#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006097.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_2006097 loop_ _publ_author_name 'Elerman, Y.' 'Geselle, M.' _publ_contact_author ; Yalcin ELERMAN Dept. of Engineering Pyhsics, Faculty of Sciences University of Ankara, 06100 Besevler - Ankara, Turkey ; _publ_section_title ; Bis[N-(4-bromophenyl)salicylaldimine]copper(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 549 _journal_page_last 551 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac '[Cu (C13 H9 Br N O)2]' _chemical_formula_sum 'C26 H18 Br2 Cu N2 O2' _chemical_formula_weight 613.78 _chemical_name_systematic ; bis[N-(4-bromophenyl)salicylaldimine]copper(II) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 99.13(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 13.843(2) _cell_length_b 10.683(2) _cell_length_c 8.155(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.6 _cell_measurement_theta_min 3.3 _cell_volume 1190.7(4) _computing_cell_refinement 'Enraf-Nonius SDP-Plus' _computing_data_collection 'Enraf-Nonius SDP-Plus (Frenz, 1985)' _computing_data_reduction 'Enraf-Nonius SDP-Plus' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material Xtal3.0 _computing_structure_refinement 'SHELXL93 (Sheldrick,1993)' _computing_structure_solution 'Xtal3.0 (Hall & Stewart, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device CAD-4 _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_sigmaI/netI 0.0284 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1656 _diffrn_reflns_theta_max 22.98 _diffrn_reflns_theta_min 1.49 _diffrn_standards_decay_% 2.4 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 4.3 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_correction_T_min 0.25 _exptl_absorpt_correction_type '\y scan (Kopfman & Huber, 1968; North, Phillips & Mathews, 1968)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.712 _exptl_crystal_density_meas none _exptl_crystal_description plate _exptl_crystal_F_000 606 _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.813 _refine_diff_density_min -0.408 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.117 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 151 _refine_ls_number_reflns 1463 _refine_ls_number_restraints 0 _refine_ls_restrained_S_obs 1.117 _refine_ls_R_factor_obs 0.0434 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0851P)^2^+0.7231P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_obs 0.1208 _reflns_number_observed 1229 _reflns_number_total 1656 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file cf1096.cif _[local]_cod_data_source_block CF1096 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig 'C26 H18 Cu N2 O2 Br2' _cod_original_cell_volume 1190.7(3) _cod_database_code 2006097 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 1/2+y, 1/2-z' '-x, -y, -z' '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 Cu1 0.0460(5) 0.0500(5) 0.0452(5) 0.0052(4) 0.0040(4) 0.0054(4) Br1 0.0477(5) 0.2025(12) 0.1741(10) 0.0084(6) 0.0210(5) 0.0664(8) N1 0.044(2) 0.042(2) 0.052(2) -0.004(2) 0.003(2) 0.002(2) O1 0.059(2) 0.063(2) 0.052(2) 0.014(2) 0.012(2) 0.012(2) C1 0.055(3) 0.041(3) 0.043(3) -0.004(2) -0.001(2) 0.002(2) C2 0.052(3) 0.039(2) 0.044(3) -0.005(2) 0.006(2) -0.003(2) C3 0.053(3) 0.047(3) 0.042(3) 0.001(2) 