#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008966.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_2008966 loop_ _publ_author_name 'G\"okauga\,c, G.' 'Tatar, L.' 'Kisak\"urek, D.' '\"Ulk\"u, D.' _publ_section_title ; Diamminebis(2,4,6-trichlorophenolato)copper(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1413 _journal_page_last 1416 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cu(C6 H2 Cl3 O)2 (NH3 )2 ]' _chemical_formula_moiety 'C12 H10 Cl6 Cu N2 O2' _chemical_formula_sum 'C12 H10 Cl6 Cu N2 O2' _chemical_formula_weight 490.48 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90.00 _cell_angle_beta 94.370(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.7711(7) _cell_length_b 12.4592(10) _cell_length_c 14.9907(13) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 18.33 _cell_measurement_theta_min 9.55 _cell_volume 888.52(17) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 1965 _diffrn_reflns_theta_max 26.17 _diffrn_standards_decay_% 0.107 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.15 _exptl_absorpt_correction_T_max 0.724 _exptl_absorpt_correction_T_min 0.690 _exptl_absorpt_correction_type 'empirical via \y scans (Fair, 1990)' _exptl_crystal_colour 'dark brown' _exptl_crystal_density_diffrn 1.833 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prismatic _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.454 _refine_diff_density_min -0.496 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.00 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 106 _refine_ls_number_reflns 1448 _refine_ls_R_factor_gt 0.0314 _refine_ls_shift/su_max 0.00017 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; w = 1/[\sF^2^+(0.02*F)^2^+0.35] except w = 0 if F^2^ < cutoff.\sF^2^, where cutoff is 1.0 ; _refine_ls_wR_factor_ref 0.0379 _reflns_number_gt 1448 _reflns_number_total 1748 _reflns_observed_criterion I>\s(I) _[local]_cod_data_source_file sk1268.cif _[local]_cod_data_source_block gul _[local]_cod_cif_authors_sg_H-M 'P 21/n' _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_original_cell_volume 888.5(2) _cod_database_code 2008966 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z 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 _atom_site_aniso_type_symbol Cu 0.0257(2) 0.0435(2) 0.0288(2) 0.0039(2) -0.0006(2) 0.0006(2) Cu Cl1 0.0532(4) 0.0500(4) 0.0398(3) 0.0047(3) 0.0045(3) -0.0043(3) Cl Cl2 0.1208(8) 0.0592(5) 0.0412(4) 0.0012(5) -0.0275(4) 0.0071(4) Cl Cl3 0.0499(4) 0.0605(5) 0.0539(4) 0.0083(4) 0.0042(3) -0.0093(4) Cl O1 0.0291(9) 0.0650(10) 0.0310(9) 0.0037(9) 0.0018(7) 0.0032(9) O N1 0.0350(10) 0.0500(10) 0.0410(10) 0.0010(10) -0.0020(10) 0.0010(10) N C1 0.0320(10) 0.0450(10) 0.0310(10) -0.0090(10) 0.0030(10) 0.0030(10) C C2 0.0400(10) 0.0420(10) 0.0350(10) -0.0050(10) 0.0020(10) 0.0000(10) C C3 0.051(2) 0.0390(10) 0.042(2) -0.0020(10) -0.0050(10) 