#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003791.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003791 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 1520 _journal_page_last 1522 _publ_section_title ; Bis(cupferronato)copper(II), [Cu(C~6~H~5~N~2~O~2~)~2~] ; _chemical_formula_moiety '[Cu (C6 H5 N2 O2)2 ]' _chemical_formula_sum 'C12 H10 Cu N4 O4' _chemical_formula_structural '(C6 H5 N2 O2)2 Cu' _chemical_formula_weight 337.78 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 8.4180(10) _cell_length_b 5.6760(10) _cell_length_c 13.403(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.810(10) _cell_angle_gamma 90.00 _cell_volume 638.1(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 4.71 _cell_measurement_theta_max 13.27 _exptl_absorpt_coefficient_mu 1.657 _cell_measurement_temperature 300 _exptl_crystal_description pyramid _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_colour 'dark red' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4 ' _diffrn_measurement_method '\q/2\q scan' _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.8717 _exptl_absorpt_correction_T_max 0.9999 _diffrn_reflns_number 2229 _reflns_number_total 1116 _reflns_number_observed 888 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_theta_max 24.96 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 3.3 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0292 _refine_ls_wR_factor_obs 0.0617 _refine_ls_wR_factor_all 0.0632 _refine_ls_goodness_of_fit_obs 2.558 _refine_ls_goodness_of_fit_all 2.308 _refine_ls_number_reflns 1116 _refine_ls_number_parameters 98 _refine_ls_hydrogen_treatment geom _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.004 _refine_diff_density_max 0.456 _refine_diff_density_min -0.177 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0020 0.0020 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0040 0.0030 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0080 0.0060 'Cu' 'Cu' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2630 1.2660 ## 'Enraf-Nonius Structure Determination Package (Frenz, 1985)' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu1 1 0.5000 0.0000 0.0000 0.0428(2) N2 1 0.3265(2) 0.3724(5) -0.0531(2) 0.0390(5) O2 1 0.4501(2) 0.2609(4) -0.08477(15) 0.0468(5) O1 1 0.3324(2) 0.1291(4) 0.0696(2) 0.0522(5) N1 1 0.2638(3) 0.3102(5) 0.0262(2) 0.0485(7) C1 1 0.2634(3) 0.5710(5) -0.1102(2) 0.0387(7) C2 1 0.3195(3) 0.6143(7) -0.2021(2) 0.0496(7) H2A 1 0.3951(3) 0.5162(7) -0.2272(2) 0.058(4) C3 1 0.2609(3) 0.8057(6) -0.2554(2) 0.0558(9) H3A 1 0.2994(3) 0.8395(6) -0.3169(2) 0.058(4) C6 1 0.1478(3) 0.7122(6) -0.0739(2) 0.0483(8) H6A 1 0.1092(3) 0.6801(6) -0.0123(2) 0.058(4) C4 1 0.1468(3) 0.9485(6) -0.2203(3) 0.0533(9) H4A 1 0.1078(3) 1.0773(6) -0.2577(3) 0.058(4) C5 1 0.0909(3) 0.8993(7) -0.1296(2) 0.0516(8) H5A 1 0.0129(3) 0.9950(7) -0.1057(2) 0.058(4) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Cu1 0.0458(3) 0.0014(3) 0.0039(2) 0.0418(3) 0.0044(3) 0.0409(3) N2 0.0404(11) -0.0016(11) 0.0072(10) 0.0403(14) -0.0020(14) 0.0371(13) O2 0.0449(10) 0.0115(9) 0.0113(8) 0.0502(12) 0.0085(12) 0.0467(12) O1 0.0619(11) 0.0099(11) 0.0122(9) 0.0537(13) 0.0147(14) 0.0424(12) N1 0.0562(13) 0.0032(12) 0.0111(11) 0.049(2) 0.0027(15) 0.041(2) C1 0.0381(13) -0.0026(11) -0.0003(11) 0.040(2) -0.0014(15) 0.038(2) C2 0.0493(15) 0.010(2) 0.0090(13) 0.057(2) 0.006(2) 0.044(2) C3 0.062(2) 0.004(2) 0.0064(14) 0.062(2) 0.015(2) 0.044(2) C6 0.053(2) 0.0028(14) 0.0075(13) 0.049(2) -0.006(2) 0.043(2) C4 0.056(2) 0.0055(14) -0.0065(14) 0.046(2) 0.006(2) 0.055(2) C5 0.053(2) 0.013(2) 0.0026(14) 0.048(2) -0.004(2) 0.053(2) _cod_database_code 2003791