#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/4/4000087.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_4000087 _journal_name_full 'Chemistry of Materials' _journal_year 2001 _publ_section_title ; Beta-Diketonate Copper(I) Complexes... ; loop_ _publ_author_name 'Chen, T.,Y.' 'Vaissermann, J.' 'Ruiz, E.' 'Senateur, J.P.' 'Doppelt, P.' _chemical_formula_sum 'C12 H14 Cu F3 O2' _[local]_cod_chemical_formula_sum_orig 'C12 H14 Cu1 F3 O2' _chemical_formula_moiety 'C12 H14 Cu1 F3 O2' _diffrn_radiation_monochromator ' graphite' _diffrn_measurement_device ' Enraf-nonius CAD4 ' _refine_ls_matrix_type ' full' _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _atom_sites_solution_primary 'Direct_Methods' _atom_sites_solution_hydrogens 'located on a difference Fourier map' _refine_ls_hydrogen_treatment ; coordinates refined with an overall isotropic thermal parameter ; _cell_length_a 6.9184) _cell_length_b 10.654(7) _cell_length_c 10.884(3) _cell_angle_alpha 63.28(4) _cell_angle_beta 71.44(4) _cell_angle_gamma 71.07(5) _cell_volume 663.5(7) _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _chemical_formula_weight 310.78 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13 _cell_measurement_theta_max 14 _cell_measurement_temperature 238K _cell_formula_units_Z 2 _exptl_crystal_description ' block ' _exptl_crystal_colour ' translucent ' _exptl_crystal_size_min 0.05 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_max 0.4 _exptl_crystal_density_diffrn 1.56 _exptl_crystal_density_meas ? _exptl_crystal_F_000 316.63 _exptl_absorpt_coefficient_mu 1.67 _exptl_absorpt_correction_type 'DIFABS' _exptl_absorpt_process_details 'refined from delta-F' _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _diffrn_standards_decay_% 31.95 _diffrn_ambient_temperature 238K _diffrn_reflns_number 2537 _reflns_number_total 2326 _diffrn_reflns_av_R_equivalents 0.02 _reflns_number_observed 1555 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.88 _refine_diff_density_max 0.68 _refine_ls_number_reflns 1555 _refine_ls_number_parameters 206 _refine_ls_R_factor_obs 0.0521 _refine_ls_wR_factor_obs 0.0632 _refine_ls_goodness_of_fit_obs 0.9909 _refine_ls_shift/esd_max 0.484472 _refine_ls_structure_factor_coef 'F' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method 2\q/\w loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type CU1 0.2622(1) 0.32815(7) 0.14714(7) 0.0394 1.0000 Uani O1 0.1677(7) 0.5211(4) 0.1459(4) 0.0453 1.0000 Uani O2 0.3343(6) 0.3884(4) -0.0555(4) 0.0441 1.0000 Uani C1 0.423(1) -0.1409(8) 0.295(1) 0.0611 1.0000 Uani C2 0.401(1) 0.0095(7) 0.1844(8) 0.0560 1.0000 Uani C3 0.3179(9) 0.1206(6) 0.2464(6) 0.0418 1.0000 Uani C4 0.2471(8) 0.1763(5) 0.3330(5) 0.0371 1.0000 Uani C5 0.1731(9) 0.1827(6) 0.4715(6) 0.0425 1.0000 Uani C6 0.105(1) 0.3065(8) 0.4869(8) 0.0577 1.0000 Uani C7 0.184(1) 0.0407(8) 0.5920(7) 0.0582 1.0000 Uani C11 0.1686(8) 0.6291(5) 0.0332(5) 0.0362 1.0000 Uani C12 0.234(1) 0.6360(6) -0.1018(6) 0.0442 1.0000 Uani C13 0.3108(9) 0.5174(6) -0.1403(5) 0.0379 1.0000 Uani C14 0.087(1) 0.7693(6) 0.0566(6) 0.0468 1.0000 Uani C15 0.377(1) 0.5430(8) -0.2933(7) 0.0536 1.0000 Uani F11 0.1950(7) 0.7788(5) 0.1303(6) 0.0748 1.0000 Uani F12 -0.1041(7) 0.7791(5) 0.1304(6) 0.0752 1.0000 Uani F13 0.087(1) 0.8864(5) -0.0586(5) 0.0843 1.0000 Uani H11 0.46(1) -0.187(9) 0.244(9) 0.077(7) 1.0000 Uiso H12 0.52(1) -0.158(8) 0.358(8) 0.077(7) 1.0000 Uiso H13 0.30(1) -0.149(9) 0.355(9) 0.077(7) 1.0000 Uiso H21 0.54(1) 0.018(8) 0.135(8) 0.077(7) 1.0000 Uiso H22 0.28(1) 0.024(8) 0.134(8) 0.077(7) 1.0000 Uiso H61 0.06(1) 0.310(8) 0.572(8) 0.077(7) 1.0000 Uiso H62 0.09(1) 0.388(9) 0.412(9) 0.077(7) 1.0000 Uiso H71 0.15(1) 0.069(9) 0.662(9) 0.077(7) 1.0000 Uiso H72 0.30(1) -0.018(9) 0.591(8) 0.077(7) 1.0000 Uiso H73 0.12(1) -0.019(9) 0.587(8) 0.077(7) 1.0000 Uiso H121 0.20(1) 0.703(9) -0.141(9) 0.077(7) 1.0000 Uiso H151 0.34(1) 0.639(9) -0.358(8) 0.077(7) 1.0000 Uiso H152 0.54(1) 0.480(8) -0.314(8) 0.077(7) 1.0000 Uiso H153 0.30(1) 0.497(9) -0.313(8) 0.077(7) 1.0000 Uiso