#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003205.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_2003205 _journal_name_full 'Acta Crystallographica' _journal_volume C51 _journal_year 1995 _journal_page_first 222 _journal_page_last 224 _publ_section_title ; A Zinc(II) Complex of Creatinine ; loop_ _publ_author_name 'Nobuo Okabe' 'Yoshiko Kohyama' 'Kazuyuki Ikeda' _chemical_formula_sum 'C8 H14 Cl2 N6 O2 Zn' _chemical_formula_weight 362.52 _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.184(5) _cell_length_b 12.363(4) _cell_length_c 7.101(2) _cell_angle_alpha 94.93(3) _cell_angle_beta 94.00(4) _cell_angle_gamma 77.34(4) _cell_volume 697.5(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.726 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.3 _cell_measurement_theta_max 19.0 _exptl_absorpt_coefficient_mu 2.195 _cell_measurement_temperature 296 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colorless' loop_ _publ_author_name 'Nobuo Okabe' 'Kazuyuki Ikeda' 'Yoshiko Kohyama' 'Yoh Sasaki' _chemical_formula_moiety 'C8 H14 Cd1 Cl2 N6 O2' _chemical_formula_sum 'C8 H14 Cd1 Cl2 N6 O2' _chemical_formula_weight 409.55 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.568(2) _cell_length_b 12.697(2) _cell_length_c 7.1759(6) _cell_angle_alpha 101.30(1) _cell_angle_beta 107.17(1) _cell_angle_gamma 73.30(1) _cell_volume 709.2(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.918 _exptl_crystal_density_meas 1.909(8) _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.45 _cell_measurement_theta_max 24.85 _exptl_absorpt_coefficient_mu 1.921 _cell_measurement_temperature 296 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour 'colorless' loop_ _publ_author_name 'Penny A. Chaloner' 'Shaliza Z. Dewa' 'Peter B. Hitchcock' _chemical_formula_moiety '[Pd2 Cl4 (C12 H27 P1)2 ]' _chemical_formula_sum 'C24 H54 Cl4 P2 Pd2' _chemical_formula_weight 762.3 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' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_length_a 21.728(9) _cell_length_b 12.624(6) _cell_length_c 13.838(7) _cell_angle_alpha 90.0 _cell_angle_beta 113.80(4) _cell_angle_gamma 90.0 _cell_volume 3473 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.46 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7 _cell_measurement_theta_max 10 _exptl_absorpt_coefficient_mu 1.44 _cell_measurement_temperature 293 _exptl_crystal_description 'block' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour 'orange' loop_ _publ_author_name 'B. Satish Goud' 'Kaliyamoorthy Panneerselvam' 'David E. Zacharias' 'Gautam R. Desiraju' _chemical_formula_sum 'C17 H13 N O4' _chemical_formula_weight 295.28 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.1610(10) _cell_length_b 8.2220(10) _cell_length_c 23.113(2) _cell_angle_alpha 93.46(2) _cell_angle_beta 96.88(2) _cell_angle_gamma 113.43(2) _cell_volume 1402.8(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 0.101 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_colour yellow _refine_ls_shift/esd_max -0.477 _refine_diff_density_max 0.150 _refine_diff_density_min -0.249 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 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 