#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011063.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_2011063 loop_ _publ_author_name 'Tatar, Leyla' 'G\"oka\(gac, G\"uls\"un' '\"Ulk\"u, Din\,cer' _publ_section_title ; Diamminebis(2,4,6-tribromophenolato-O)copper(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 668 _journal_page_last 669 _journal_volume 56 _journal_year 2000 _chemical_formula_iupac '[Cu (C6 H2 Br3 O)2 (N H3)2]' _chemical_formula_moiety '[Cu (C6 H2 Br3 O)2 (N H3)2]' _chemical_formula_sum 'C12 H10 Br6 Cu N2 O2' _chemical_formula_weight 757.2 _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 90.766(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.8249(5) _cell_length_b 13.0267(16) _cell_length_c 15.5518(11) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 42.94 _cell_measurement_theta_min 12.89 _cell_volume 977.38(17) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1993)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material 'MolEN and PLATON99 (Spek, 1990)' _computing_structure_refinement MolEN _computing_structure_solution MolEN _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents .030 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 2330 _diffrn_reflns_theta_max 74.3 _diffrn_standards_decay_% .049 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 16.02 _exptl_absorpt_correction_T_max .301 _exptl_absorpt_correction_T_min .239 _exptl_absorpt_correction_type 'empirical via \y scans (Fair, 1990)' _exptl_crystal_colour 'dark brown' _exptl_crystal_density_diffrn 2.573 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prismatic _exptl_crystal_size_max .100 _exptl_crystal_size_mid .100 _exptl_crystal_size_min .075 _refine_diff_density_max .57 _refine_diff_density_min -1.25 _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 1662 _refine_ls_R_factor_gt .045 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + (0.02*F)^2^ + 0.64]' _refine_ls_wR_factor_ref .057 _reflns_number_gt 1662 _reflns_number_total 1979 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file sk1366.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_cif_authors_sg_Hall '-P 2yn ' _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 977.40(10) _cod_database_code 2011063 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 .0353(7) .0350(7) .0229(6) -.0016(6) -.0013(5) -.0016(6) Cu O .039(2) .058(3) .025(2) -.002(2) .000(2) -.002(2) O N .043(3) .044(3) .033(3) .003(3) -.004(3) .000(3) N Br1 .0630(5) .0541(5) .0530(5) -.0137(4) -.0038(4) .0136(4) Br Br2 .1253(9) .0643(6) .0361(4) -.0043(6) -.0290(5) -.0056(4) Br Br3 .0632(5) .0399(4) .0322(3) -.0017(4) .0053(3) .0029(3) Br C1 .041(3) .042(4) .021(3) .007(3) .003(3) .000(3) C C2 .051(4) .039(4) .029(3) .007(3) .000(3) .004(3) C C3 .071(5) .044(4) .023(3) .006(4) .003(3) -.002(3) C C4 .075(5) .047(4) .026(3) .007(4) -.012(3) -.005(3) C C5 .062(4) .035(4) .033(3) -.002(4) -.006(3) -.005(3) C C6 .044(4) .040(4) .031(3) .004(3) .001(3) -.002(3) 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 0 0 .0353(7) Ueq Cu O -.1900(10) .0171(5) .1084(3) .039(2) Ueq O N -.2850(10) .0869(5) -.0563(4) .043(3) Ueq N Br1 -.3444(2) -.12947(8) .25300(6) .0630(5) Ueq Br Br2 .3506(3) .13249(9) .44724(6) .1253(9) Ueq Br Br3 .2163(2) .19955(6) .09062(5) .0632(5) Ueq Br C1 -.064(2) .0410(6) .1815(4) .041(3) Ueq C C2 -.109(2) -.0136(6) .2575(5) .051(4) Ueq C C3 .008(2) .0129(6) .3367(5) .071(5) Ueq C C4 .189(2) .0944(7) .3396(5) .075(5) Ueq C C5 .255(2) .1484(6) .2671(5) .062(4) Ueq C C6 .128(2) .1209(6) .1902(5) .044(4) Ueq C H3 -.037 -.024 .387 .0583 Uiso H H5 .382 .204 .270 .0519 Uiso H H11 -.423 .043 -.081 .0557 Uiso H H12 -.208 .121 -.094 .0557 Uiso H H13 -.367 .129 -.023 .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 N Cu O . 89.1(2) yes N Cu O 3_555 90.9(2) yes Br3 Cu N . 87.1(2) yes Br3 Cu O . 70.9(2) yes Cu O C1 . 123.7(4) yes Cu N H11 . 108.2 no Cu N H12 . 107.5 no Cu N H13 . 115.2 no H11 N H12 . 110.7 no H11 N H13 . 107.8 no H12 N H13 . 107.4 no O C1 C2 . 122.1(7) yes O C1 C6 . 123.8(6) yes C2 C1 C6 . 114.1(6) no Br1 C2 C1 . 118.5(5) yes Br1 C2 C3 . 117.9(6) yes C1 C2 C3 . 123.7(7) no C2 C3 C4 . 118.1(7) no C2 C3 H3 . 121.1 no C4 C3 H3 . 120.8 no Br2 C4 C3 . 118.9(6) yes Br2 C4 C5 . 119.5(7) yes C3 C4 C5 . 121.6(7) no C4 C5 C6 . 118.3(8) no C4 C5 H5 . 120.8 no C6 C5 H5 . 120.9 no Br3 C6 C1 . 118.4(5) yes Br3 C6 C5 . 117.5(6) yes C1 C6 C5 . 124.1(7) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Cu O 1.943(5) yes Cu N 1.977(6) yes Cu Br3 3.1290(10) yes Br1 C2 1.888(8) yes Br2 C4 1.903(8) yes Br3 C6 1.909(7) yes O C1 1.322(8) yes N H11 .956 no N H12 .822 no N H13 .851 no C1 C2 1.400(10) no C1 C6 1.400(10) no C2 C3 1.390(10) no C3 C4 1.380(10) no C3 H3 .95 no C4 C5 1.370(10) no C5 C6 1.380(10) no C5 H5 .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 N Cu O C1 -132.9(6) no O Cu N H11 -95.7 no O Cu N H12 144.7 no O Cu N H13 25.0 no Cu O C1 C2 -130.9(6) no Cu O C1 C6 48.5000 no O C1 C2 C3 -176.1(7) no C6 C1 C2 Br1 -175.7(6) no O C1 C6 C5 177.9(7) no C2 C1 C6 Br3 178.6(6) no Br1 C2 C3 C4 177.1(7) no C1 C2 C3 H3 176.5 no C2 C3 C4 Br2 179.8(6) no H3 C3 C4 C5 -179.9 no Br2 C4 C5 C6 -178.1(6) no C3 C4 C5 H5 -179.4 no C4 C5 C6 Br3 178.4(6) no H5 C5 C6 C1 -179.0(8) no