#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011063.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_paper_doi 10.1107/S0108270100003966 _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 ? _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_details 'w = 1/[\s^2^(F) + (0.02*F)^2^ + 0.64]' _refine_ls_weighting_scheme calc _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_enum 1527 2010-12-29 10:47:43Z saulius 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) + (0.02*F)^2^ + 0.64]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F) + (0.02*F)^2^ + 0.64]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _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_calc_flag _atom_site_calc_attached_atom _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_site_symmetry_1 _geom_bond_site_symmetry_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