C1A 1 -0.1246(2) 0.6071(3) -0.18484(8) 0.0428(4) C2A 1 -0.1726(3) 0.4342(3) -0.20835(8) 0.0490(5) C3A 1 -0.1143(3) 0.3257(3) -0.17585(9) 0.0478(4) C4A 1 -0.0081(2) 0.3902(3) -0.12047(8) 0.0422(4) C5A 1 0.0399(3) 0.5681(3) -0.09862(8) 0.0452(4) C6A 1 -0.0175(3) 0.6783(3) -0.13061(8) 0.0454(4) C7A 1 0.0484(3) 0.2678(3) -0.08903(8) 0.0442(4) C8A 1 0.1578(2) 0.3002(3) -0.03776(8) 0.0421(4) C9A 1 0.2212(3) 0.1710(3) -0.00981(8) 0.0438(4) C10A 1 0.3398(2) 0.2757(2) 0.04380(8) 0.0402(4) C11A 1 0.4428(3) 0.2374(3) 0.08990(8) 0.0440(4) C12A 1 0.5384(3) 0.3739(3) 0.13482(8) 0.0472(4) C13A 1 0.5374(3) 0.5434(3) 0.13519(8) 0.0460(4) C14A 1 0.4370(3) 0.5810(3) 0.08861(8) 0.0453(4) C15A 1 0.3412(2) 0.4444(3) 0.04496(7) 0.0399(4) C16A 1 0.4500(4) 0.0581(3) 0.09021(12) 0.0620(6) C17A 1 0.6420(4) 0.6862(4) 0.18535(11) 0.0637(6) N1A 1 -0.1931(2) 0.7212(3) -0.21728(7) 0.0516(4) O1A 1 -0.1571(3) 0.8723(2) -0.19518(7) 0.0676(4) O2A 1 -0.2876(3) 0.6565(3) -0.26524(7) 0.0783(5) O3A 1 0.2342(2) 0.4627(2) -0.00340(5) 0.0448(3) O4A 1 0.1822(2) 0.0182(2) -0.02998(7) 0.0615(4) H2A 1 -0.2405(32) 0.3951(32) -0.2473(10) 0.060(6) H3A 1 -0.1433(34) 0.2051(36) -0.1927(11) 0.067(7) H5A 1 0.1092(30) 0.6128(29) -0.0612(10) 0.050(6) H6A 1 0.0124(33) 0.7996(35) -0.1146(10) 0.064(7) H7A 1 0.0103(29) 0.1454(31) -0.1077(9) 0.051(6) H12A 1 0.6085(27) 0.3464(26) 0.1666(8) 0.041(5) H14A 1 0.4348(29) 0.6992(31) 0.0880(9) 0.051(6) H161A 1 0.5137(43) 0.0457(41) 0.1260(14) 0.096(10) H162A 1 0.3320(56) -0.0443(51) 0.0726(16) 0.119(12) H163A 1 0.4956(71) 0.0033(66) 0.0580(21) 0.176(19) H171A 1 0.6727(48) 0.7952(52) 0.1710(15) 0.112(12) H172A 1 0.5845(51) 0.6675(51) 0.2195(17) 0.125(13) H173A 1 0.7680(58) 0.6977(52) 0.1991(16) 0.129(13) C1B 1 0.6165(3) 0.9938(3) 0.31312(8) 0.0434(4) C2B 1 0.4717(3) 1.0309(3) 0.29125(8) 0.0473(4) C3B 1 0.3303(3) 0.9921(3) 0.32235(8) 0.0470(4) C4B 1 0.3318(3) 0.9181(2) 0.37540(8) 0.0433(4) C5B 1 0.4803(3) 0.8804(3) 0.39568(9) 0.0484(5) C6B 1 0.6217(3) 0.9174(3) 0.36470(9) 0.0478(5) C7B 1 0.1792(3) 0.8865(3) 0.40664(8) 0.0459(4) C8B 1 0.1483(3) 0.8220(3) 0.45776(8) 0.0441(4) C9B 1 -0.0191(3) 0.7845(3) 0.48448(8) 0.0444(4) C10B 1 0.0117(2) 0.7074(2) 0.53795(8) 0.0410(4) C11B 1 -0.0930(3) 0.6403(3) 0.58150(8) 0.0450(4) C12B 1 -0.0169(3) 0.5748(3) 0.62624(9) 0.0488(4) C13B 1 0.1535(3) 0.5705(3) 0.62777(8) 0.0485(5) C14B 1 0.2550(3) 0.6364(3) 0.58373(8) 0.0471(4) C15B 1 0.1801(3) 0.7036(2) 0.54015(8) 0.0424(4) C16B 1 -0.2793(3) 0.6343(4) 0.57922(12) 0.0597(6) C17B 1 0.2243(4) 0.4922(4) 0.67680(12) 0.0648(7) N1B 1 0.7724(2) 1.0423(2) 0.28230(7) 0.0521(4) O1B 1 0.8930(2) 0.9957(3) 0.29931(8) 0.0721(5) O2B 1 0.7767(3) 1.1294(3) 0.24088(8) 0.0727(5) O3B 1 0.2651(2) 0.7714(2) 0.49296(6) 0.0475(3) O4B 1 -0.1491(2) 0.8119(2) 0.46372(6) 0.0579(4) H2B 1 0.4790(32) 1.0937(32) 0.2555(10) 0.062(6) H3B 1 0.2287(29) 1.0171(28) 0.3072(9) 0.046(5) H5B 1 0.4836(34) 0.8301(35) 0.4325(11) 0.072(7) H6B 1 0.7180(34) 0.8934(33) 0.3765(10) 0.062(7) H7B 1 0.0862(29) 0.9151(28) 0.3885(9) 0.047(5) H12B 1 -0.0837(29) 0.5306(29) 0.6554(9) 0.047(6) H14B 1 0.3720(34) 0.6352(32) 0.5839(10) 0.061(7) H161B 1 -0.2947(45) 0.7234(49) 0.5575(14) 0.105(11) H162B 1 -0.3740(62) 0.5287(64) 0.5544(19) 0.147(15) H163B 