#------------------------------------------------------------------------------ #$Date: 2012-01-04 10:35:04 +0000 (Wed, 04 Jan 2012) $ #$Revision: 31985 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003262.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_2003262 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 382 _journal_page_last 385 _publ_section_title ; A Novel Structure of (L-Aspartate)(1,10-phenanthroline)copper(II) Hydrate ; _chemical_formula_moiety 'C16 H13 Cu1 N3 O4,3.5(H2 O1)' _chemical_formula_sum 'C16 H20 Cu N3 O7' _[local]_cod_chemical_formula_sum_orig 'C16 H20 Cu1 N3 O7' _chemical_formula_weight 436.9 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' _cell_length_a 8.497(3) _cell_length_b 9.902(3) _cell_length_c 21.030(5) _cell_angle_alpha 90. _cell_angle_beta 92.14(1) _cell_angle_gamma 90. _cell_volume 1768.2(9) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15 _cell_measurement_theta_max 25 _exptl_absorpt_coefficient_mu 1.285 _cell_measurement_temperature 293 _exptl_crystal_description 'irregular block' _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.18 _exptl_crystal_size_rad ? _exptl_crystal_colour 'deep blue' _chemical_compound_source ? _diffrn_measurement_device 'Siemens R3m' _diffrn_measurement_method '\q-2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 2552 _reflns_number_total 2476 _reflns_number_observed 2168 _reflns_observed_criterion F>4\s(F) _diffrn_reflns_av_R_equivalents 0.0179 _diffrn_reflns_theta_max 22.5 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_standards_number 2 _diffrn_standards_interval_count 98 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0322 _refine_ls_wR_factor_obs 0.0424 _refine_ls_goodness_of_fit_obs 1.12 _refine_ls_number_reflns 2168 _refine_ls_number_parameters 496 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.001F^2^]' _refine_ls_shift/esd_max 0.024 _refine_diff_density_max 0.53 _refine_diff_density_min -0.42 _refine_ls_extinction_method ? _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) .0693(1) .8314 .3776(1) .028(1) C(1) -.0950(8) .9844(7) .4606(3) .030(2) C(2) .0050(8) .8898(7) .5040(3) .026(2) C(3) .0495(8) .9568(7) .5679(3) .035(2) C(4) .1438(8) 1.0861(7) .5630(3) .032(2) N(1) .1389(6) .8381(6) .4695(2) .031(2) O(1) -.0691(5) .9786(4) .4011(2) .035(2) O(2) -.1984(5) 1.0532(5) .4835(2) .040(2) O(3) .1304(5) 1.1729(5) .6065(2) .038(2) O(4) .2265(6) 