#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$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 loop_ _publ_author_name 'Chen, T.,Y.' 'Vaissermann, J.' 'Ruiz, E.' 'Senateur, J.P.' 'Doppelt, P.' _publ_section_title ; Beta-Diketonate Copper(I) Complexes... ; _journal_name_full 'Chemistry of Materials' _journal_year 2001 _chemical_formula_moiety 'C12 H14 Cu1 F3 O2' _chemical_formula_sum 'C12 H14 Cu F3 O2' _chemical_formula_weight 310.78 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _atom_sites_solution_hydrogens 'located on a difference Fourier map' _atom_sites_solution_primary Direct_Methods _cell_angle_alpha 63.28(4) _cell_angle_beta 71.44(4) _cell_angle_gamma 71.07(5) _cell_formula_units_Z 2 _cell_length_a 6.9184) _cell_length_b 10.654(7) _cell_length_c 10.884(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 238K _cell_measurement_theta_max 14 _cell_measurement_theta_min 13 _cell_volume 663.5(7) _diffrn_ambient_temperature 238K _diffrn_measurement_device ' Enraf-nonius CAD4 ' _diffrn_measurement_method 2\q/\w _diffrn_radiation_monochromator ' graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 2537 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 1 _diffrn_standards_decay_% 31.95 _diffrn_standards_interval_time 3600 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 1.67 _exptl_absorpt_correction_T_max 1.00 _exptl_absorpt_correction_T_min 0.92 _exptl_absorpt_correction_type DIFABS _exptl_absorpt_process_details 'refined from delta-F' _exptl_crystal_colour ' translucent ' _exptl_crystal_density_diffrn 1.56 _exptl_crystal_density_meas ? _exptl_crystal_description ' block ' _exptl_crystal_F_000 316.63 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.68 _refine_diff_density_min -0.88 _refine_ls_goodness_of_fit_obs 0.9909 _refine_ls_hydrogen_treatment ; coordinates refined with an overall isotropic thermal parameter ; _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 1555 _refine_ls_R_factor_obs 0.0521 _refine_ls_shift/esd_max 0.484472 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme ; Chebychev polynomial (Carruthers & Watkin, 1979) ; _refine_ls_wR_factor_obs 0.0632 _reflns_number_observed 1555 _reflns_number_total 2326 _reflns_observed_criterion >3.00\s(I) _[local]_cod_chemical_formula_sum_orig 'C12 H14 Cu1 F3 O2' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_matrix_type' value ' full' changed to 'full' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000087 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-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_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