#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005686.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_2005686 loop_ _publ_author_name 'Chen, Z.-N.' 'Jun, Q.' 'Tang, W.-X.' 'Chen, J.' 'Zheng, P.-J.' _publ_section_title ; A \m-Oxamidato-Bridged Dinuclear Copper(II) Complex ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2752 _journal_page_last 2754 _journal_volume 52 _journal_year 1996 _chemical_formula_iupac '[Cu2 (C6 H12 N4 O2) (C8 H6 N2)2 (H2 O)2] (Cl O4)2' _chemical_formula_moiety 'C11 H14 Cu N4 O2 , Cl O4' _chemical_formula_sum 'C11 H14 Cl Cu N4 O6' _chemical_formula_weight 397.26 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 101.81(1) _cell_angle_beta 102.65(2) _cell_angle_gamma 112.03(1) _cell_formula_units_Z 2 _cell_length_a 6.936(2) _cell_length_b 9.747(3) _cell_length_c 12.057(1) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(1) _cell_measurement_theta_max 13.4 _cell_measurement_theta_min 10.2 _cell_volume 699.2(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SDP-Plus (Frenz, 1985)' _computing_structure_solution 'MULTAN11/84 (Main, Germain & Woolfson, 1984)' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2740 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0.4 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.795 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.78 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour blue-green _exptl_crystal_density_diffrn 1.892 _exptl_crystal_description block-shaped _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.21 _refine_diff_density_min 0.12 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.66 _refine_ls_hydrogen_treatment refiso _refine_ls_number_parameters 251 _refine_ls_number_reflns 2345 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.19 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1 _refine_ls_wR_factor_obs 0.028 _reflns_number_observed 2345 _reflns_number_total 2468 _reflns_observed_criterion >3\s(I) _[local]_cod_data_source_file sz1007.cif _[local]_cod_data_source_block sz1007a _[local]_cod_chemical_formula_sum_orig 'C11 H14 O6 N4 Cl Cu' _cod_database_code 2005686 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Cu -.14962(5) .10383(3) -.17221(2) 1.989(6) O1 .1176(4) .3298(3) -.1253(2) 4.76(6) N11 -.2035(3) .0290(2) -.3485(2) 2.09(4) N1 -.3559(3) .2187(2) -.1643(2) 2.48(4) C2 -.4344(4) .2054(3) -.0605(2) 3.07(6) C3 -.2584(4) .2092(3) .0410(2) 2.27(5) N4 -.1453(3) .1186(2) -.0107(2) 2.21(4) C5 -.0501(3) .0405(3) .0402(2) 1.94(5) O51 -.0317(3) .0236(2) .1436(1) 2.30(3) O103 .2834(6) .4552(3) .1229(3) 10.7(1) Cl .4084(1) .41754(7) .21281(6) 3.40(2) O101 .3973(3) .2678(2) .1740(2) 4.34(5) O102 .3451(6) .4395(4) .3150(3) 10.3(1) O104 .6141(5) .5105(4) .2425(3) 8.9(1) N14 -.2970(3) -.1115(2) -.5905(2) 2.72(5) C12 -.2476(4) -.1144(3) -.3890(2) 2.39(5) C13 -.2972(4) -.1843(3) -.5107(2) 2.67(6) C15 -.2475(4) .0379(3) -.5505(2) 2.24(5) C16 -.2038(3) .1106(3) -.4293(2) 2.01(5) C17 -.1623(4) .2643(3) -.3937(2) 2.64(6) C18 -.1655(4) .3410(3) -.4769(2) 3.21(6) C19 -.2023(5) .2702(3) -.5961(2) 3.40(6) C20 -.2423(4) .1220(3) -.6331(2) 3.07(6) H17 -.143(6) .310(4) -.314(3) 4.0 H12 -.244(6) -.171(4) -.334(3) 4.0 H31 -.306(6) .172(4) .102(3) 4.0 H20 -.263(6) .073(4) -.713(3) 4.0 HN12 -.290(6) .312(4) -.154(3) 4.0 HN11 -.450(6) .202(4) -.227(3) 4.0 H19 -.195(6) .326(4) -.648(3) 4.0 H21 -.545(6) .108(4) -.082(3) 4.0 H13 -.331(6) -.284(4) -.538(3) 4.0 H22 -.481(6) .287(4) -.037(3) 4.0 H18 -.153(6) .435(4) -.456(3) 4.0 HW11 .174(6) .370(4) -.058(3) 4.0 HW12 .195(6) .366(4) -.157(3) 4.0 H32 -.174(6) .303(4) .073(3) 4.0 loop_ _atom_site_aniso_label Cu O1 N11 N1 C2 C3 N4 C5 O51 O103 Cl1 O101 O102 O104 N14 C12 C13 C15 C16 C17 C18 C19 C20 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Cu N11 . 99.88(8) yes O1 Cu N4 . 94.75(9) yes N11 Cu N1 . 101.88(9) yes N11 Cu O51 2_555 90.03(8) yes N1 Cu O51 2_555 165.68(8) yes O1 Cu N1 . 87.010(10) yes O1 Cu O51 2_555 98.88(10) yes N11 Cu N4 . 164.89(9) yes N1 Cu N4 . 82.54(9) yes N4 Cu O51 2_555 83.96(8) yes 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 O1 . 2.139(2) yes Cu N4 . 1.916(2) yes Cu N11 . 2.001(2) yes Cu O51 2_555 2.098(2) yes Cu N1 . 2.128(2) yes