#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006100.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, Wei' 'Lim, Meng-chay' _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 .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 .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_enum 1527 2010-12-29 10:47:43Z saulius 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 .0234(3) .0223(3) .0182(3) -.0055(3) .0075(2) .0005(3) O1 .039(2) .034(2) .042(2) -.0129(14) .0085(13) -.0008(13) O2 .0367(14) .0271(13) .0191(12) -.0058(12) .0080(10) -.0018(11) O3 .0388(15) .046(2) .0211(13) -.0078(13) .0059(12) -.0040(12) N1 .029(2) .025(2) .0207(14) -.0036(13) .0104(13) -.0015(13) N2 .038(2) .039(2) .041(2) -.005(2) .001(2) .007(2) C1 .030(2) .037(2) .034(2) -.004(2) .017(2) .006(2) C2 .026(2) .030(2) .039(2) -.009(2) .011(2) .001(2) C3 .027(2) .031(2) .031(2) -.001(2) .010(2) -.005(2) C4 .038(2) .024(2) .030(2) -.004(2) .011(2) .006(2) C5 .041(2) .035(2) .024(2) -.004(2) .008(2) .008(2) C6 .026(2) .029(2) .024(2) .005(2) .0084(14) -.005(2) OW1 .045(3) .025(2) .063(3) .000 .020(2) .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_disorder_group _atom_site_type_symbol Cu .2500 .2500 .0000 .0217(2) Uani d S 1 . Cu O1 .3660(2) -.0466(5) .0178(2) .0410(7) Uani d . 1 . O O2 .1799(2) .1544(5) -.1192(2) .0289(6) Uani d . 1 . O O3 .1120(2) .1671(5) -.2623(2) .0375(7) Uani d . 1 . O N1 .3060(2) .4758(6) -.0438(2) .0248(7) Uani d . 1 . N N2 .4835(2) .0068(8) .1323(2) .0446(9) Uani d . 1 . N C1 .3707(2) .3750(8) -.0625(3) .0323(9) Uani d . 1 . C C2 .4400(2) .2966(7) .0206(3) .0327(9) Uani d . 1 . C C3 .4265(2) .0707(7) .0574(2) .0303(8) Uani d . 1 . C C4 .2487(2) .6089(7) -.1199(2) .0316(9) Uani d . 1 . C C5 .2071(3) .4616(8) -.2008(2) .0347(9) Uani d . 1 . C C6 .1632(2) .2466(7) -.1931(2) .0267(7) Uani d . 1 . C OW1 .0000 -.1278(8) -.2500 .0450(10) Uani d S 1 . O HN1 .325(3) .564(9) -.003(3) .050 Uiso d . 1 . H HN2A .482(3) -.120(10) .157(3) .050 Uiso d . 1 . H HN2B .523(3) .092(9) .159(3) .050 Uiso d . 1 . H H1A .388(3) .486(9) -.094(3) .050 Uiso d . 1 . H H1B .350(3) .247(8) -.103(3) .050 Uiso d . 1 . H H2A .455(3) .407(9) .068(3) .050 Uiso d . 1 . H H2B .491(3) .287(8) .013(3) .050 Uiso d . 1 . H H4A .208(3) .670(9) -.101(3) .050 Uiso d . 1 . H H4B .274(3) .726(8) -.134(3) .050 Uiso d . 1 . H H5A .242(3) .406(9) -.224(3) .050 Uiso d . 1 . H H5B .174(3) .546(9) -.237(3) .050 Uiso d . 1 . H H .031(3) -.043(9) -.249(3) .050 Uiso d . 1 . H 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 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