#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/5/5000341.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_5000341 ## 'minor manual editing of SDT2CIF v. 1.2 BETA output' _chemical_formula_sum 'C22 H12 Cu N10 O6' _[local]_cod_chemical_formula_sum_orig 'C22 H12 Cu1 N10 O6' _chemical_formula_moiety ? _chemical_formula_weight 575.947 _cell_length_a 8.897(4) _cell_length_b 10.178(5) _cell_length_c 6.833(3) _cell_angle_alpha 104.47(3) _cell_angle_beta 103.31(3) _cell_angle_gamma 109.22(2) _cell_volume 531.7(5) _cell_formula_units_Z 1 _cell_measurement_reflns_used 62 _cell_measurement_theta_min 9.63 _cell_measurement_theta_max 11.39 _cell_measurement_temperature 105 _exptl_crystal_colour green _exptl_crystal_description multifaceted _exptl_crystal_size_max .25 _exptl_crystal_size_mid .25 _exptl_crystal_size_min .25 _exptl_crystal_density_diffrn 1.799 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 291 _exptl_absorpt_coefficient_mu 1.0971 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_ambient_temperature 105 _diffrn_measurement_device_type 'refurbished Picker diffractometer' _diffrn_measurement_method '\q/2\q scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 1930 _diffrn_reflns_av_R_equivalents 0.017 _diffrn_reflns_theta_min 3.25697 _diffrn_reflns_theta_max 25.0026 _diffrn_reflns_theta_full 0 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 0 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 8 _diffrn_standards_number 4 _diffrn_standards_decay_% 6.2 _diffrn_standards_interval_count 300 _reflns_number_total 1872 _reflns_number_gt 1489 _reflns_threshold_expression F^2^>2.33\s(F^2^) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source CU Cu 0.263 1.266 'International Tables Vol. IV (1974) Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B' N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B' C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B' H H 0 0 'International Tables Vol. IV (1974) Table 2.2B' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_reflns 1412 _refine_ls_number_parameters 203 _refine_ls_hydrogen_treatment ? _refine_ls_extinction_coef 0.0000022(4) _refine_ls_extinction_method Zachariasen _refine_ls_extinction_expression ; Larson, A. C. (1967). Acta Cryst. 23, p. 664. Eq. (3) ; _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack ? _refine_ls_weighting_scheme calc _refine_ls_weighting_details w^-1^=\s^2^(F)+(.03F)^2^ _refine_ls_R_factor_gt 0.0389 _refine_ls_wR_factor_ref 0.0356 _refine_ls_goodness_of_fit_ref 1.5076 _refine_ls_shift/su_max 0.0405 _refine_diff_density_max 0.59 _refine_diff_density_min -0.46 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_disorder_group _atom_site_disorder_assembly CU1 CU 1 1 1 0.0149(3) Uani 1 0 . N2 N 0.8475(3) 1.0475(3) 1.1487(4) 0.0142(12) Uani 1 0 . C3 C 0.7828(4) 0.9874(4) 1.2784(5) 0.0171(15) Uani 1 0 . C4 C 0.6603(4) 1.0191(4) 1.3510(5) 0.0173(15) Uani 1 0 . C5 C 0.5993(4) 1.1161(4) 1.2867(6) 0.0183(15) Uani 1 0 . C6 C 0.6669(4) 1.1806(4) 1.1529(5) 0.0153(14) Uani 1 0 . C7 C 0.6399(4) 1.2829(4) 1.0494(5) 0.0169(14) Uani 1 0 . C8 C 0.7498(4) 1.3075(3) 0.9221(5) 0.0154(14) Uani 1 0 . C9 C 0.7829(4) 1.3942(4) 0.7955(5) 0.0176(15) Uani 1 0 . C10 C 0.9093(4) 1.3905(4) 0.7119(6) 0.0189(15) Uani 1 0 . C11 C 0.9959(4) 1.3021(4) 0.7499(6) 0.0186(15) Uani 1 0 . N12 N 0.9635(3) 1.2144(3) 0.8661(4) 0.0171(12) Uani 1 0 . C13 C 0.8420(4) 1.2201(3) 0.9493(5) 0.0139(13) Uani 1 0 . C14 C 0.7889(4) 1.1422(3) 1.0870(5) 0.0152(14) Uani 1 0 . N15 N 0.5194(3) 1.3308(3) 1.0545(4) 0.0164(12) Uani 1 0 . N16 N 0.4131(4) 1.3689(3) 1.0563(5) 0.0264(15) Uani 1 0 . O17 O 1.2126(3) 1.1230(2) 1.2579(4) 0.0235(11) Uani 1 0 . N18 N 1.2493(3) 1.2524(3) 1.3939(4) 0.0167(13) Uani 1 0 . O19 O 1.1632(3) 1.3224(3) 1.3561(4) 0.0241(11) Uani 1 0 . O20 O 1.3728(3) 1.3010(3) 1.5604(4) 0.0326(12) Uani 1 0 . H1 H 0.814(4) 0.928(4) 1.308(5) 0.018(10) Uiso 1 0 . H2 H 0.611(4) 0.962(4) 1.436(6) 0.032(10) Uiso 1 0 . H3 H 0.536(5) 1.140(4) 1.330(6) 0.023(10) Uiso 1 0 . H4 H 0.726(4) 1.451(4) 0.774(5) 0.018(9) Uiso 1 0 . H5 H 0.936(4) 1.446(4) 0.634(6) 0.024(10) Uiso 1 0 . H6 H 1.077(4) 1.306(4) 0.705(5) 0.019(9) Uiso 1 0 . _cod_database_code 5000341