#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008848.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_2008848 loop_ _publ_author_name 'Petri, Alke' 'Schwarz, Thomas' 'Schilling, Joachim' 'Lentz, Axel' _publ_section_title ; Polymeric (cyclopropane-1,1-dicarboxylato)copper(II) ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1247 _journal_page_last 1248 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[Cu(C5 H4 O4)]' _chemical_formula_moiety 'C5 H4 Cu1 O4' _chemical_formula_sum 'C5 H4 Cu O4' _chemical_formula_weight 191.62 _chemical_name_common ; Copper(II)-cyclopropane-1,1-carboxylate ; _chemical_name_systematic ; Copper(II)-cyclopropane-1,1-carboxylate ; _space_group_IT_number 92 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.7940(5) _cell_length_b 6.7940(5) _cell_length_c 11.9557(11) _cell_measurement_reflns_used 616 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.05 _cell_measurement_theta_min 1.65 _cell_volume 551.86(8) _computing_cell_refinement 'IPDS package' _computing_data_collection 'IPDS Package (Stoe & Cie, 1995)' _computing_data_reduction 'IPDS Package' _computing_molecular_graphics 'PLATON 92 (Spek, 1992)' _computing_publication_material 'PLATON 92' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997a)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997b)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 0.15 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type ; STOE Imaging Plate Diffractometer System (IPDS) ; _diffrn_measurement_method rotation _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0187 _diffrn_reflns_av_sigmaI/netI 0.0216 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1070 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_min 3.45 _diffrn_standards_number 'not applicable' _exptl_absorpt_coefficient_mu 3.892 _exptl_absorpt_correction_T_max 0.211 _exptl_absorpt_correction_T_min 0.163 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; (FACEIT, X-Shape, X-Red; Stoe & Cie, 1995) ; _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 2.306 _exptl_crystal_density_meas 2.2 _exptl_crystal_density_method pycnometry _exptl_crystal_description bipyramidal _exptl_crystal_F_000 380 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.4 _refine_diff_density_max 0.362 _refine_diff_density_min -0.259 _refine_ls_abs_structure_details 'Flack (1983)' _refine_ls_abs_structure_Flack -0.02(3) _refine_ls_extinction_coef 0.067(4) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997a)' _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 541 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0195 _refine_ls_R_factor_gt 0.0184 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0477 _reflns_number_gt 522 _reflns_number_total 541 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1210.cif _[local]_cod_data_source_block pet145 _[local]_cod_chemical_formula_sum_orig 'C5 H4 Cu1 O4' _cod_database_code 2008848 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 Cu1 0.23094(4) 0.23094(4) 0.0000 0.01612(18) Uani d S 1 . . Cu O1 0.4727(2) 0.2598(3) 0.08576(13) 0.0224(4) Uani d . 1 . . O O2 0.2995(3) 0.4824(3) 0.17479(13) 0.0244(4) Uani d . 1 . . O C1 0.4541(3) 0.3782(3) 0.16531(18) 0.0170(5) Uani d . 1 . . C C2 0.8164(4) 0.3071(4) 0.2131(2) 0.0264(6) Uani d . 1 . . C H2A 0.8309 0.2662 0.1358 0.032 Uiso calc R 1 . . H H2B 0.9324 0.3677 0.2454 0.032 Uiso calc R 1 . . H C3 0.6144(4) 0.3856(4) 0.2500 0.0171(6) Uani d S 1 . . C 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 0.0174(2) 0.0174(2) 0.0135(2) -0.00156(16) -0.00073(10) 0.00073(10) O1 0.0226(8) 0.0242(9) 0.0205(8) 0.0004(8) -0.0037(7) -0.0086(7) O2 0.0206(9) 0.0283(9) 0.0243(10) 0.0043(7) -0.0062(7) -0.0100(7) C1 0.0185(11) 0.0173(11) 0.0151(10) -0.0045(10) 0.0005(10) -0.0005(9) C2 0.0170(11) 0.0335(16) 0.0287(12) 0.0054(12) -0.0008(10) -0.0067(11) C3 0.0169(9) 0.0169(9) 0.0173(15) -0.0002(12) -0.0026(10) -0.0026(10) 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 O2 4_454 1.9243(17) yes Cu1 O2 5_545 1.9243(17) ? Cu1 O1 . 1.9464(16) yes Cu1 O1 7 1.9464(16) ? O1 C1 . 1.252(3) ? O2 C1 . 1.272(3) ? O2 Cu1 3 1.9243(17) ? C1 C3 . 1.488(3) ? C2 C2 8_665 1.479(6) ? C2 C3 . 1.537(4) ? C3 C1 8_665 1.488(3) ? C3 C2 8_665 1.537(4) ? 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' 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' 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 O2 Cu1 O2 4_454 5_545 91.71(11) yes O2 Cu1 O1 4_454 . 176.07(7) ? O2 Cu1 O1 5_545 . 86.15(7) ? O2 Cu1 O1 4_454 7 86.15(7) ? O2 Cu1 O1 5_545 7 176.07(7) ? O1 Cu1 O1 . 7 96.18(11) yes C1 O1 Cu1 . . 112.31(15) ? C1 O2 Cu1 . 3 128.22(16) ? O1 C1 O2 . . 120.6(2) ? O1 C1 C3 . . 117.7(2) ? O2 C1 C3 . . 121.7(2) ? C2 C2 C3 8_665 . 61.25(12) ? C1 C3 C1 8_665 . 120.8(3) ? C1 C3 C2 8_665 8_665 116.50(16) ? C1 C3 C2 . 8_665 114.79(16) ? C1 C3 C2 8_665 . 114.79(16) ? C1 C3 C2 . . 116.50(16) ? C2 C3 C2 8_665 . 57.5(2) ? _cod_database_fobs_code 2008848