data_4000086 _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 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 ' None' _symmetry_cell_setting 'Monoclinic ' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 11.498(6) _cell_length_b 16.858(12) _cell_length_c 15.235(3) _cell_angle_alpha 90 _cell_angle_beta 104.90(10) _cell_angle_gamma 90 _cell_volume 2854(6) _chemical_formula_weight 364.75 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13 _cell_measurement_theta_max 13.3 _cell_measurement_temperature 230K _cell_formula_units_Z 8 _exptl_crystal_description ' block ' _exptl_crystal_colour ' yellow ' _exptl_crystal_size_min 0.2 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_max 0.3 _exptl_crystal_density_diffrn 1.70 _exptl_crystal_density_meas ? _exptl_crystal_F_000 1370.86 _exptl_absorpt_coefficient_mu 1.60 _exptl_absorpt_correction_type 'DIFABS' _exptl_absorpt_process_details 'refined from delta-F' _exptl_absorpt_correction_T_min 0.90 _exptl_absorpt_correction_T_max 1.00 _diffrn_standards_interval_time 3600s _diffrn_standards_number 2 _diffrn_standards_decay_% 26.59 _diffrn_ambient_temperature 230K _diffrn_reflns_number 5491 _reflns_number_total 5017 _diffrn_reflns_av_R_equivalents 0.01 _reflns_number_observed 1684 _diffrn_reflns_theta_min 1 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _reflns_observed_criterion >3.00\s(I) _refine_diff_density_min -0.62 _refine_diff_density_max 0.65 _refine_ls_number_reflns 1684 _refine_ls_number_parameters 377 _refine_ls_R_factor_obs 0.0697 _refine_ls_wR_factor_obs 0.0801 _refine_ls_goodness_of_fit_obs 1.0582 _refine_ls_shift/esd_max 0.201666 _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 0.2016(1) 0.4882(1) 0.6180(1) 0.0385 1.0000 Uani CU2 0.0871(1) 0.5091(1) 0.8634(1) 0.0407 1.0000 Uani O1 0.0994(8) 0.5811(5) 0.6147(8) 0.0324 1.0000 Uani O2 0.0724(9) 0.4132(6) 0.6199(9) 0.0472 1.0000 Uani O3 -0.0356(9) 0.5876(6) 0.8739(8) 0.0481 1.0000 Uani O4 -0.0113(9) 0.4166(6) 0.8801(9) 0.0472 1.0000 Uani C1 0.499(2) 0.325(1) 0.635(2) 0.0735 1.0000 Uani C2 0.365(2) 0.345(1) 0.621(2) 0.0586 1.0000 Uani C3 0.352(1) 0.434(1) 0.621(1) 0.0439 1.0000 Uani C4 0.370(1) 0.5019(9) 0.619(1) 0.0356 1.0000 Uani C5 0.435(1) 0.5776(9) 0.620(1) 0.0401 1.0000 Uani C6 0.387(2) 0.646(1) 0.612(2) 0.0582 1.0000 Uani C7 0.575(2) 0.561(1) 0.636(2) 0.0729 1.0000 Uani C11 -0.010(1) 0.5758(8) 0.614(1) 0.0311 1.0000 Uani C12 -0.076(1) 0.511(1) 0.623(1) 0.0345 1.0000 Uani C13 -0.031(1) 0.4326(9) 0.625(1) 0.0358 1.0000 Uani C14 -0.066(2) 0.656(1) 0.617(2) 0.0476 1.0000 Uani C15 -0.116(2) 0.364(1) 0.626(2) 0.0588 1.0000 Uani C16 -0.138(2) 0.5688(9) 0.885(1) 0.0465 1.0000 Uani C17 -0.176(2) 0.491(1) 0.898(1) 0.0552 1.0000 Uani C18 -0.114(1) 0.4227(9) 0.891(1) 0.0394 1.0000 Uani C19 -0.216(1) 0.638(1) 0.891(2) 0.0424 1.0000 Uani C20 -0.177(1) 0.345(1) 0.897(1) 0.0148 1.0000 Uani C21 0.379(2) 0.672(1) 0.866(2) 0.0675 1.0000 Uani C22 0.250(1) 0.647(1) 0.830(2) 0.0463 1.0000 Uani C23 0.234(1) 0.560(1) 0.846(1) 0.0436 1.0000 Uani C24 0.249(1) 0.488(1) 0.851(1) 0.0382 1.0000 Uani C25 0.315(2) 0.411(1) 0.858(1) 0.0466 1.0000 Uani C26 0.256(2) 0.342(1) 0.849(2) 0.0778 1.0000 Uani C27 0.450(2) 0.422(1) 0.876(1) 0.0625 1.0000 Uani F1 -0.015(1) 0.6989(8) 0.690(1) 0.0900 1.0000 Uani F2 -0.059(2) 0.7007(8) 0.552(1) 0.1011 1.0000 Uani F3 -0.1803(9) 0.6551(6) 0.617(1) 0.0704 1.0000 Uani F4 -0.064(1) 0.3173(7) 0.698(1) 0.0865 1.0000 Uani F5 -0.2172(9) 0.3850(7) 0.639(1) 0.0783 1.0000 Uani F6 -0.126(1) 0.3175(9) 0.560(1) 0.1003 1.0000 Uani F7 -0.164(1) 0.6882(7) 0.955(1) 0.0776 1.0000 Uani F8 -0.3231(9) 0.6162(7) 0.902(1) 0.0770 1.0000 Uani F9 -0.240(1) 0.6790(8) 0.813(1) 0.0839 1.0000 Uani F10 -0.113(2) 0.284(1) 0.887(1) 0.062(5) 0.5437 Uiso F11 -0.274(2) 0.334(1) 0.833(2) 0.088(7) 0.5437 Uiso F12 -0.202(2) 0.338(1) 0.977(2) 0.091(7) 0.5437 Uiso F13 -0.192(3) 0.303(2) 0.827(3) 0.12(1) 0.4563 Uiso F14 -0.270(2) 0.350(1) 0.930(2) 0.071(6) 0.4563 Uiso F15 -0.099(2) 0.297(1) 0.964(2) 0.073(6) 0.4563 Uiso