#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/90/2009030.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_2009030 loop_ _publ_author_name 'Kabak, Mehmet' 'Elmali, Ayhan' 'Kavlako\N,N'-Bis(5-bromosalicylidene)-1,3-diaminopropane]copper(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1650 _journal_page_last 1652 _journal_paper_doi 10.1107/S0108270199008331 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cu (C17 H14 Br2 N2 O2)]' _chemical_formula_moiety 'C17 H14 Br2 Cu N2 O2' _chemical_formula_sum 'C17 H14 Br2 Cu N2 O2' _chemical_formula_weight 501.65 _chemical_name_systematic ; ? ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 92.95(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 21.432(4) _cell_length_b 8.1580(10) _cell_length_c 9.515(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.93 _cell_measurement_theta_min 20.13 _cell_volume 1661.4(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997a)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.465 _diffrn_measured_fraction_theta_max 0.465 _diffrn_measurement_device_type 'Rigaku AFC-7S' _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 0.71069 _diffrn_reflns_av_R_equivalents 0.063 _diffrn_reflns_av_sigmaI/netI 0.0735 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1957 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.67 _diffrn_standards_decay_% -0.31 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 6.14 _exptl_absorpt_correction_T_max 0.541 _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour 'dark brown' _exptl_crystal_density_diffrn 2.006 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 980 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.97 _refine_diff_density_min -1.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 116 _refine_ls_number_reflns 1906 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.164 _refine_ls_R_factor_all 0.128 _refine_ls_R_factor_gt 0.052 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.154 _reflns_number_gt 1013 _reflns_number_total 1906 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ln1075.cif _[local]_cod_data_source_block ln1075 _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0700P)^2^] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1661.4(6) _cod_database_code 2009030 _cod_database_fobs_code 2009030 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Br1 -.23025(4) -.25375(10) -.81464(8) .0588(3) Uani d . 1 . . Br Cu1 .0000 -.01715(13) -.2500 .0358(3) Uani d S 1 . . Cu O1 -.0585(2) -.1873(5) -.2999(5) .0423(11) Uani d . 1 . . O N1 -.0408(2) .1412(6) -.3808(6) .0384(12) Uani d . 1 . . N C1 -.0995(3) -.1908(8) -.4056(6) .0329(14) Uani d . 1 . . C C2 -.1365(3) -.3321(8) -.4302(7) .0410(15) Uani d . 1 . . C H2 -.1339 -.4169 -.3649 .049 Uiso calc R 1 . . H C3 -.1757(3) -.3482(9) -.5468(7) .0438(16) Uani d . 1 . . C H3 -.1992 -.4434 -.5602 .053 Uiso calc R 1 . . H C4 -.1808(3) -.2227(8) -.6454(7) .0433(16) Uani d . 1 . . C C5 -.1496(3) -.0780(8) -.6231(6) .0382(15) Uani d . 1 . . C H5 -.1549 .0077 -.6872 .046 Uiso calc R 1 . . H C6 -.1091(3) -.0596(8) -.5015(6) .0354(15) Uani d . 1 . . C C7 -.0816(3) .0993(8) -.4783(6) .0350(14) Uani d . 