#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2203538.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_2203538 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Bao-Ling Yuan' 'Hua-Chun Lan' 'Yi-Ping Chen' 'Yan-Bo Li' _publ_section_title ; [NH~3~(CH~2~)~3~COOH]~2~[CuCl~4~] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m617 _journal_page_last m619 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac '(C4 H10 N O2)2 [Cu Cl4]' _chemical_formula_moiety '2C4 H10 N O2 1+, Cl4 Cu 2-' _chemical_formula_sum 'C8 H20 Cl4 Cu N2 O4' _chemical_formula_weight 413.60 _chemical_name_systematic ; bis(3-carboxypropanaminium) tetrachlorocopper(II) ; _symmetry_cell_setting monoclinic _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 91.476(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.196(2) _cell_length_b 7.2371(10) _cell_length_c 7.5015(10) _cell_measurement_reflns_used 50 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.46 _cell_measurement_theta_min 3.12 _cell_volume 824.7(2) _computing_cell_refinement CrystalClear _computing_data_collection 'CrystalClear (Rigaku, 2002)' _computing_data_reduction CrystalClear _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Siemens, 1994)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Rigaku Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating-anode generator' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0350 _diffrn_reflns_av_sigmaI/netI 0.0345 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5982 _diffrn_reflns_theta_full 27.46 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_min 3.12 _exptl_absorpt_coefficient_mu 1.980 _exptl_absorpt_correction_T_max 0.888 _exptl_absorpt_correction_T_min 0.691 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_process_details '(CrystalClear; Rigaku, 2002)' _exptl_crystal_colour 'metallic yellow' _exptl_crystal_density_diffrn 1.666 _exptl_crystal_density_method 'not measured' _exptl_crystal_description platelet _exptl_crystal_F_000 422 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.670 _refine_diff_density_min -0.490 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 88 _refine_ls_number_reflns 1884 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.966 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0448 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1258 _refine_ls_wR_factor_ref 0.1346 _reflns_number_gt 1646 _reflns_number_total 1884 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file br6145.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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' Cl Cl 0.1484 0.1585 '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_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cu 0.5000 0.0000 0.0000 0.0354(2) Uani d S 1 Cu Cl2 0.35112(5) -0.03350(12) -0.02975(12) 0.0481(2) Uani d . 1 Cl Cl1 0.48102(5) 0.21171(11) 0.22244(9) 0.0432(2) Uani d . 1 Cl N1 0.3625(2) -0.0214(4) 0.5049(5) 0.0502(7) Uani d . 1 N H1D 0.3939 0.0086 0.6024 0.075 Uiso calc R 1 H H1E 0.3845 0.0354 0.4108 0.075 Uiso calc R 1 H H1F 0.3647 -0.1432 0.4887 0.075 Uiso calc R 1 H O2 0.1003(2) -0.0334(6) 0.0742(5) 0.0997(14) Uani d . 1 O C2 0.2163(3) -0.0081(5) 0.3648(6) 0.0643(12) Uani d . 