#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003580.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_2003580 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1082 _journal_page_last 1084 _publ_section_title ; Bis(ethanol)-1\kO,4\kO- hexakis(\m-propionato)-1\kO:2\kO';2\k^4^O:3\k^4^O';3\kO:4\kO'- tetrakis(triphenylphosphine-1\k^2^P,4\k^2^P- tetracopper(I,II), [Cu~4~(C~3~H~5~O~2~)~6~(C~18~H~15~P)~4~(C~2~H~6~O)~2~] ; _chemical_formula_sum 'C94 H102 Cu4 O14 P4' _chemical_formula_weight 1834.0 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 13.537(10) _cell_length_b 14.111(7) _cell_length_c 12.060(10) _cell_angle_alpha 99.98(6) _cell_angle_beta 90.24(7) _cell_angle_gamma 94.02(6) _cell_volume 2263.0(4) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.35 _exptl_crystal_density_meas 1.36 _diffrn_radiation_type 'CuK\a' _diffrn_radiation_wavelength 1.54178 _cell_measurement_reflns_used 15 _cell_measurement_theta_min 5.34 _cell_measurement_theta_max 14.55 _exptl_absorpt_coefficient_mu 2.23 _cell_measurement_temperature 188 _exptl_crystal_description 'Prism' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.26 _exptl_crystal_size_rad ? _exptl_crystal_colour 'Blue green' _chemical_compound_source 'crystallization from ethanol' _diffrn_measurement_device 'Syntex P2~1~' _diffrn_measurement_method '\q-2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 6442 _reflns_number_total 6192 _reflns_number_observed 2530 _reflns_observed_criterion I>=3\s(I) _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_theta_max 50 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <15 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0697 _refine_ls_wR_factor_obs 0.0734 _refine_ls_goodness_of_fit_obs 1.58 _refine_ls_number_reflns 2530 _refine_ls_number_parameters 497 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme ; w = 13.3124/[\s^2^(F~o~) + 0.000118(F~o~)^2^] ; _refine_ls_shift/esd_max 0.465 _refine_diff_density_max 0.56 _refine_diff_density_min -0.52 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu(1) .0639(1) .9375(1) .0150(2) .043(1) Cu(2) .2479(1) .7125(1) .2377(2) .042(1) P(1) .3547(2) .8207(2) .3418(3) .039(2) P(2) .2186(3) .5583(2) .2525(3) .043(2) O(1) .0306(8) .8805(7) -.1432(9) .056(7) O(2) -.0790(8) .9825(7) -.1663(8) .068(7) O(3) .1657(6) 1.0247(6) -.0343(8) .050(6) O(5) .0571(7) 1.1325(6) -.0615(9) .058(7) O(7) .1485(6) .8305(5) .0584(8) .048(6) O(8) .2671(7) .7300(6) .0716(7) .042(6) O(9) .1097(6) .7843(5) .2547(8) .062(6) C(1) -.0345(12) .9113(11) -.1979(13) .049(11) C(2) -.0603(14) .8506(12) -.3130(17) .077(13) C(3) -.1620(17) .8292(14) -.3388(23) .116(20) C(4) .1417(10) 1.1026(10) -.0604(13) .049(10) C(5) .2263(11) 1.1714(9) -.0845(13) .058(10) C(6) .2043(13) 