1 -0.3255(46) 0.6112(46) 0.6126(15) 0.105(11) H171B 1 0.2029(71) 0.5079(70) 0.7142(22) 0.179(21) H172B 1 0.1768(55) 0.3731(59) 0.6687(17) 0.129(14) H173B 1 0.3444(54) 0.5303(48) 0.6798(15) 0.108(12) 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 C1A 0.0427(9) 0.0220(8) 0.0071(7) 0.0482(10) 0.0122(8) 0.0418(9) C2A 0.0524(11) 0.0230(9) -0.0025(8) 0.0536(12) 0.0032(8) 0.0394(9) C3A 0.0507(11) 0.0212(9) -0.0011(8) 0.0467(11) 0.0019(9) 0.0445(10) C4A 0.0389(9) 0.0174(8) 0.0031(7) 0.0458(10) 0.0076(8) 0.0415(9) C5A 0.0434(10) 0.0187(8) -0.0015(8) 0.0483(11) 0.0029(8) 0.0414(9) C6A 0.0473(10) 0.0190(9) 0.0041(8) 0.0445(10) 0.0059(8) 0.0437(9) C7A 0.0433(10) 0.0184(8) 0.0009(8) 0.0437(10) 0.0043(8) 0.0446(9) C8A 0.0426(9) 0.0189(8) 0.0040(7) 0.0414(10) 0.0054(8) 0.0432(9) C9A 0.0444(10) 0.0199(8) 0.0054(8) 0.0430(10) 0.0064(8) 0.0456(9) C10A 0.0405(9) 0.0186(8) 0.0093(7) 0.0425(10) 0.0094(8) 0.0407(9) C11A 0.0437(10) 0.0237(8) 0.0090(8) 0.0494(11) 0.0136(8) 0.0451(9) C12A 0.0459(10) 0.0257(9) 0.0037(8) 0.0595(12) 0.0112(9) 0.0400(9) C13A 0.0447(10) 0.0209(9) 0.0049(7) 0.0536(11) 0.0045(8) 0.0399(9) C14A 0.0486(10) 0.0203(9) 0.0046(8) 0.0427(10) 0.0054(8) 0.0456(10) C15A 0.0420(9) 0.0212(8) 0.0058(7) 0.0449(10) 0.0096(7) 0.0367(8) C16A 0.074(2) 0.0371(13) -0.0029(12) 0.0555(13) 0.0133(11) 0.0635(14) C17A 0.067(2) 0.0259(13) -0.0053(11) 0.069(2) -0.0041(11) 0.0474(12) N1A 0.0549(10) 0.0298(9) 0.0067(7) 0.0585(11) 0.0164(8) 0.0486(9) O1A 0.0897(12) 0.0455(9) 0.0086(9) 0.0605(10) 0.0157(8) 0.0669(10) O2A 0.0967(13) 0.0464(11) -0.0180(9) 0.0805(12) 0.0130(9) 0.0600(9) O3A 0.0504(7) 0.0238(6) -0.0022(5) 0.0441(7) 0.0065(6) 0.0420(6) O4A 0.0727(10) 0.0280(8) -0.0073(8) 0.0460(8) -0.0016(7) 0.0633(9) C1B 0.0485(10) 0.0182(8) 0.0003(7) 0.0395(9) -0.0010(7) 0.0399(9) C2B 0.0553(11) 0.0234(9) -0.0013(8) 0.0477(11) 0.0069(8) 0.0390(9) C3B 0.0488(11) 0.0251(9) -0.0015(8) 0.0505(11) 0.0082(8) 0.0441(9) C4B 0.0496(10) 0.0185(8) -0.0018(7) 0.0364(9) 0.0030(7) 0.0422(9) C5B 0.0553(11) 0.0273(9) 0.0002(8) 0.0493(11) 0.0100(8) 0.0448(10) C6B 0.0517(11) 0.0276(9) -0.0018(8) 0.0482(11) 0.0064(8) 0.0480(10) C7B 0.0482(10) 0.0216(9) -0.0004(8) 0.0428(10) 0.0049(8) 0.0474(10) C8B 0.0473(10) 0.0206(8) -0.0036(7) 0.0415(10) 0.0005(8) 0.0424(9) C9B 0.0489(10) 0.0226(8) -0.0024(8) 0.0416(10) 0.0013(8) 0.0436(9) C10B 0.0453(10) 0.0182(8) -0.0033(7) 0.0347(9) -0.0001(7) 0.0415(9) C11B 0.0493(10) 0.0201(8) 0.0023(8) 0.0391(9) -0.0003(8) 0.0465(10) C12B 0.0577(12) 0.0212(9) 0.0049(9) 0.0436(10) 0.0049(8) 0.0446(10) C13B 0.0551(11) 0.0186(9) -0.0065(8) 0.0402(10) 0.0024(8) 0.0452(10) C14B 0.0465(11) 0.0225(9) -0.0047(8) 0.0468(11) 0.0014(8) 0.0475(10) C15B 0.0451(10) 0.0177(8) -0.0013(7) 0.0388(9) -0.0010(7) 0.0410(9) C16B 0.0555(13) 0.0315(12) 0.0132(11) 0.065(2) 0.0149(13) 0.0667(14) C17B 0.071(2) 0.0300(13) -0.0095(12) 0.063(2) 0.0145(12) 0.0587(14) N1B 0.0561(10) 0.0220(8) 0.0060(7) 0.0512(10) 0.0018(8) 0.0481(9) O1B 0.0596(10) 0.0432(10) 0.0132(8) 0.0944(13) 0.0171(10) 0.0754(11) O2B 0.0803(12) 0.0385(10) 0.0274(9) 0.0821(12) 0.0287(9) 0.0678(10) O3B 0.0462(7) 0.0250(6) 0.0028(5) 0.0550(8) 0.0086(6) 0.0447(7) O4B 0.0577(9) 0.0380(8) 0.0007(7) 0.0690(10) 0.0154(7) 0.0574(8)