#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011809.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_2011809 loop_ _publ_author_name 'Burgess, John' 'Fawcett, John' 'Palma, Vitor' 'Gilani, Syeda R.' _publ_section_title ; Fluoro derivatives of bis(salicylideneaminato-N,O)copper(II) and -oxovanadium(IV) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 277 _journal_page_last 280 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Cu(C14 H11 FNO )2 ]' _chemical_formula_moiety 'C28 H22 Cu F2 N2 O2' _chemical_formula_sum 'C28 H22 Cu F2 N2 O2' _chemical_formula_weight 520.02 _chemical_name_systematic ; ? ; _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _audit_creation_method SHELXL97 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.7520(10) _cell_length_b 7.8930(10) _cell_length_c 27.391(3) _cell_measurement_reflns_used 44 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 12.41 _cell_measurement_theta_min 4.71 _cell_volume 2324.6(4) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Fait, 1991)' _computing_data_reduction XSCANS _computing_molecular_graphics SHELXL97 _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full .988 _diffrn_measured_fraction_theta_max .988 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .035 _diffrn_reflns_av_sigmaI/netI .0298 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 1 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 2677 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 2.97 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .985 _exptl_absorpt_correction_T_max .777 _exptl_absorpt_correction_T_min .656 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; (XPREP; SHELXL97) ; _exptl_crystal_colour red-brown _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1068 _exptl_crystal_size_max .58 _exptl_crystal_size_mid .43 _exptl_crystal_size_min .34 _refine_diff_density_max .61 _refine_diff_density_min -.50 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.013 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 169 _refine_ls_number_reflns 2026 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.013 _refine_ls_R_factor_all .069 _refine_ls_R_factor_gt .043 _refine_ls_shift/su_max .008 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^+4.1273P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .121 _reflns_number_gt 1452 _reflns_number_total 2026 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gg1032.cif _[local]_cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_database_code 2011809 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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_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 Cu1 .0000 .0000 .0000 .0204(2) Uani d S 1 . . Cu O1 .0376(2) -.1657(3) -.04724(8) .0269(6) Uani d . 1 . . O N1 -.0710(2) -.1776(4) .04505(9) .0210(6) Uani d . 1 . . N C1 -.1806(3) -.5187(4) -.03389(12) .0234(7) Uani d . 1 . . C H1A -.2282 -.5719 -.0100 .028 Uiso calc R 1 . . H C2 -.1807(3) -.5831(5) -.08040(12) .0263(8) Uani d . 1 . . C H2A -.2288 -.6771 -.0883 .032 Uiso calc R 1 . . H C3 -.1069(3) -.5045(5) -.11568(12) .0258(8) Uani d . 1 . . C H3A -.1065 -.5465 -.1474 .031 Uiso calc R 1 . . H C4 -.0347(3) -.3663(5) -.10444(12) .0247(8) Uani d . 1 . . C H4A .0143 -.3172 -.1286 .030 Uiso calc R 1 . . H C5 -.0338(3) -.2973(4) -.05667(12) .0216(7) Uani d . 1 . . C C6 -.1109(3) -.3751(4) -.02129(11) .0206(7) Uani d . 1 . . C C7 -.1146(3) -.3194(4) .02853(11) .0209(7) Uani d . 