0.001(2) -0.003(2) C4 0.047(3) 0.063(3) 0.054(3) 0.007(3) 0.004(2) -0.001(2) C5 0.064(4) 0.063(3) 0.063(3) -0.010(3) 0.021(3) -0.006(3) C6 0.071(4) 0.054(3) 0.059(3) -0.005(3) 0.024(3) 0.004(3) C7 0.072(4) 0.046(3) 0.046(3) 0.001(3) 0.004(3) 0.002(2) C8 0.049(3) 0.059(3) 0.045(3) -0.002(3) -0.002(2) 0.001(2) C9 0.060(4) 0.064(3) 0.060(3) -0.009(3) 0.010(3) 0.002(3) C10 0.058(4) 0.095(5) 0.068(4) -0.023(4) 0.010(3) 0.012(4) C11 0.042(3) 0.118(6) 0.084(4) -0.007(4) 0.003(3) 0.022(4) C12 0.056(4) 0.088(5) 0.116(6) 0.010(4) 0.011(4) 0.028(4) C13 0.050(3) 0.056(3) 0.096(4) 0.005(3) 0.009(3) 0.015(3) 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 Cu1 .5 .5 .5 0.0474(3) Uani Cu Br1 1.02545(6) 0.35580(13) 0.6921(2) 0.1411(6) Uani Br N1 0.5897(3) 0.4277(3) 0.6966(5) 0.0460(10) Uani N O1 0.4030(3) 0.5303(3) 0.6321(4) 0.0580(10) Uani O C1 0.5568(4) 0.3860(4) 0.8257(6) 0.0470(10) Uani C C2 0.4593(4) 0.3904(4) 0.8558(6) 0.0450(10) Uani C C3 0.3857(4) 0.4614(5) 0.7584(6) 0.0470(10) Uani C C4 0.2921(4) 0.4608(5) 0.8014(7) 0.0550(10) Uani C C5 0.2710(5) 0.3924(6) 0.9337(7) 0.0620(10) Uani C C6 0.3430(5) 0.3242(5) 1.0315(7) 0.0590(10) Uani C C7 0.4345(4) 0.3236(5) 0.9927(6) 0.0550(10) Uani C C8 0.6928(4) 0.4100(5) 0.6952(6) 0.0520(10) Uani C C9 0.7486(5) 0.5092(5) 0.6558(7) 0.0610(10) Uani C C10 0.8486(5) 0.4942(7) 0.6574(7) 0.074(2) Uani C C11 0.8894(5) 0.3780(8) 0.6944(8) 0.082(2) Uani C C12 0.8343(5) 0.2785(7) 0.7300(10) 0.087(2) Uani C C13 0.7363(4) 0.2958(5) 0.7322(8) 0.068(2) Uani C H1 0.6023 0.3491 0.9077 0.060 Uiso H H4 0.2430 0.5078 0.7390 0.070 Uiso H H5 0.2075 0.3920 0.9577 0.070 Uiso H H6 0.3288 0.2794 1.1225 0.070 Uiso H H7 0.4829 0.2776 1.0587 0.070 Uiso H H9 0.7194 0.5864 0.6282 0.070 Uiso H H10 0.8870 0.5612 0.6340 0.070 Uiso H H12 0.8628 0.2003 0.7524 0.090 Uiso H H13 0.6988 0.2290 0.7592 0.070 Uiso H 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu ? ? 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Cu1 O1 . 3_666 180.0 ? O1 Cu1 N1 . 3_666 89.1(2) ? O1 Cu1 N1 3_666 3_666 90.9(2) ? O1 Cu1 N1 . . 90.9(2) y O1 Cu1 N1 3_666 . 89.1(2) ? N1 Cu1 N1 3_666 . 180.0 ? C1 N1 C8 . . 116.0(4) y C1 N1 Cu1 . . 121.8(3) y C8 N1 Cu1 . . 122.0(3) y C3 O1 Cu1 . . 125.9(3) y N1 C1 C2 . . 127.0(4) y C3 C2 C7 . . 118.2(5) n C3 C2 C1 . . 123.1(5) ? C7 C2 C1 . . 118.7(5) n O1 C3 C4 . . 119.3(5) n O1 C3 C2 . . 122.4(5) n C4 C3 C2 . . 118.2(5) n C5 C4 C3 . . 121.5(5) n C4 C5 C6 . . 120.6(5) n C7 C6 C5 . . 119.0(5) n C6 C7 C2 . . 122.4(5) n C13 C8 C9 . . 119.4(5) n C13 C8 N1 . . 121.1(5) n C9 C8 N1 . . 119.5(5) n C8 C9 C10 . . 120.2(6) n C11 C10 C9 . . 118.7(6) n C12 C11 C10 . . 121.6(6) n C12 C11 Br1 . . 119.5(6) n C10 C11 Br1 . . 118.9(5) n C11 C12 C13 . . 119.0(6) n C12 C13 C8 . . 121.2(6) n 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 Cu1 N1 . 2.019(4) y Cu1 O1 . 1.879(4) y Cu1 N1 3_666 2.019(4) ? Cu1 O1 3_666 1.879(4) ? Br1 C11 . 1.901(7) ? N1 C1 . 1.291(6) y N1 C8 . 1.441(7) n O1 C3 . 1.318(6) y C1 N1 . 1.291(6) n C1 C2 . 1.411(7) y C2 C1 . 1.411(7) n C2 C3 . 1.410(7) n C2 C7 . 1.412(7) n C3 O1 . 1.318(6) n C3 C2 . 1.410(7) n C3 C4 . 1.395(7) n C4 C5 . 1.372(8) n C5 C6 . 1.382(8) n C6 C7 . 1.354(8) n C7 C2 . 1.412(7) n C8 C9 . 1.380(7) n C8 C13 . 1.373(8) n C9 C10 . 1.391(9) n C10 C9 . 1.391(9) n C10 C11 . 1.377(10) n C11 C12 . 1.366(10) n C12 C13 . 1.371(9) n