#------------------------------------------------------------------------------ #$Date: 2008-03-16 06:59:57 +0000 (Sun, 16 Mar 2008) $ #$Revision: 274 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003045.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_2003045 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 895 _journal_page_last 906 _chemical_name_systematic ; 4'-chloroformyl-2,4,6-triisopropylbenzophenone ; _chemical_formula_moiety 'C23 H27 Cl1 O2' _chemical_formula_sum 'C23 H27 Cl1 O2' _chemical_formula_structural ? _chemical_formula_weight 370.92 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P c a b ' _symmetry_space_group_name_Hall '-P 2bc -2ac' loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X,-Y+0.5,+Z+0.5 +X,+Y+0.5,-Z+0.5 +X+0.5,-Y,-Z+0.5 -X+0.5,+Y,+Z+0.5 -X+0.5,+Y+0.5,-Z +X+0.5,-Y+0.5,+Z _cell_length_a 17.466(2) _cell_length_b 20.537(2) _cell_length_c 11.749(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4214.4(10) _cell_formula_units_Z 8 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _cell_measurement_temperature 293 _exptl_crystal_description 'Prism' _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.6 _exptl_crystal_size_min 0.6 _exptl_crystal_density_diffrn 1.169 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1584 _exptl_absorpt_coefficient_mu 0.194 _exptl_absorpt_correction_type 'integration' _exptl_absorpt_process_details ;(Coppens, Leiserowitz & Rabinovich, 1965) ; _exptl_absorpt_correction_T_min 0.899 _exptl_absorpt_correction_T_max 0.907 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Rigaku AFC-5' _diffrn_measurement_method \q-2\q _diffrn_reflns_number 3699 _diffrn_reflns_av_R_equivalents 0 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 2.6 _reflns_number_total 3699 _reflns_number_observed 2030 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.076 _refine_ls_wR_factor_obs 0.069 _refine_ls_goodness_of_fit_obs 1.40 _refine_ls_number_reflns 2030 _refine_ls_number_parameters 235 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s ^2^(F) + 0.0009F^2^]' _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.0007 _refine_diff_density_max 0.23 _refine_diff_density_min -0.25 _refine_ls_extinction_method 'None' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _atom_type_scat_source 'International Tables Vol.IV(1974)' _computing_data_collection ; AFC/MSC Diffractometer Control System ; _computing_cell_refinement ; AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993) ; _computing_data_reduction ; CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Cl1 0.44980(10) 0.08480(10) -0.7321(2) 0.1330(10) Uij 0.735 O2 0.7002(2) 0.0936(2) -0.2143(2) 0.1040(10) Uij 1.000 O3 0.36520(10) 0.08610(10) -0.5663(2) 0.1210(10) Uij 1.562 C4 0.8332(2) 0.0800(2) -0.4083(3) 0.0610(10) Uij 1.000 C5 0.9012(2) 0.1018(2) -0.4545(3) 