#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003204.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_2003204 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 234 _journal_page_last 235 _publ_section_title ; The Polymeric Structure of Aquacadmium Bisnicotinate ; loop_ _publ_author_name 'William Clegg' 'Jonathan T. Cressey' 'Andrew McCamley' 'Brian P. Straughan' _chemical_formula_moiety '[Cd (C6 H4 N O2)2 (H2 O)]' _chemical_formula_sum 'C12 H10 Cd N2 O5' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_weight 374.62 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _symmetry_space_group_name_H-M 'P b c a' _cell_length_a 11.453(2) _cell_length_b 12.119(2) _cell_length_c 17.444(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2421.2(8) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 32 _cell_measurement_theta_min 10.92 _cell_measurement_theta_max 12.23 _exptl_absorpt_coefficient_mu 1.826 _cell_measurement_temperature 295(2) _exptl_crystal_description block _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_colour colourless _refine_ls_shift/esd_max -0.001 _refine_diff_density_max .372 _refine_diff_density_min -.364 _refine_ls_extinction_method 'SHELXL (Sheldrick, 1994)' _refine_ls_extinction_coef 0.00091(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0033 .0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060 'Cd' 'Cd' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -.8075 1.2 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cd 1 0.36188(2) 0.600424(15) 0.386553(10) 0.02182(10) O1 1 0.5341(2) 0.5126(2) 0.36372(13) 0.0393(5) O2 1 0.3926(2) 0.4133(2) 0.31187(14) 0.0404(5) N1 1 0.6522(2) 0.1916(2) 0.23220(13) 0.0263(5) C1 1 0.4958(3) 0.4266(2) 0.3305(2) 0.0289(6) C2 1 0.5857(2) 0.3391(2) 0.31315(15) 0.0245(6) C3 1 0.5715(2) 0.2666(2) 0.2525(2) 0.0247(6) H3 1 0.5026(2) 0.2700(2) 0.2244(2) 0.030 C4 1 0.7472(2) 0.1829(2) 0.2765(2) 0.0299(6) H4 1 0.8027(2) 0.1298(2) 0.2641(2) 0.036 C5 1 0.7668(2) 0.2484(2) 0.3396(2) 0.0302(6) H5 1 0.8326(2) 0.2380(2) 0.3700(2) 0.036 C6 1 0.6867(3) 0.3300(2) 0.3568(2) 0.0282(6) H6 1 0.7003(3) 0.3784(2) 0.3972(2) 0.034 O3 1 0.4822(2) 0.7108(2) 0.45393(13) 0.0405(5) O4 1 0.3163(2) 0.7998(2) 0.47115(13) 0.0385(5) N2 1 0.6616(2) 0.9129(2) 0.60310(13) 0.0245(5) C7 1 0.4217(2) 0.7849(2) 0.4850(2) 0.0265(6) C8 1 0.4825(2) 0.8584(2) 0.54206(14) 0.0227(6) C9 1 0.6016(2) 0.8478(2) 0.5546(2) 0.0238(6) H9 1 0.6419(2) 0.7930(2) 0.5282(2) 0.029 C10 1 0.6018(3) 0.9906(2) 0.6415(2) 0.0278(6) H10 1 0.6424(3) 1.0372(2) 0.6745(2) 0.033 C11 1 0.4838(3) 1.0040(2) 0.6342(2) 0.0288(6) H11 1 0.4449(3) 1.0568(2) 0.6633(2) 0.035 C12 1 0.4228(2) 0.9383(2) 0.5833(2) 0.0270(6) H12 1 0.3428(2) 0.9476(2) 0.5767(2) 0.032 O5 1 0.3413(2) 0.4781(2) 0.49228(15) 0.0394(6) H5A 1 0.3029(40) 0.4225(35) 0.4834(25) 0.063(14) H5B 1 0.3875(38) 0.4666(38) 0.5205(26) 0.065(15) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cd 0.01854(15) -0.00019(7) 0.00012(7) 0.02411(14) -0.00036(7) 0.02282(14) O1 0.0417(13) 0.0074(10) 0.0024(10) 0.0296(11) -0.0120(10) 0.0465(13) O2 0.0309(12) 0.0101(10) -0.0020(11) 0.0440(13) -0.0060(10) 0.0464(13) N1 0.0277(13) 0.0022(10) 0.0012(10) 0.0251(11) -0.0028(10) 0.0263(11) C1 0.035(2) 0.0072(13) 0.0069(12) 0.0304(14) 0.0025(11) 0.0215(13) C2 0.0279(15) -0.0009(12) 0.0035(12) 0.0218(12) 0.0021(10) 0.0239(14) C3 0.0231(14) 0.0031(11) 0.0003(12) 0.0252(13) 0.0017(11) 0.0258(13) C4 0.0246(15) 0.0087(12) 0.0009(13) 0.0340(14) -0.0033(12) 0.0311(14) C5 0.024(2) 0.0014(13) -0.0032(12) 0.0390(15) 0.0000(12) 0.0273(14) C6 0.031(2) -0.0043(12) 0.0008(12) 0.0305(14) -0.0023(12) 0.0231(13) O3 0.0338(12) -0.0003(10) -0.0037(10) 0.0407(11) -0.0231(10) 0.0470(13) O4 0.0247(11) -0.0052(10) -0.0085(10) 0.0468(12) -0.0085(10) 0.0439(12) N2 0.0216(13) -0.0013(10) -0.0025(10) 0.0254(11) -0.0019(9) 0.0265(12) C7 0.026(2) -0.0068(12) -0.0012(12) 0.0265(13) 0.0010(11) 0.0268(14) C8 0.0220(13) -0.0034(11) 0.0009(11) 0.0239(12) 0.0003(10) 0.0223(13) C9 0.0220(14) -0.0003(11) 0.0008(11) 0.0243(13) -0.0035(11) 0.0251(14) C10 0.031(2) -0.0001(12) -0.0028(12) 0.0272(14) -0.0057(12) 0.0254(14) C11 0.030(2) 0.0041(12) 0.0022(12) 0.0267(14) -0.0061(12) 0.0301(14) C12 0.0202(14) 0.0033(12) -0.0017(12) 0.0295(13) 0.0000(12) 0.0313(15) O5 0.0375(14) -0.0066(12) -0.0069(11) 0.0441(14) 0.0094(11) 0.0366(13)