#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/60/2006097.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, Yal\,cin' 'Geselle, Marcus' _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 .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 .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_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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cu1 .5 .5 .5 .0474(3) Uani . . . . Cu Br1 1.02545(6) .35580(13) .6921(2) .1411(6) Uani . . . . Br N1 .5897(3) .4277(3) .6966(5) .0460(10) Uani . . . . N O1 .4030(3) .5303(3) .6321(4) .0580(10) Uani . . . . O C1 .5568(4) .3860(4) .8257(6) .0470(10) Uani . . . . C C2 .4593(4) .3904(4) .8558(6) .0450(10) Uani . . . . C C3 .3857(4) .4614(5) .7584(6) .0470(10) Uani . . . . C C4 .2921(4) .4608(5) .8014(7) .0550(10) Uani . . . . C C5 .2710(5) .3924(6) .9337(7) .0620(10) Uani . . . . C C6 .3430(5) .3242(5) 1.0315(7) .0590(10) Uani . . . . C C7 .4345(4) .3236(5) .9927(6) .0550(10) Uani . . . . C C8 .6928(4) .4100(5) .6952(6) .0520(10) Uani . . . . C C9 .7486(5) .5092(5) .6558(7) .0610(10) Uani . . . . C C10 .8486(5) .4942(7) .6574(7) .074(2) Uani . . . . C C11 .8894(5) .3780(8) .6944(8) .082(2) Uani . . . . C C12 .8343(5) .2785(7) .7300(10) .087(2) Uani . . . . C C13 .7363(4) .2958(5) .7322(8) .068(2) Uani . . . . C H1 .6023 .3491 .9077 .060 Uiso . . . . H H4 .2430 .5078 .7390 .070 Uiso . . . . H H5 .2075 .3920 .9577 .070 Uiso . . . . H H6 .3288 .2794 1.1225 .070 Uiso . . . . H H7 .4829 .2776 1.0587 .070 Uiso . . . . H H9 .7194 .5864 .6282 .070 Uiso . . . . H H10 .8870 .5612 .6340 .070 Uiso . . . . H H12 .8628 .2003 .7524 .090 Uiso . . . . H H13 .6988 .2290 .7592 .070 Uiso . . . . H 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 .0460(5) .0500(5) .0452(5) .0052(4) .0040(4) .0054(4) Br1 .0477(5) .2025(12) .1741(10) .0084(6) .0210(5) .0664(8) N1 .044(2) .042(2) .052(2) -.004(2) .003(2) .002(2) O1 .059(2) .063(2) .052(2) .014(2) .012(2) .012(2) C1 .055(3) .041(3) .043(3) -.004(2) -.001(2) .002(2) C2 .052(3) .039(2) .044(3) -.005(2) .006(2) -.003(2) C3 .053(3) .047(3) .042(3) .001(2) .001(2) -.003(2) C4 .047(3) .063(3) .054(3) .007(3) .004(2) -.001(2) C5 .064(4) .063(3) .063(3) -.010(3) .021(3) -.006(3) C6 .071(4) .054(3) .059(3) -.005(3) .024(3) .004(3) C7 .072(4) .046(3) .046(3) .001(3) .004(3) .002(2) C8 .049(3) .059(3) .045(3) -.002(3) -.002(2) .001(2) C9 .060(4) .064(3) .060(3) -.009(3) .010(3) .002(3) C10 .058(4) .095(5) .068(4) -.023(4) .010(3) .012(4) C11 .042(3) .118(6) .084(4) -.007(4) .003(3) .022(4) C12 .056(4) .088(5) .116(6) .010(4) .011(4) .028(4) C13 .050(3) .056(3) .096(4) .005(3) .009(3) .015(3) 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 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