1 . . C H7 -.0948 .1813 -.5409 .042 Uiso calc R 1 . . H C8 -.0255(4) .3174(9) -.3744(8) .063(2) Uani d D 1 . . C H8A -.0126 .3490 -.4667 .095 Uiso calc PR .50 . . H H8B -.0640 .3757 -.3591 .095 Uiso calc PR .50 . . H H8C .0141 .3321 -.4176 .095 Uiso d PR .50 . . H H8D -.0569 .3748 -.4326 .095 Uiso d PR .50 . . H C9 .0218(5) .3793(13) -.2713(12) .038(3) Uani d PD .50 . . C H9A .0167 .4973 -.2668 .03(3) Uiso d PR .50 . . H H9B .0622 .3593 -.3093 .01(3) Uiso d PR .50 . . 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 Br1 .0531(5) .0658(6) .0550(5) -.0067(4) -.0197(3) -.0038(4) Cu1 .0398(6) .0225(6) .0440(6) .000 -.0087(5) .000 O1 .046(3) .032(2) .047(3) -.004(2) -.015(2) .002(2) N1 .046(3) .024(3) .044(3) -.001(2) -.005(3) -.001(2) C1 .030(3) .032(3) .036(3) .002(3) .004(3) -.005(3) C2 .039(4) .032(3) .051(4) -.003(3) -.005(3) .004(3) C3 .037(4) .041(4) .052(4) -.010(3) -.005(3) -.001(3) C4 .033(3) .048(4) .048(4) .002(3) -.013(3) -.003(3) C5 .036(3) .040(4) .039(4) .006(3) -.001(3) -.001(3) C6 .029(3) .043(4) .035(3) .005(3) .003(2) .004(3) C7 .043(4) .029(3) .033(3) .009(3) -.001(3) .002(3) C8 .102(7) .025(4) .061(5) -.008(4) -.007(5) .006(4) C9 .040(8) .015(6) .058(9) -.003(4) -.010(7) .007(6) 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' Cu Cu 0.3201 1.2651 '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' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -5 1 1 -2 2 0 -1 1 0 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 . 2_554 87.0(3) y O1 Cu1 N1 . 2_554 153.8(2) y O1 Cu1 N1 . . 93.2(2) y N1 Cu1 N1 2_554 . 97.9(3) y C1 O1 Cu1 . . 128.0(4) y C7 N1 C8 . . 115.5(5) ? C7 N1 Cu1 . . 123.0(4) ? C8 N1 Cu1 . . 121.6(4) ? O1 C1 C2 . . 119.9(6) ? O1 C1 C6 . . 123.4(6) ? C2 C1 C6 . . 116.7(6) ? C3 C2 C1 . . 122.1(6) ? C2 C3 C4 . . 120.1(6) ? C5 C4 C3 . . 120.8(6) ? C5 C4 Br1 . . 119.6(5) ? C3 C4 Br1 . . 119.7(5) ? C4 C5 C6 . . 119.4(6) ? C1 C6 C5 . . 120.6(6) ? C1 C6 C7 . . 122.6(5) ? C5 C6 C7 . . 116.7(6) ? N1 C7 C6 . . 127.5(6) ? C9 C8 N1 . . 120.6(7) ? C8 C9 C8 . 2_554 120.9(9) y 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 Br1 C4 . 1.899(6) y Cu1 O1 . 1.914(4) y Cu1 N1 . 1.967(5) y O1 C1 . 1.302(7) y N1 C7 . 1.288(8) y N1 C8 . 1.475(9) y C1 C2 . 1.410(9) y C1 C6 . 1.415(8) y C2 C3 . 1.364(9) y C3 C4 . 1.389(9) y C4 C5 . 1.368(9) y C5 C6 . 1.419(8) y C6 C7 . 1.436(9) y C8 C9 . 1.463(8) y C9 C8 2_554 1.474(15) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion O1 Cu1 O1 C1 2_554 . -141.5(6) N1 Cu1 O1 C1 2_554 . 127.4(6) N1 Cu1 O1 C1 . . 12.3(5) O1 Cu1 N1 C7 . . -13.9(5) O1 Cu1 N1 C7 2_554 . 75.8(7) N1 Cu1 N1 C7 2_554 . -170.1(6) O1 Cu1 N1 C8 . . 167.2(6) O1 Cu1 N1 C8 2_554 . -103.2(7) N1 Cu1 N1 C8 2_554 . 11.0(5) Cu1 O1 C1 C2 . . 176.3(5) Cu1 O1 C1 C6 . . -2.5(9) O1 C1 C2 C3 . . -173.5(6) C6 C1 C2 C3 . . 5.4(9) C1 C2 C3 C4 . . -0.5(10) C2 C3 C4 C5 . . -4.1(10) C2 C3 C4 Br1 . . 174.8(5) C3 C4 C5 C6 . . 3.5(10) Br1 C4 C5 C6 . . -175.4(5) O1 C1 C6 C5 . . 173.0(6) C2 C1 C6 C5 . . -5.8(9) O1 C1 C6 C7 . . -10.4(9) C2 C1 C6 C7 . . 170.8(6) C4 C5 C6 C1 . . 1.6(9) C4 C5 C6 C7 . . -175.2(6) C8 N1 C7 C6 . . -174.3(6) Cu1 N1 C7 C6 . . 6.7(9) C1 C6 C7 N1 . . 7.9(10) C5 C6 C7 N1 . . -175.3(6) C7 N1 C8 C9 . . -177.8(9) Cu1 N1 C8 C9 2_554 . 1.2(11) Cu1 N1 C8 C9 . . 1.2(11) N1 C8 C9 C8 . 2_554 -41.2(13)