1.2473(12) -.1385(15) .089(13) C(7) .2268(11) .7848(9) .0246(13) .044(10) C(8) .2665(13) .8089(10) -.0855(12) .078(12) C(9) .3267(12) .7403(8) -.1499(13) .078(11) C(10) .0492(14) .8389(12) .3323(16) .077(14) C(11) -.0103(22) .797(2) .3894(20) .24(3) C(12) .4624(12) .7751(7) .3900(13) .051(10) C(13) .5100(11) .7028(9) .3205(14) .068(11) C(14) .5930(12) .6657(9) .3567(14) .055(10) C(15) .6314(13) .6926(9) .4652(14) .053(4) C(16) .5855(12) .7662(9) .5354(13) .055(10) C(17) .5027(13) .8057(9) .5015(14) .045(10) C(18) .4010(10) .9160(8) .2667(12) .032(8) C(19) .3347(11) .9592(9) .2117(13) .050(10) C(20) .3645(12) 1.0310(9) .1488(15) .067(11) C(21) .4670(12) 1.0581(9) .1469(14) .053(4) C(22) .5314(11) 1.0163(9) .1983(15) .076(11) C(23) .5037(11) .9472(9) .2667(13) .051(6) C(24) .2997(9) .8873(9) .4695(11) .043(8) C(25) .2500(10) .8262(8) .5388(11) .042(9) C(26) .2047(11) .8735(13) .6364(12) .076(12) C(27) .2037(12) .9717(12) .6593(12) .065(11) C(28) .2545(12) 1.0292(10) .5932(13) .062(4) C(29) .3016(10) .9830(9) .4960(12) .047(9) C(30) .2261(13) .5362(9) .3993(14) .054(12) C(31) .3069(13) .5680(10) .4643(14) .042(12) C(32) .3098(16) .5584(10) .5756(14) .075(14) C(33) .2308(14) .5222(10) .6242(16) .063(4) C(34) .1488(14) .4855(11) .5650(16) .092(15) C(35) .1378(11) .4956(10) .4455(14) .061(12) C(36) .1012(10) .5006(8) .1926(11) .040(8) C(37) .0863(11) .3995(8) .1613(16) .060(11) C(38) -.0036(12) .3595(9) .1140(16) .060(11) C(39) -.0781(11) .4169(9) .0990(12) .049(3) C(40) -.0646(10) .5141(9) .1296(14) .051(10) C(41) .0272(11) .5573(8) .1806(14) .050(10) C(42) .3094(10) .4782(9) .1809(12) .051(9) C(43) .3484(11) .4064(10) .2200(13) .062(10) C(44) .4144(12) .3436(9) .1582(15) .073(12) C(45) .4335(13) .3601(10) .0456(13) .062(4) C(46) .3970(11) .4310(9) .0063(13) .063(10) C(47) .3317(11) .4960(9) .0679(12) .057(10) H(1) -.0144 .7890 -.3263 ? H(2) -.0338 .8952 -.3794 ? H(3) -.1755 .7786 -.4182 ? H(4) -.2066 .8831 -.3261 ? H(5) -.1872 .7769 -.2730 ? H(6) .2838 1.1283 -.1295 ? H(7) .2651 1.2044 -.0002 ? H(8) .2689 1.2934 -.1552 ? H(9) .1512 1.2926 -.0931 ? H(10) .1699 1.2465 -.2224 ? H(11) .2947 .8778 -.0760 ? H(12) .1954 .8017 -.1438 ? H(13) .3499 .7621 -.2261 ? H(14) .2964 .6676 -.1626 ? H(15) .3956 .7437 -.0946 ? H(16) -.0016 .8844 .2917 ? H(17) .0914 .8960 .3969 ? H(18) -.0563 .8170 .4486 ? H(19) .0425 .7409 .4311 ? H(20) -.0506 .7293 .3258 ? H(21) .4862 .6805 .2345 ? H(22) .6267 .6106 .2985 ? H(23) .7018 .6660 .4976 ? H(24) .6121 .7906 .6261 ? H(25) .4721 .8635 .5598 ? H(26) .2555 .9383 .2144 ? H(27) .3085 1.0650 .1018 ? H(28) .4916 1.1112 .0918 ? H(29) .6107 1.0381 .1957 ? H(30) .5588 .9141 .3176 ? H(31) .2568 .7522 .5241 ? H(32) .1607 .8314 .6873 ? H(33) .1808 1.0095 .7487 ? H(34) .2523 1.1003 .5879 ? H(35) .3391 1.0280 .4428 ? H(36) .3662 .6016 .4217 ? H(37) .3812 .5815 .6264 ? H(38) .2244 .5282 .7150 ? H(39) .0895 .4441 .6024 ? H(40) .0699 .4726 .3949 ? H(41) .1469 .3552 .1718 ? H(42) -.0161 .2797 .0866 ? H(43) -.1513 .3873 .0573 ? H(44) -.1242 .5626 .1233 ? H(45) .0392 .6371 .2001 ? H(46) .3294 .3927 .3046 ? H(47) .4459 .2898 .1927 ? H(48) .4827 .3109 -.0038 ? H(49) .4160 .4464 -.0777 ? H(50) .2989 .5532 .0358 ? H(51) .1317 .8334 .2113 ? _cod_database_code 2003580