#------------------------------------------------------------------------------ #$Date: 2012-01-04 10:35:04 +0000 (Wed, 04 Jan 2012) $ #$Revision: 31985 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003657.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_2003657 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1297 _journal_page_last 1300 _publ_section_title ; Diamminebis(5,5-diphenylhydantoinato)\-zinc(II) Hemihydrate ; _chemical_formula_moiety 'C30 H28 N6 Zn,0.5(H2 O)' _chemical_formula_sum 'C30 H29 N6 O4.5 Zn' _chemical_formula_structural '[Zn(NH~3~)~2~(C~15~H~11~N~2~O~2~)~2~].1/2H~2~O' _chemical_formula_weight 610.96 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _symmetry_space_group_name_H-M 'P n m a' _cell_length_a 10.345(1) _cell_length_b 17.316(2) _cell_length_c 15.940(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2855.4(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 16 _cell_measurement_theta_max 21 _exptl_absorpt_coefficient_mu 0.909 _cell_measurement_temperature 293(2) _exptl_crystal_description 'prism' _exptl_crystal_size_max 0.62 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.17 _exptl_crystal_colour 'colorless' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3938 _reflns_number_total 3214 _reflns_number_observed 2458 _reflns_observed_criterion '>2sigma(I)' _diffrn_reflns_av_R_equivalents 'no equivalents except standards' _diffrn_reflns_theta_max 26.96 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0423 _refine_ls_wR_factor_obs 0.1199 _refine_ls_wR_factor_all 0.1373 _refine_ls_goodness_of_fit_obs 1.092 _refine_ls_goodness_of_fit_all 1.092 _refine_ls_number_reflns 3214 _refine_ls_number_parameters 202 _refine_ls_hydrogen_treatment 'see Experimental' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0905P)^2^ + 0.4658P] where P = (F~o~^2^ + 2F~o~^2^)/3 ; _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.833 _refine_diff_density_min -0.588 _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 'Zn' 'Zn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2839 1.4 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 Zn 1 0.48397(4) 0.7500 0.67046(2) 0.0322(2) N1 1 0.6263(2) 0.54062(12) 0.57262(14) 0.0435(5) H1 1 0.6228 0.50217 0.53854 0.052 C2 1 0.5351(2) 0.59686(14) 0.5769(2) 0.0376(5) O2 1 0.4374(2) 0.60052(11) 0.53269(12) 0.0504(5) N3 1 0.5688(2) 0.65029(11) 0.63819(13) 0.0362(4) C4 1 0.6790(2) 0.62708(13) 0.67563(14) 0.0374(5) O4 1 0.7333(2) 0.65891(11) 0.73411(12) 0.0496(5) C5 1 0.7299(2) 0.55281(13) 0.6320(2) 0.0391(5) C51 1 0.8569(2) 0.57523(14) 0.5865(2) 0.0445(6) C52 1 0.9784(3) 0.5513(2) 0.6119(2) 0.0578(7) H52 1 0.9864 0.5182 0.6576 