#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006100.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2006100 loop_ _publ_author_name 'Chen, W.' 'Lim, M.-C.' _publ_section_title ; Two Isomeric Bis(n-propionamidoalaninato)copper(II) Hydrate Complexes, [Cu(C~6~H~11~N~2~O~3~)~2~].H~2~O ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 539 _journal_page_last 543 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac '[Cu(C~6~H~11~N~2~O~3~)~2~] , H~2~O' _chemical_formula_moiety 'Cu (C~6~H~11~N~2~O~3~)~2~ H~2~O' _chemical_formula_sum 'C12 H24 Cu N4 O7' _chemical_formula_weight 399.89 _chemical_name_systematic ; Bis(N-propionamido-\b-alaninatocopper(II) hydrate ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 114.78(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.520(2) _cell_length_b 5.7602(7) _cell_length_c 16.788(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 8 _cell_measurement_theta_min 6 _cell_volume 1626.0(4) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1988)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976) in SHELXTL/PC (Sheldrick,1990b)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)' _diffrn_ambient_temperature 300(2) _diffrn_measurement_device CAD-4 _diffrn_measurement_method '\w-2\q scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0486 _diffrn_reflns_av_sigmaI/netI 0.0591 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 2836 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 2.42 _diffrn_standards_decay_% none _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.387 _exptl_absorpt_correction_T_max 0.9993 _exptl_absorpt_correction_T_min 0.8393 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968)' _exptl_crystal_colour Blue _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 836 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.308 _refine_diff_density_min -0.305 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 0.756 _refine_ls_goodness_of_fit_obs 0.732 _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_reflns 1420 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.756 _refine_ls_restrained_S_obs 0.732 _refine_ls_R_factor_all 0.0542 _refine_ls_R_factor_obs 0.0339 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.1054 _refine_ls_wR_factor_obs 0.0882 _reflns_number_observed 1091 _reflns_number_total 1420 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file de1046.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2006100 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu 0.0234(3) 0.0223(3) 0.0182(3) -0.0055(3) 0.0075(2) 0.0005(3) O1 0.039(2) 0.034(2) 0.042(2) -0.0129(14) 0.0085(13) -0.0008(13) O2 0.0367(14) 0.0271(13) 0.0191(12) -0.0058(12) 0.0080(10) -0.0018(11) O3 0.0388(15) 0.046(2) 0.0211(13) -0.0078(13) 0.0059(12) -0.0040(12) N1 0.029(2) 0.025(2) 0.0207(14) -0.0036(13) 0.0104(13) -0.0015(13) N2 0.038(2) 0.039(2) 0.041(2) -0.005(2) 0.001(2) 0.007(2) C1 0.030(2) 0.037(2) 0.034(2) -0.004(2) 0.017(2) 0.006(2) C2 0.026(2) 0.030(2) 0.039(2) -0.009(2) 0.011(2) 0.001(2) C3 0.027(2) 0.031(2) 0.031(2) -0.001(2) 0.010(2) -0.005(2) C4 0.038(2) 0.024(2) 0.030(2) -0.004(2) 0.011(2) 0.006(2) C5 0.041(2) 0.035(2) 0.024(2) -0.004(2) 0.008(2) 0.008(2) C6 0.026(2) 0.029(2) 0.024(2) 0.005(2) 0.0084(14) -0.005(2) OW1 0.045(3) 0.025(2) 0.063(3) 0.000 0.020(2) 0.000 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cu 0.2500 0.2500 0.0000 0.0217(2) Uani d S 1 Cu O1 0.3660(2) -0.0466(5) 0.0178(2) 0.0410(7) Uani d . 1 O O2 0.1799(2) 0.1544(5) -0.1192(2) 0.0289(6) Uani d . 1 O O3 0.1120(2) 0.1671(5) -0.2623(2) 0.0375(7) Uani d . 1 O N1 0.3060(2) 0.4758(6) -0.0438(2) 0.0248(7) Uani d . 1 N N2 0.4835(2) 0.0068(8) 0.1323(2) 0.0446(9) Uani d . 1 N C1 0.3707(2) 0.3750(8) -0.0625(3) 0.0323(9) Uani d . 1 C C2 0.4400(2) 0.2966(7) 0.0206(3) 0.0327(9) Uani d . 1 C C3 0.4265(2) 0.0707(7) 0.0574(2) 0.0303(8) Uani d . 1 C C4 0.2487(2) 0.6089(7) -0.1199(2) 0.0316(9) Uani d . 1 C C5 0.2071(3) 0.4616(8) -0.2008(2) 0.0347(9) Uani d . 1 C C6 0.1632(2) 0.2466(7) -0.1931(2) 0.0267(7) Uani d . 1 C OW1 0.0000 -0.1278(8) -0.2500 0.0450(10) Uani d S 1 O HN1 0.325(3) 0.564(9) -0.003(3) 0.050 Uiso d . 1 H HN2A 0.482(3) -0.120(10) 0.157(3) 0.050 Uiso d . 1 H HN2B 0.523(3) 0.092(9) 0.159(3) 0.050 Uiso d . 1 H H1A 0.388(3) 0.486(9) -0.094(3) 0.050 Uiso d . 1 H H1B 0.350(3) 0.247(8) -0.103(3) 0.050 Uiso d . 1 H H2A 0.455(3) 0.407(9) 0.068(3) 0.050 Uiso d . 1 H H2B 0.491(3) 0.287(8) 0.013(3) 0.050 Uiso d . 1 H H4A 0.208(3) 0.670(9) -0.101(3) 0.050 Uiso d . 1 H H4B 0.274(3) 0.726(8) -0.134(3) 0.050 Uiso d . 1 H H5A 0.242(3) 0.406(9) -0.224(3) 0.050 Uiso d . 1 H H5B 0.174(3) 0.546(9) -0.237(3) 0.050 Uiso d . 1 H H 0.031(3) -0.043(9) -0.249(3) 0.050 Uiso d . 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Cu O2 7 . 180.0 y O2 Cu N1 7 7 91.78(11) y O2 Cu N1 . 7 88.22(11) y O2 Cu N1 7 . 88.22(11) y O2 Cu N1 . . 91.78(11) y N1 Cu N1 7 . 180.0 y C6 O2 Cu . . 132.2(2) y C1 N1 C4 . . 111.7(3) y C1 N1 Cu . . 114.6(3) y C4 N1 Cu . . 111.1(2) y N1 C1 C2 . . 111.8(3) y C3 C2 C1 . . 114.4(3) y O1 C3 N2 . . 123.1(4) y O1 C3 C2 . . 121.4(3) y N2 C3 C2 . . 115.5(4) y N1 C4 C5 . . 113.2(3) y C6 C5 C4 . . 118.2(3) y O3 C6 O2 . . 122.8(4) y O3 C6 C5 . . 116.7(3) y O2 C6 C5 . . 120.5(3) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu O2 7 1.954(2) y Cu O2 . 1.954(2) y Cu N1 7 1.987(3) y Cu N1 . 1.987(3) y O1 C3 . 1.237(4) y O2 C6 . 1.263(4) y O3 C6 . 1.239(4) y N1 C1 . 1.478(5) y N1 C4 . 1.487(5) y N2 C3 . 1.311(5) y C1 C2 . 1.515(5) y C2 C3 . 1.505(5) y C4 C5 . 1.510(5) y C5 C6 . 1.516(6) y