1 . . C H7A -.1516 -.3918 .0510 .025 Uiso calc R 1 . . H C8 -.0860(3) -.1486(4) .09677(11) .0230(7) Uani d . 1 . . C C9 -.1957(4) -.1862(5) .12066(12) .0305(8) Uani d . 1 B . C H9A -.2634 -.2290 .1035 .037 Uiso calc R 1 . . H C10 -.2033(4) -.1595(6) .17005(13) .0425(11) Uani d . 1 . . C H10 -.2802 -.1852 .1863 .051 Uiso d PR .50 A 2 H F1 -.3055(5) -.1893(9) .19426(18) .0716(18) Uani d P .50 B 1 F C11 -.1064(4) -.0959(6) .19763(13) .0397(10) Uani d . 1 B . C C12 .0013(4) -.0587(6) .17221(14) .0371(10) Uani d . 1 . . C H12 .0713 -.0153 .1900 .044 Uiso d PR .50 B 1 H F1' .0930(4) .0047(6) .19738(14) .0378(11) Uani d P .50 B 2 F C13 .0135(3) -.0828(5) .12257(12) .0275(8) Uani d . 1 B . C H13A .0873 -.0553 .1067 .033 Uiso calc R 1 . . H C14 -.1177(5) -.0645(7) .25228(14) .0585(14) Uani d . 1 . . C H14D -.1989 -.0979 .2632 .088 Uiso calc R 1 B . H H14A -.1054 .0538 .2589 .088 Uiso calc R 1 . . H H14B -.0558 -.1295 .2692 .088 Uiso calc R 1 . . 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 .0207(3) .0248(3) .0158(3) -.0025(2) .0029(2) -.0002(2) O1 .0279(13) .0312(14) .0217(12) -.0054(11) .0055(11) -.0034(11) N1 .0197(14) .0293(16) .0139(13) .0044(13) .0003(11) .0014(12) C1 .0165(16) .0264(18) .0274(17) -.0008(15) .0014(13) .0022(14) C2 .0218(17) .0280(19) .0290(18) -.0004(16) -.0025(15) -.0030(15) C3 .0261(18) .0315(19) .0199(16) .0054(16) -.0033(14) -.0039(15) C4 .0237(17) .0307(19) .0198(17) .0038(15) .0012(15) .0026(15) C5 .0194(16) .0235(18) .0221(17) .0026(14) .0009(14) -.0004(14) C6 .0183(17) .0244(17) .0192(16) .0032(14) -.0007(13) .0024(14) C7 .0184(17) .0246(18) .0197(16) .0012(14) .0010(13) .0058(14) C8 .0259(17) .0259(18) .0172(16) .0017(15) .0017(14) .0025(14) C9 .0289(19) .040(2) .0227(18) .0019(18) .0034(15) -.0014(16) C10 .040(2) .062(3) .025(2) .005(2) .0124(18) .004(2) F1 .059(3) .114(5) .042(3) -.017(4) .019(3) -.007(3) C11 .051(3) .050(3) .0182(17) .007(2) .0030(18) -.0006(18) C12 .043(2) .043(2) .0249(19) .006(2) -.0049(18) -.0037(17) F1' .034(2) .060(3) .0197(19) -.008(2) -.0132(18) -.013(2) C13 .031(2) .031(2) .0205(17) -.0008(17) .0004(15) .0015(15) C14 .068(3) .087(4) .0207(19) .003(3) .002(2) -.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu .3201 1.2651 '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 O1 Cu1 O1 . 5 180.0(2) O1 Cu1 N1 . . 91.09(10) O1 Cu1 N1 5 . 88.91(10) O1 Cu1 N1 . 5 88.91(10) O1 Cu1 N1 5 5 91.09(10) N1 Cu1 N1 . 5 180.00(11) C5 O1 Cu1 . . 123.8(2) C7 N1 C8 . . 116.1(3) C7 N1 Cu1 . . 121.6(2) C8 N1 Cu1 . . 122.2(2) C2 C1 C6 . . 121.9(3) C1 C2 C3 . . 118.6(3) C4 C3 C2 . . 121.3(3) C3 C4 C5 . . 121.1(3) O1 C5 C6 . . 123.3(3) O1 C5 C4 . . 119.2(3) C6 C5 C4 . . 117.4(3) C1 C6 C5 . . 119.7(3) C1 C6 C7 . . 117.8(3) C5 C6 C7 . . 122.3(3) N1 C7 C6 . . 126.0(3) C13 C8 C9 . . 119.9(3) C13 C8 N1 . . 118.3(3) C9 C8 N1 . . 121.8(3) C10 C9 C8 . . 119.0(4) F1 C10 C9 . . 121.6(5) F1 C10 C11 . . 115.0(4) C9 C10 C11 . . 123.4(4) C10 C11 C12 . . 115.7(3) C10 C11 C14 . . 122.5(4) C12 C11 C14 . . 121.8(4) F1' C12 C13 . . 120.2(4) F1' C12 C11 . . 116.7(4) C13 C12 C11 . . 123.2(4) C12 C13 C8 . . 118.8(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cu1 O1 . 1.884(2) Cu1 O1 5 1.884(2) Cu1 N1 . 2.017(3) Cu1 N1 5 2.017(3) O1 C5 . 1.317(4) N1 C7 . 1.295(4) N1 C8 . 1.444(4) C1 C2 . 1.372(5) C1 C6 . 1.402(5) C2 C3 . 1.396(5) C3 C4 . 1.373(5) C4 C5 . 1.417(4) C5 C6 . 1.415(5) C6 C7 . 1.434(4) C8 C13 . 1.384(5) C8 C9 . 1.381(5) C9 C10 . 1.372(5) C10 F1 . 1.305(6) C10 C11 . 1.381(6) C11 C12 . 1.383(6) C11 C14 . 1.522(5) C12 F1' . 1.303(6) C12 C13 . 1.379(5)