0.0050(10) C C4 0.063(2) 0.044(2) 0.0360(10) -0.0090(10) -0.0080(10) 0.0080(10) C C5 0.063(2) 0.047(2) 0.0310(10) -0.0110(10) 0.0030(10) -0.0020(10) C C6 0.0380(10) 0.044(2) 0.0390(10) -0.0050(10) 0.0040(10) 0.0010(10) C 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_type_symbol Cu 0.000 0.000 0.000 0.03280(10) Uani Cu Cl1 0.2293(2) -0.18966(6) 0.10262(5) 0.0476(2) Uani Cl Cl2 0.3972(3) -0.13174(8) 0.45771(6) 0.0755(3) Uani Cl Cl3 -0.3286(2) 0.12300(7) 0.26487(6) 0.0548(3) Uani Cl O1 -0.1777(4) -0.0084(2) 0.11240(10) 0.0417(5) Uani O N1 0.2926(5) 0.0977(2) 0.0551(2) 0.0422(6) Uani N C1 -0.0439(6) -0.0355(2) 0.1888(2) 0.0360(6) Uani C C2 0.1563(6) -0.1186(2) 0.1982(2) 0.0390(6) Uani C C3 0.2929(7) -0.1480(3) 0.2787(2) 0.0444(10) Uani C C4 0.2315(7) -0.0938(3) 0.3546(2) 0.0483(10) Uani C C5 0.0393(7) -0.0115(3) 0.3514(2) 0.0470(10) Uani C C6 -0.0922(6) 0.0167(2) 0.2692(2) 0.0403(8) Uani C H3 0.427 -0.205 0.282 0.0583 Uiso H H5 -0.002 0.025 0.404 0.0608 Uiso H H11 0.362 0.135 0.013 0.0557 Uiso H H12 0.205 0.146 0.094 0.0557 Uiso H H13 0.420 0.062 0.087 0.0557 Uiso H 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 N1 . 90.66(9) yes Cl1 Cu Cl1 3_555 179.990(10) yes Cu O1 C1 . 123.7(2) yes Cu N1 H11 . 108.7 no Cu N1 H12 . 108.4 no Cu N1 H13 . 111.3 no H11 N1 H12 . 108.2 no H11 N1 H13 . 112.4 no H12 N1 H13 . 107.7 no O1 C1 C2 . 123.9(3) yes O1 C1 C6 . 122.0(3) yes C2 C1 C6 . 114.1(2) no Cl1 C2 C1 . 117.9(2) yes Cl1 C2 C3 . 118.4(2) yes C1 C2 C3 . 123.8(3) no C2 C3 C4 . 118.6(3) no C2 C3 H3 . 120.7 no C4 C3 H3 . 120.7 no Cl2 C4 C3 . 119.2(2) yes Cl2 C4 C5 . 119.3(2) yes C3 C4 C5 . 121.5(3) no C4 C5 C6 . 118.4(3) no C4 C5 H5 . 120.8 no C6 C5 H5 . 120.8 no Cl3 C6 C1 . 118.0(2) yes Cl3 C6 C5 . 118.4(2) yes C1 C6 C5 . 123.7(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu O1 1.946(2) yes Cu N1 1.984(2) yes Cu Cl1 2.9820(10) yes Cl1 C2 1.742(3) yes Cl2 C4 1.747(3) yes Cl3 C6 1.738(3) yes O1 C1 1.312(3) yes N1 H11 0.877 no N1 H12 0.961 no N1 H13 0.864 no C1 C2 1.409(4) no C1 C6 1.404(4) no C2 C3 1.377(4) no C3 C4 1.374(4) no C3 H3 0.95 no C4 C5 1.374(5) no C5 C6 1.385(4) no C5 H5 0.95 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag N1 Cu O1 C1 -53.8(2) no O1 Cu N1 H11 -156.4 no O1 Cu N1 H12 -39.0 no O1 Cu N1 H13 79.3 no Cu O1 C1 C2 -41.2(4) no Cu O1 C1 C6 139.4(2) no O1 C1 C2 Cl1 -0.2(4) no O1 C1 C2 C3 -178.9(3) no C6 C1 C2 Cl1 179.3(2) no C6 C1 C2 C3 0.6(4) no O1 C1 C6 Cl3 -2.2(4) no O1 C1 C6 C5 178.3(3) no C2 C1 C6 Cl3 178.3(2) no C2 C1 C6 C5 -1.2(4) no Cl1 C2 C3 C4 -178.6(3) no Cl1 C2 C3 H3 1.4 no C1 C2 C3 C4 0.1(5) no C1 C2 C3 H3 -179.9 no C2 C3 C4 Cl2 178.7(2) no C2 C3 C4 C5 -0.2(5) no H3 C3 C4 Cl2 -1.4 no H3 C3 C4 C5 179.7 no Cl2 C4 C5 C6 -179.3(3) no Cl2 C4 C5 H5 0.7 no C3 C4 C5 C6 -0.4(5) no C3 C4 C5 H5 179.6 no C4 C5 C6 Cl3 -178.4(3) no C4 C5 C6 C1 1.2(5) no H5 C5 C6 Cl3 1.6 no H5 C5 C6 C1 -178.8 no