' 'Yu, Kai-Bei' _publ_section_title ; catena-Poly[[di-\m-chloro-bis[(triphenylphosphine)silver(I)]]-\m- 2-aminopyrimidine-\k^2^N^1^:N^3^] ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m174 _journal_page_last m176 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Ag2 Cl2 (C18 H15 P)2 (C4 H5 N3)]' _chemical_formula_moiety 'C40 H35 Ag2 Cl2 N3 P2' _chemical_formula_sum 'C40 H35 Ag2 Cl2 N3 P2' _chemical_formula_weight 906.29 _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 119.130(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 17.055(2) _cell_length_b 16.642(4) _cell_length_c 15.302(2) _cell_measurement_temperature 295(2) _cell_volume 3793.9(11) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.587 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012543 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Ag .408369(13) .478158(14) .398313(15) .04607(10) Uani d . 1 . . Ag Cl .48746(5) .38441(4) .54771(5) .04695(18) Uani d . 1 . . Cl P .25461(4) .52073(4) .31224(5) .03521(16) Uani d . 1 . . P N1 .48195(14) .41581(13) .31609(16) .0422(5) Uani d . 1 . . N N2 .5000 .5333(2) .2500 .0541(9) Uani d SD 1 . . N C2 .5000 .4534(2) .2500 .0357(8) Uani d S 1 . . C C5 .5000 .2927(3) .2500 .0600(12) Uani d SD 1 . . C C6 .4852(2) .33603(18) .3164(2) .0538(8) Uani d D 1 . . C C7 .22927(15) .58938(15) .20913(18) .0347(6) Uani d . 1 . . C C8 .26633(19) .57086(19) .1484(2) .0487(7) Uani d D 1 . . C C9 .2476(2) .6169(2) .0656(2) .0587(8) Uani d D 1 . . C C10 .1912(2) .68168(19) .0415(2) .0534(8) Uani d D 1 . . C C11 .1547(2) .70060(19) .1008(2) .0539(8) Uani d D 1 . . C C12 .17401(19) .65535(18) .1844(2) .0480(7) Uani d D 1 . . C C13 .17024(16) .44192(15) .25202(18) .0359(6) Uani d . 1 . . C C14 .19122(19) .36443(17) .2882(2) .0466(7) Uani d D 1 . . C C15 .1290(2) .30336(18) .2451(2) .0571(8) Uani d D 1 . . C C16 .0457(2) .31956(19) .1656(2) .0551(8) Uani d D 1 . . C C17 .02441(19) .39624(19) .1289(2) .0546(8) Uani d D 1 . . C C18 .08687(18) .45719(17) .1714(2) .0476(7) Uani d D 1 . . C C19 .22025(16) .57232(16) .39315(18) .0371(6) Uani d . 1 . . C C20 .2851(2) .6129(2) .4746(2) .0633(9) Uani d D 1 . . C C21 .2641(3) .6517(3) .5405(3) .0810(11) Uani d D 1 . . C C22 .1788(2) .6503(2) .5258(3) .0680(9) Uani d D 1 . . C C23 .1138(2) .6107(2) .4457(3) .0673(9) Uani d D 1 . . C C24 .13348(19) .5707(2) .3794(2) .0573(8) Uani d D 1 . . C H2N .496(2) .5620(15) .2935(17) .056(9) Uiso d D 1 . . H H5 .5000 .2369(7) .2500 .064(13) Uiso d SD 1 . . H H6 .4768(16) .3119(13) .3661(14) .041(7) Uiso d D 1 . . H H8 .3045(16) .5264(11) .169(2) .059(9) Uiso d D 1 . . H H9 .272(2) .6049(19) .025(2) .080(11) Uiso d D 1 . . H H10 .1724(18) .7110(15) -.0170(13) .063(9) Uiso d D 1 . . H H11 .1176(17) .7445(13) .086(2) .075(10) Uiso d D 1 . . H H12 .1479(16) .6681(16) .2231(17) .054(8) Uiso d D 1 . . H H14 .2482(9) .3545(16) .3421(13) .053(8) Uiso d D 1 . . H H15 .1430(19) .2513(9) .269(2) .072(10) Uiso d D 1 . . H H16 .0063(15) .2766(12) .140(2) .061(9) Uiso d D 1 . . H H17 -.0317(10) .4088(17) .0758(14) .059(9) Uiso d D 1 . . H H18 .0696(17) .5085(9) .1425(19) .049(8) Uiso d D 1 . . H H20 .3431(10) .6157(19) .485(2) .072(10) Uiso d D 1 . . H H21 .3077(16) .6807(18) .5939(17) .085(11) Uiso d D 1 . . H H22 .1644(18) .6741(15) .5706(17) .058(9) Uiso d D 1 . . H H23 .0548(10) .616(2) .434(2) .086(11) Uiso d D 1 . . H H24 .0887(15) .5448(17) .3231(15) .068(10) Uiso d D 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag .03322(13) .05696(16) .04458(14) .00706(10) .01622(10) .00312(11) Cl .0634(4) .0366(4) .0382(3) -.0044(3) .0227(3) .0021(3) P .0293(3) .0367(4) .0365(3) .0013(3) .0135(3) .0006(3) N1 .0476(13) .0450(14) .0427(12) .0000(11) .0287(11) .0021(11) N2 .079(3) .045(2) .057(2) .000 .048(2) .000 C2 .0315(18) .043(2) .0341(19) .000 .0169(16) .000 C5 .085(3) .038(2) .077(3) .000 .055(3) .000 C6 .070(2) .0492(19) .0591(19) -.0045(16) .0447(17) .0037(16) C7 .0298(12) .0358(14) .0366(13) -.0044(11) .0146(11) -.0008(11) C8 .0511(17) .0501(18) .0480(16) .0091(15) .0266(14) .0038(15) C9 .064(2) .072(2) .0501(18) -.0040(18) .0350(17) .0013(17) C10 .0511(18) .0537(19) .0475(18) -.0113(15) .0178(15) .0094(15) C11 .0512(18) .0448(18) .064(2) .0091(15) .0270(16) .0151(15) C12 .0490(16) .0478(17) .0559(18) .0051(14) .0323(15) .0059(14) C13 .0348(13) .0371(14) .0374(13) -.0002(11) .0190(11) -.0014(12) C14 .0479(17) .0427(17) .0440(16) .0003(14) .0182(14) .0039(13) C15 .074(2) .0373(17) .063(2) -.0046(16) .0359(18) .0035(16) C16 .0544(19) .052(2) .061(2) -.0200(16) .0301(17) -.0158(16) C17 .0371(16) .0508(19) .062(2) -.0055(14) .0133(15) -.0104(16) C18 .0379(15) .0385(17) .0563(18) .0017(12) .0151(13) -.0008(14) C19 .0359(13) .0401(15) .0360(13) -.0011(12) .0182(11) .0023(12) C20 .0412(17) .086(2) .063(2) -.0106(17) .0249(16) -.0277(18) C21 .067(2) .105(3) .070(2) -.021(2) .034(2) -.046(2) C22 .079(2) .080(3) .066(2) -.001(2) .052(2) -.0138(19) C23 .055(2) .088(3) .074(2) -.0105(19) .0441(19) -.019(2) C24 .0429(16) .075(2) .0568(19) -.0137(16) .0266(15) -.0164(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag P . 2.3981(7) yes Ag N1 . 2.402(2) yes Ag Cl . 2.5451(8) yes Ag Cl 5_666 2.7643(8) yes Ag Ag 5_666 3.2424(7) yes Cl Ag 5_666 2.7643(8) yes P C7 . 1.821(2) no P C19 . 1.822(3) no P C13 . 1.830(3) no N1 C6 . 1.329(4) no N1 C2 . 1.346(3) no N2 C2 . 1.329(5) yes N2 H2N . .85(3) yes C2 N1 2_655 1.346(3) no C5 C6 . 1.367(4) no C5 C6 2_655 1.367(4) no C5 H5 . .929(10) no C6 H6 . .930(10) no C7 C12 . 1.375(4) no C7 C8 . 1.389(4) no C8 C9 . 1.378(4) no C8 H8 . .933(10) no C9 C10 . 1.372(5) no C9 H9 . .92(3) no C10 C11 . 1.362(4) no C10 H10 . .929(10) no C11 C12 . 1.379(4) no C11 H11 . .92(3) no C12 H12 . .92(3) no C13 C18 . 1.379(4) no C13 C14 . 1.380(4) no C14 C15 . 1.384(4) no C14 H14 . .933(10) no C15 C16 . 1.374(4) no C15 H15 . .923(10) no C16 C17 . 1.370(4) no C16 H16 . .926(10) no C17 C18 . 1.383(4) no C17 H17 . .929(10) no C18 H18 . .940(10) no C19 C20 . 1.375(4) no C19 C24 . 1.390(4) no C20 C21 . 1.382(4) no C20 H20 . .926(10) no C21 C22 . 1.361(5) no C21 H21 . .93(3) no C22 C23 . 1.357(5) no C22 H22 . .92(3) no C23 C24 . 1.386(4) no C23 H23 . .935(10) no C24 H24 . .932(10) no