#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003787.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_2003787 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1510 _journal_page_last 1512 _publ_section_title ; (Ammine)(aqua)[N-(2,6-dimethylphenyl)-N-(carboxymethyl)glycinato- N,O,O']copper(II) ; _chemical_formula_sum 'C12 H18 Cu N2 O5' _chemical_formula_weight 333.8 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 12.384(2) _cell_length_b 7.684(2) _cell_length_c 15.739(3) _cell_angle_alpha 90.0 _cell_angle_beta 111.65(3) _cell_angle_gamma 90.0 _cell_volume 1392.0(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.593 _exptl_crystal_density_meas 1.596 _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.5 _cell_measurement_theta_max 17.5 _exptl_absorpt_coefficient_mu 1.589 _cell_measurement_temperature 294 _exptl_crystal_description 'short prism' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_size_rad ? _exptl_crystal_colour 'deep blue' _chemical_compound_source ? _diffrn_measurement_device 'Stoe-Siemens AED 2' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.645 _exptl_absorpt_correction_T_max 0.731 _diffrn_reflns_number 7394 _reflns_number_total 6987 _reflns_number_observed 1380 _reflns_observed_criterion 'F>6.0\s(F)' _diffrn_reflns_av_R_equivalents 0.0683 _diffrn_reflns_theta_max 32.5 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 4 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% statistical _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0387 _refine_ls_wR_factor_obs 0.0459 _refine_ls_wR_factor_all 0.2601 _refine_ls_goodness_of_fit_obs 1.9165 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1380 _refine_ls_number_parameters 205 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme unit _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.35 _refine_diff_density_min -0.43 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTab IV pp 55, 99 & 149' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 0.0243(1) 0.1307(1) 0.1693(1) 0.031(1) N(1) 0.0361(5) -0.0698(7) 0.2639(3) 0.024(2) O(2) 0.1434(5) 0.2435(6) 0.2710(3) 0.038(2) C(1) -0.0331(6) -0.0641(9) 0.3222(4) 0.027(2) N(2) -0.0050(7) 0.3322(8) 0.0832(4) 0.037(3) O(1W) 0.1697(5) 0.0325(8) 0.1189(4) 0.046(3) O(3) -0.0926(5) -0.0155(7) 0.0826(3) 0.046(2) C(2) -0.0204(7) -0.2024(10) 0.3851(5) 0.038(3) C(6) -0.1111(6) 0.0718(10) 0.3166(4) 0.035(3) C(5) -0.1734(7) 0.0689(12) 0.3754(5) 0.046(3) C(3) -0.0900(8) -0.1951(12) 0.4400(5) 0.049(4) C(21) 0.0601(8) -0.3565(12) 0.4005(5) 0.053(4) C(4) -0.1644(7) -0.0621(13) 0.4357(5) 0.050(4) C(61) -0.1309(8) 0.2243(11) 0.2527(6) 0.053(4) C(8) 0.2051(6) 0.1342(12) 0.3293(4) 0.034(2) O(1) 0.2977(5) 0.1689(8) 0.3915(3) 0.054(2) O(4) -0.1225(5) -0.2963(7) 0.0504(3) 0.049(2) C(7) 0.1642(6) -0.0540(9) 0.3209(4) 0.031(3) C(10) -0.0778(7) -0.1765(11) 0.1040(5) 0.036(3) C(9) 0.0029(7) -0.2242(9) 0.2002(4) 0.032(3) H(2NA) -0.0227 0.4366 0.1006 0.068(31) H(2NB) 0.0663 0.3450 0.0813 0.076(34) H(2NC) -0.0521 0.3192 0.0243 0.070(30) H(1WA) 0.1560 0.0621 0.0638 0.075(34) H(1WB) 0.1929 -0.0723 0.1227 0.057(29) H(5A) -0.2252 0.1634 0.3727 0.046(23) H(3A) -0.0831 -0.2880 0.4825 0.061(26) H(21A) 0.0950 -0.3795 0.3563 0.046(22) H(21B) 0.0135 -0.4542 0.4036 0.085(34) H(21C) 0.1199 -0.3375 0.4593 0.086(33) H(4A) -0.2093 -0.0617 0.4741 0.032(19) H(61A) -0.1625 0.1831 0.1908 0.048(24) H(61B) -0.0663 0.2998 0.2602 0.054(28) H(61C) -0.1896 0.2872 0.2663 0.054(25) H(7A) 0.2076 -0.1218 0.2932 0.054(23) H(7B) 0.1788 -0.1001 0.3808 0.080 H(9A) -0.0348 -0.3092 0.2244 0.080 H(9B) 0.0722 -0.2758 0.1977 0.070(30) 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 Cu 0.037(1) -0.004(1) 0.006(1) 0.028(1) 0.003(1) 0.023(1) N(1) 0.029(3) 0.000(2) 0.013(2) 0.024(3) 0.004(2) 0.023(3) O(2) 0.051(3) -0.013(3) 0.009(2) 0.029(3) 0.001(2) 0.029(3) C(1) 0.022(3) -0.006(4) 0.006(3) 0.038(4) -0.005(3) 0.019(3) N(2) 0.049(5) 0.000(3) 0.013(3) 0.028(4) 0.009(3) 0.033(4) O(1W) 0.053(4) 0.018(3) 0.022(3) 0.047(4) 0.013(3) 0.041(3) O(3) 0.053(4) -0.013(3) -0.002(2) 0.045(4) 0.003(2) 0.025(3) C(2) 0.040(4) -0.010(4) 0.007(3) 0.043(5) 0.002(3) 0.026(4) C(6) 0.034(4) -0.003(4) 0.009(3) 0.042(5) -0.007(3) 0.027(4) C(5) 0.025(4) 0.003(4) 0.014(4) 0.068(6) -0.020(4) 0.044(4) C(3) 0.059(6) -0.021(5) 0.023(4) 0.064(6) 0.008(4) 0.030(4) C(21) 0.070(6) -0.010(6) 0.024(5) 0.044(5) 0.013(5) 0.047(5) C(4) 0.037(5) -0.014(5) 0.020(4) 0.088(7) -0.013(4) 0.032(4) C(61) 0.054(6) 0.023(5) 0.028(5) 0.047(5) 0.004(5) 0.063(6) C(8) 0.035(4) -0.011(5) 0.016(3) 0.041(4) -0.013(4) 0.029(3) O(1) 0.045(3) -0.026(3) -0.005(2) 0.062(4) 0.007(3) 0.038(3) O(4) 0.056(4) -0.024(3) 0.021(3) 0.051(3) -0.021(3) 0.041(3) C(7) 0.029(4) -0.001(3) 0.010(3) 0.032(4) 0.005(3) 0.031(4) C(10) 0.029(4) -0.012(4) 0.014(3) 0.055(6) -0.011(3) 0.028(4) C(9) 0.041(5) -0.006(4) 0.014(3) 0.029(4) -0.012(3) 0.028(4)