0.069 C53 1 1.0875(3) 0.5760(2) 0.5704(3) 0.0748(10) H53 1 1.1683 0.5599 0.5890 0.090 C54 1 1.0790(4) 0.6233(2) 0.5032(3) 0.0759(11) H54 1 1.1531 0.6395 0.4753 0.091 C55 1 0.9613(4) 0.6464(3) 0.4775(3) 0.0847(12) H55 1 0.9548 0.6787 0.4312 0.102 C56 1 0.8495(4) 0.6233(2) 0.5183(2) 0.0680(9) H56 1 0.7694 0.6403 0.4993 0.082 C61 1 0.7460(3) 0.48645(15) 0.6937(2) 0.0459(6) C62 1 0.8150(3) 0.4951(2) 0.7679(2) 0.0618(8) H62 1 0.8489 0.5432 0.7818 0.074 C63 1 0.8340(5) 0.4336(2) 0.8214(2) 0.0804(11) H63 1 0.8813 0.4403 0.8704 0.097 C64 1 0.7839(7) 0.3634(3) 0.8027(3) 0.123(2) H64 1 0.7987 0.3214 0.8379 0.148 C65 1 0.7106(8) 0.3549(2) 0.7308(4) 0.145(3) H65 1 0.6736 0.3072 0.7189 0.174 C66 1 0.6914(5) 0.4156(2) 0.6763(2) 0.0842(13) H66 1 0.6419 0.4089 0.6281 0.101 N7 1 0.4731(3) 0.7500 0.7963(2) 0.0405(6) H7A 1 0.3906 0.7500 0.8120 0.049 H7B 1 0.5119 0.7081 0.8164 0.049 N8 1 0.3077(3) 0.7500 0.6181(2) 0.0439(7) H8A 1 0.2479 0.7500 0.6582 0.053 H8B 1 0.2984 0.7080 0.5864 0.053 OW1 0.25 0.494(3) 0.7500 0.436(2) 0.105(12) OW2 0.25 0.420(3) 0.7500 0.435(2) 0.116(14) 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 Zn 0.0338(2) 0.000 -0.00004(14) 0.0266(2) 0.000 0.0362(2) N1 0.0426(11) 0.0051(8) -0.0089(9) 0.0347(10) -0.0189(9) 0.0531(11) C2 0.0389(12) -0.0013(9) -0.0012(10) 0.0316(11) -0.0080(10) 0.0423(12) O2 0.0467(10) 0.0061(9) -0.0148(8) 0.0493(10) -0.0164(8) 0.0551(11) N3 0.0354(9) 0.0018(8) -0.0024(8) 0.0312(9) -0.0103(8) 0.0420(10) C4 0.0364(12) 0.0006(9) -0.0005(10) 0.0299(11) -0.0096(9) 0.0460(13) O4 0.0476(10) 0.0040(8) -0.0137(9) 0.0410(10) -0.0202(8) 0.0602(11) C5 0.0381(12) 0.0043(9) -0.0052(10) 0.0316(11) -0.0134(10) 0.0476(13) C51 0.0416(13) 0.0022(10) 0.0010(11) 0.0343(12) -0.0175(11) 0.0575(15) C52 0.0451(15) 0.0042(13) -0.0025(13) 0.059(2) -0.009(2) 0.070(2) C53 0.042(2) -0.001(2) 0.003(2) 0.086(2) -0.034(2) 0.097(3) C54 0.062(2) -0.020(2) 0.022(2) 0.076(2) -0.030(2) 0.090(3) C55 0.082(3) -0.010(2) 0.023(2) 0.077(3) 0.013(2) 0.096(3) C56 0.061(2) 0.005(2) 0.006(2) 0.065(2) 0.007(2) 0.077(2) C61 0.0495(14) 0.0058(11) 0.0003(12) 0.0354(13) -0.0091(11) 0.0529(13) C62 0.074(2) 0.003(2) -0.013(2) 0.051(2) -0.0063(13) 0.060(2) C63 0.109(3) 0.010(2) -0.015(2) 0.068(2) 0.008(2) 0.064(2) C64 0.219(7) -0.002(3) -0.036(4) 0.053(2) 0.021(2) 0.098(3) C65 0.264(8) -0.033(3) -0.062(5) 0.044(2) 0.013(2) 0.127(4) C66 0.129(4) -0.010(2) -0.034(2) 0.038(2) -0.0008(15) 0.085(3) N7 0.039(2) 0.000 0.0019(12) 0.044(2) 0.000 0.0387(15) N8 0.0370(15) 0.000 -0.0055(13) 0.049(2) 0.000 0.046(2) OW1 0.192(33) 0.000 0.045(20) 0.060(11) 0.000 0.061(16) OW2 0.209(37) 0.000 -0.051(22) 0.084(14) 0.000 0.053(14) _cod_database_code 2003657