1.1016(5) .5154(2) .048(2) C(5) -.0768(7) .9452(8) .2568(3) .039(2) C(6) -.1026(8) .9454(10) .1896(3) .051(3) C(7) -.0256(9) .8504(10) .1543(3) .054(3) C(8) .0821(8) .7602(8) .1819(3) .040(2) C(9) .1742(9) .6657(10) .1482(3) .052(3) C(10) .2753(9) .5793(9) .1791(3) .050(3) C(11) .3001(8) .5888(7) .2467(3) .040(2) C(12) .4093(9) .5099(8) .2816(4) .052(3) C(13) .4250(9) .5260(8) .3465(3) .050(3) C(14) .3312(9) .6202(8) .3767(3) .043(3) C(15) .1009(8) .7676(7) .2485(3) .036(2) C(16) .2097(7) .6801(7) .2808(3) .029(2) N(2) .0204(6) .8559(5) .2846(2) .030(2) N(3) .2255(6) .6954(6) .3452(2) .033(2) Cu(2) .4212(1) .9361(1) .1213(1) .031(1) C(17) .5931(8) .7626(7) .0554(3) .036(2) C(18) .5213(8) .8536(7) .0041(3) .032(2) C(19) .6333(8) .9653(7) -.0137(3) .035(2) C(20) .6840(8) 1.0718(7) .0362(3) .034(2) N(4) .3717(6) .9106(5) .0288(2) .030(2) O(5) .6953(6) .6792(5) .0392(2) .045(2) O(6) .5490(5) .7733(5) .1114(2) .039(2) O(7) .6164(5) 1.0678(5) .0905(2) .037(2) O(8) .7803(5) 1.1561(5) .0209(2) .046(2) C(21) .5538(7) .8502(7) .2504(3) .037(2) C(22) .5699(8) .8615(8) .3168(3) .042(3) C(23) .4800(8) .9545(9) .3473(3) .045(3) C(24) .3737(8) 1.0379(8) .3126(3) .037(2) C(25) .2717(8) 1.1374(9) .3401(3) .044(3) C(26) .1751(9) 1.2143(9) .3031(3) .051(3) C(27) .1712(8) 1.2024(7) .2346(3) .038(2) C(28) .0719(8) 1.2792(8) .1926(3) .045(3) C(29) .0736(9) 1.2546(8) .1291(3) .050(3) C(30) .1719(8) 1.1572(8) .1062(3) .040(2) C(31) .3702(7) 1.0236(7) .2467(3) .029(2) C(32) .2662(7) 1.1043(7) .2075(3) .031(2) N(5) .4565(6) .9301(6) .2160(2) .031(2) N(6) .2679(6) 1.0818(6) .1437(2) .033(2) O(1W) -.6267(6) .7311(6) .5939(3) .054(1) O(2W) -.4293(6) .8150(7) .4984(3) .061(1) O(3W) .2537(7) 1.7707(7) .7135(3) .070(2) O(4W) .4053(7) 1.7951(7) .8329(3) .066(2) O(5W) .2103(7) 2.0133(8) .8566(3) .079(2) O(6W) .1554(8) 2.0371(8) .7263(3) .085(2) O(7W) 1.0312(10) .9841(10) -.0167(4) .131(3) H(11) -.6681(76) .8199(29) .5926(33) ? H(12) -.5561(70) .7195(64) .5604(24) ? H(21) -.3575(68) .7487(50) .4848(35) ? H(22) -.3812(77) .9009(33) .4998(37) ? H(31) .3422(52) 1.7130(53) .7145(38) ? H(32) .2848(74) 1.8598(27) .7245(36) ? H(41) .5163(16) 1.7989(65) .8382(34) ? H(42) .3695(69) 1.7058(28) .8392(39) ? H(52) .2910(54) 2.0378(73) .8274(30) ? H(51) .2544(68) 1.9515(66) .8867(27) ? H(61) .1047(72) 2.0030(79) .6892(18) ? H(62) .2401(61) 2.0940(67) .7168(31) ? H(2A) -.0609 .8134 .5122 ? H(3A) .1106 .8916 .5919 ? H(3B) -.0443 .9743 .5906 ? H(1A) .2226 .8933 .4746 ? H(1B) .1659 .7549 .4832 ? H(5A) -.1294 1.0131 .2807 ? H(6A) -.1735 1.0086 .1690 ? H(7A) -.0415 .8526 .1089 ? H(9A) .1640 .6617 .1026 ? H(10A) .3360 .5153 .1560 ? H(12A) .4675 .4400 .2614 ? H(13A) .5013 .4772 .3722 ? H(14A) .3464 .6339 .4217 ? H(18A) .4962 .8002 -.0330 ? H(19A) .5860 1.0100 -.0501 ? H(19B) .7276 .9225 -.0273 ? H(4A) .3420 .9876 .0090 ? H(4B) .2948 .8488 .0232 ? H(21A) .6116 .7839 .2274 ? H(22A) .6455 .8053 .3392 ? H(23A) .4845 .9621 .3928 ? H(25A) .2774 1.1480 .3855 ? H(26A) .1091 1.2736 .3265 ? H(28A) -.0059 1.3375 .2099 ? H(29A) .0074 1.3094 .1016 ? H(30A) .1693 1.1402 .0612 ? _cod_database_code 2003262