1 C H2A 0.2416 0.0526 0.2628 0.077 Uiso calc R 1 H H2B 0.2185 -0.1403 0.3440 0.077 Uiso calc R 1 H C1 0.2709(2) 0.0357(6) 0.5260(6) 0.0569(9) Uani d . 1 C H1A 0.2689 0.1677 0.5482 0.068 Uiso calc R 1 H H1B 0.2469 -0.0267 0.6283 0.068 Uiso calc R 1 H O1 -0.0116(2) 0.0714(7) 0.2266(5) 0.1128(15) Uani d . 1 O H1C -0.0375 0.0585 0.1301 0.169 Uiso calc R 1 H C4 0.0693(3) 0.0259(7) 0.2115(7) 0.0750(14) Uani d . 1 C C3 0.1235(3) 0.0483(8) 0.3767(7) 0.0858(16) Uani d . 1 C H3A 0.1219 0.1773 0.4118 0.103 Uiso calc R 1 H H3B 0.0968 -0.0229 0.4706 0.103 Uiso calc R 1 H 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 0.0463(3) 0.0338(3) 0.0262(3) -0.00043(19) 0.0014(2) -0.00618(17) Cl2 0.0459(5) 0.0524(5) 0.0459(5) -0.0014(3) 0.0016(3) -0.0022(3) Cl1 0.0664(5) 0.0345(4) 0.0287(4) 0.0051(3) 0.0002(3) -0.0068(3) N1 0.0476(15) 0.0518(18) 0.0507(17) -0.0015(11) -0.0061(13) -0.0021(12) O2 0.0533(16) 0.184(5) 0.061(2) 0.0107(18) -0.0052(15) -0.002(2) C2 0.055(2) 0.094(4) 0.044(2) 0.0061(19) -0.0024(17) -0.0035(18) C1 0.0491(18) 0.069(2) 0.052(2) 0.0034(16) -0.0031(15) -0.0082(18) O1 0.0588(19) 0.211(5) 0.068(2) 0.033(2) -0.0105(15) -0.020(3) C4 0.052(2) 0.117(4) 0.056(3) 0.004(2) 0.0038(18) 0.003(2) C3 0.057(2) 0.141(5) 0.059(3) 0.012(3) -0.0059(19) -0.011(3) 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 Cl2 . 2.2806(9) Yes Cu Cl2 3_655 2.2806(9) No Cu Cl1 . 2.2891(7) Yes Cu Cl1 3_655 2.2891(7) No Cu Cl1 4_565 2.9564(8) Yes Cu Cl1 2_645 2.9564(8) No N1 C1 . 1.464(5) No N1 H1D . 0.8900 No N1 H1E . 0.8900 No N1 H1F . 0.8900 No O2 C4 . 1.221(6) No C2 C3 . 1.472(6) No C2 C1 . 1.483(6) No C2 H2A . 0.9700 No C2 H2B . 0.9700 No C1 H1A . 0.9700 No C1 H1B . 0.9700 No O1 C4 . 1.280(5) No O1 H1C . 0.8200 No C4 C3 . 1.479(7) No C3 H3A . 0.9700 No C3 H3B . 0.9700 No 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 Cl2 Cu Cl2 . 3_655 180.000(6) No Cl2 Cu Cl1 . . 89.96(3) Yes Cl2 Cu Cl1 3_655 . 90.04(3) No Cl2 Cu Cl1 . 3_655 90.04(3) No Cl2 Cu Cl1 3_655 3_655 89.96(3) No Cl1 Cu Cl1 . 3_655 180.00(2) No Cl2 Cu Cl1 . 4_565 85.85(3) No Cl2 Cu Cl1 3_655 4_565 94.15(3) No Cl1 Cu Cl1 . 4_565 91.673(12) No Cl1 Cu Cl1 3_655 4_565 88.327(12) No Cl2 Cu Cl1 . 2_645 94.15(3) Yes Cl2 Cu Cl1 3_655 2_645 85.85(3) No Cl1 Cu Cl1 . 2_645 88.327(12) Yes Cl1 Cu Cl1 3_655 2_645 91.673(12) No Cl1 Cu Cl1 4_565 2_645 180.00(2) No C1 N1 H1D . . 109.5 No C1 N1 H1E . . 109.5 No H1D N1 H1E . . 109.5 No C1 N1 H1F . . 109.5 No H1D N1 H1F . . 109.5 No H1E N1 H1F . . 109.5 No C3 C2 C1 . . 114.1(4) No C3 C2 H2A . . 108.7 No C1 C2 H2A . . 108.7 No C3 C2 H2B . . 108.7 No C1 C2 H2B . . 108.7 No H2A C2 H2B . . 107.6 No N1 C1 C2 . . 111.4(3) No N1 C1 H1A . . 109.3 No C2 C1 H1A . . 109.3 No N1 C1 H1B . . 109.3 No C2 C1 H1B . . 109.3 No H1A C1 H1B . . 108.0 No C4 O1 H1C . . 109.5 No O2 C4 O1 . . 123.8(5) No O2 C4 C3 . . 121.8(4) No O1 C4 C3 . . 114.4(4) No C2 C3 C4 . . 115.6(4) No C2 C3 H3A . . 108.4 No C4 C3 H3A . . 108.4 No C2 C3 H3B . . 108.4 No C4 C3 H3B . . 108.4 No H3A C3 H3B . . 107.4 No loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1D Cl1 3_656 0.89 2.78 3.389(3) 126 N1 H1D Cl1 4_566 0.89 2.57 3.284(3) 138 N1 H1E Cl1 1 0.89 2.42 3.283(3) 162 N1 H1D Cl2 1_556 0.89 2.87 3.501(4) 129 N1 H1F Cl2 4_556 0.89 2.35 3.236(3) 172 O1 H1C O2 3 0.82 1.79 2.613(5) 177 _cod_database_code 2203538