#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003570.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_2003570 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1089 _journal_page_last 1092 _publ_section_title ; Copper Disordered Hexakis(phenylethynyl)pentaargentate(I) Cluster ; _chemical_formula_moiety 'C84 H60 Ag4.46 Cu0.54 N1 P2' _chemical_formula_sum 'C84 H60 Ag4.46 Cu0.54 N P2' _[local]_cod_chemical_formula_sum_orig 'C84 H60 Ag4.46 Cu0.54 N1 P2' _chemical_formula_weight 1660.79 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,1/2+z' '-x,-y,-z' '-x,y,1/2-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,1/2-z' _cell_length_a 28.058(6) _cell_length_b 17.315(2) _cell_length_c 14.962(1) _cell_angle_alpha 90 _cell_angle_beta 101.36(1) _cell_angle_gamma 90 _cell_volume 7127(2) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.548 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 17.34 _cell_measurement_theta_max 17.55 _exptl_absorpt_coefficient_mu 1.452 _cell_measurement_temperature 293 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.32 _exptl_crystal_size_rad ? _exptl_crystal_colour 'pale yellow' _chemical_compound_source 'see text' _diffrn_measurement_device 'Siemens P4 four-circle' _diffrn_measurement_method '\w' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.600 _exptl_absorpt_correction_T_max 0.796 _diffrn_reflns_number 7031 _reflns_number_total 5980 _reflns_number_observed 4708 _reflns_observed_criterion >2\s(I) _diffrn_reflns_av_R_equivalents 0.0138 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.032 _refine_ls_wR_factor_obs 0.082 _refine_ls_goodness_of_fit_obs 1.021 _refine_ls_number_reflns 5967 _refine_ls_number_parameters 420 _refine_ls_hydrogen_treatment 'see text' _refine_ls_weighting_scheme ;1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max <0.001 _refine_diff_density_max 0.412 _refine_diff_density_min -0.367 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabC' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_u_iso_or_equiv Ag(1) .0 .1260(1) .2500 .080(1) Cu(1) .0 .1260(1) .2500 .080(1) Ag(2) -.0266(1) .3242(1) .1196(1) .075(1) Cu(2) -.0266(1) .3242(1) .1196(1) .075(1) Ag(3) .0634(1) .2623(1) .2246(1) .074(1) C(81) .0714(2) .1271(2) .2429(3) .082(1) C(71) .1148(2) .1318(2) .2480(3) .076(1) C(11) .1666(2) .1370(2) .2588(3) .080(1) C(21) .1887(2) .1917(4) .2166(4) .112(2) C(31) .2375(3) .1978(5) .2288(5) .148(2) C(41) .2664(3) .1493(7) .2814(8) .186(5) C(51) .2463(4) .0971(6) .3319(8) .208(5) C(61) .1964(3) .0897(4) .3180(5) .153(3) C(82) .0416(2) .3291(2) .0920(3) .077(1) C(72) .0777(1) .3495(2) .0660(2) .068(1) C(12) .1191(1) .3805(2) .0347(2) .064(1) C(22) .1229(2) .4591(2) .0240(3) .081(1) C(32) .1614(2) .4904(3) -.0059(3) .101(1) C(42) .1971(2) .4442(3) -.0265(3) .103(2) C(52) .1942(2) .3663(3) -.0171(3) .091(1) C(62) .1554(2) .3335(2) .0133(3) .076(1) C(83) .0958(2) .3303(2) .3581(3) .082(1) C(73) .1378(2) .3403(2) .3555(3) .080(1) C(13) .1879(2) .3579(3) .3549(3) .083(1) C(23) .2007(2) .4009(4) .2854(4) .124(2) C(33) .2500(3) .4200(5) .2911(6) .158(3) C(43) .2841(3) .3971(5) .3625(7) .158(3) C(53) .2717(2) .3563(4) .4303(5) .136(2) C(63) .2240(2) .3364(3) .4272(4) .107(2) N(1) .0 .1843(2) -.2500 .058(1) P(1) -.0513(1) .2083(1) -.2336(1) .046(1) C(14) -.0577(1) .3103(2) -.2170(2) .050(1) C(24) -.0918(1) .3543(2) -.2760(2) .068(1) C(34) -.0918(2) .4339(2) -.2646(3) .089(1) C(44) -.0589(2) .4688(2) -.1980(3) .087(1) C(54) -.0256(2) .4257(2) -.1391(3) .077(1) C(64) -.0249(1) .3466(2) -.1479(2) .061(1) C(15) -.0633(1) .1574(2) -.1352(2) .054(1) C(25) -.0528(2) .0792(2) -.1291(3) .077(1) C(35) -.0599(2) .0380(2) -.0551(3) .098(1) C(45) -.0775(2) .0731(3) .0140(3) .089(1) C(55) -.0886(2) .1502(2) .0085(2) .078(1) C(65) -.0816(1) .1930(2) -.0661(2) .064(1) C(16) -.0966(1) .1758(2) -.3291(2) .053(1) C(26) -.1441(1) .1627(3) -.3201(3) .082(1) C(36) -.1773(2) .1337(3) -.3937(3) .107(2) C(46) -.1638(2) .1185(2) -.4740(3) .095(1) C(56) -.1176(2) .1326(2) -.4847(3) .087(1) C(66) -.0833(1) .1611(2) -.4117(2) .069(1) H(21) .1690 .2271 .1769 .095 H(31) .2513 .2379 .1987 .095 H(41) .3005 .1505 .2844 .095 H(51) .2665 .0661 .3763 .095 H(61) .1826 .0511 .3502 .095 H(22) .0982 .4921 .0377 .095 H(32) .1635 .5448 -.0125 .095 H(42) .2239 .4664 -.0474 .095 H(52) .2191 .3342 -.0315 .095 H(62) .1535 .2790 .0195 .095 H(23) .1767 .4173 .2349 .095 H(33) .2593 .4495 .2438 .095 H(43) .3172 .4101 .3647 .095 H(53) .2960 .3411 .4807 .095 H(63) .2157 .3072 .4757 .095 H(24) -.1146 .3303 -.3232 .079(5) H(34) -.1152 .4644 -.3039 .079(5) H(44) -.0590 .5234 -.1921 .079(5) H(54) -.0030 .4505 -.0923 .079(5) H(64) -.0020 .3167 -.1069 .079(5) H(25) -.0406 .0542 -.1764 .085(5) H(35) -.0526 -.0156 -.0513 .085(5) H(45) -.0820 .0440 .0655 .085(5) H(55) -.1011 .1744 .0560 .085(5) H(65) -.0892 .2465 -.0698 .085(5) H(26) -.1538 .1734 -.2640 .098(6) H(36) -.2099 .1246 -.3877 .098(6) H(46) -.1869 .0978 -.5233 .098(6) H(56) -.1086 .1230 -.5417 .098(6) H(66) -.0509 .1704 -.4188 .098(6)