0.068(2) Uij 1.000 C6 0.9211(2) 0.1667(2) -0.4574(3) 0.066(2) Uij 1.000 C7 0.8712(2) 0.2113(2) -0.4088(3) 0.0640(10) Uij 1.000 C8 0.8018(2) 0.1926(2) -0.3611(3) 0.0540(10) Uij 1.000 C9 0.7834(2) 0.1265(2) -0.3624(3) 0.0530(10) Uij 1.000 C10 0.7084(2) 0.1052(2) -0.3149(3) 0.065(2) Uij 1.000 C11 0.6414(2) 0.0988(2) -0.3933(3) 0.0540(10) Uij 1.000 C12 0.5691(2) 0.0867(2) -0.3486(4) 0.070(2) Uij 1.000 C13 0.5064(2) 0.0825(2) -0.4188(5) 0.079(2) Uij 1.000 C14 0.5146(2) 0.0905(2) -0.5350(4) 0.072(2) Uij 1.000 C15 0.5863(2) 0.1019(2) -0.5804(3) 0.069(2) Uij 1.000 C16 0.6491(2) 0.1065(2) -0.5096(3) 0.0610(10) Uij 1.000 C17 0.8146(2) 0.0080(2) -0.4053(4) 0.075(2) Uij 1.000 C18 0.8554(3) -0.0251(2) -0.3069(5) 0.126(3) Uij 1.000 C19 0.8331(4) -0.0274(2) -0.5144(4) 0.122(3) Uij 1.000 C20 0.9943(2) 0.1888(2) -0.5165(5) 0.091(2) Uij 1.000 C21 0.9774(3) 0.2241(3) -0.6263(4) 0.115(2) Uij 1.000 C22 1.0461(3) 0.2248(3) -0.4430(5) 0.120(2) Uij 1.000 C23 0.7480(2) 0.2423(2) -0.3081(3) 0.0650(10) Uij 1.000 C24 0.7498(3) 0.3085(2) -0.3642(4) 0.092(2) Uij 1.000 C25 0.7649(3) 0.2516(3) -0.1825(4) 0.118(2) Uij 1.000 C26 0.4468(3) 0.0865(2) -0.6081(6) 0.121(3) Uij 1.000 H5 0.93510 0.07110 -0.48990 0.10 Uiso 1.000 H7 0.88550 0.25640 -0.40710 0.10 Uiso 1.000 H12 0.56400 0.08200 -0.26760 0.10 Uiso 1.000 H13 0.45680 0.07330 -0.38740 0.10 Uiso 1.000 H15 0.59160 0.10770 -0.66110 0.10 Uiso 1.000 H16 0.69920 0.11480 -0.53990 0.10 Uiso 1.000 H17 0.76050 0.00420 -0.39240 0.15 Uiso 1.000 H18A 0.84140 -0.07020 -0.30190 0.15 Uiso 1.000 H18B 0.84260 -0.00320 -0.23720 0.15 Uiso 1.000 H18C 0.90950 -0.02130 -0.31980 0.15 Uiso 1.000 H19A 0.81910 -0.07250 -0.50940 0.15 Uiso 1.000 H19B 0.88690 -0.02390 -0.53070 0.15 Uiso 1.000 H19C 0.80480 -0.00700 -0.57470 0.15 Uiso 1.000 H20 1.02520 0.15130 -0.53330 0.15 Uiso 1.000 H21A 1.02340 0.23780 -0.66410 0.15 Uiso 1.000 H21B 0.94660 0.26150 -0.60950 0.15 Uiso 1.000 H21C 0.94920 0.19540 -0.67540 0.15 Uiso 1.000 H22A 1.09210 0.23850 -0.48090 0.15 Uiso 1.000 H22B 1.06020 0.19960 -0.37740 0.15 Uiso 1.000 H22C 1.01880 0.26290 -0.41860 0.15 Uiso 1.000 H23 0.69720 0.22480 -0.31370 0.15 Uiso 1.000 H24A 0.71470 0.33870 -0.33020 0.15 Uiso 1.000 H24B 0.73670 0.30350 -0.44310 0.15 Uiso 1.000 H24C 0.80060 0.32600 -0.35860 0.15 Uiso 1.000 H25A 0.72980 0.28180 -0.14840 0.15 Uiso 1.000 H25B 0.81620 0.26770 -0.17400 0.15 Uiso 1.000 H25C 0.76080 0.21030 -0.14460 0.15 Uiso 1.000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.132(2) 0.155(2) 0.111(2) -0.0200(10) -0.0350(10) 0.0150(10) O2 0.108(2) 0.147(3) 0.057(2) -0.029(2) -0.001(2) 0.029(2) O3 0.0520(10) 0.125(2) 0.186(2) -0.0140(10) 0.0100(10) -0.030(2) C4 0.065(2) 0.059(2) 0.060(2) -0.001(2) -0.013(2) 0.005(2) C5 0.064(3) 0.067(3) 0.073(3) 0.009(2) -0.006(2) -0.004(2) C6 0.054(2) 0.071(3) 0.072(3) -0.001(2) -0.003(2) 0.003(2) C7 0.069(3) 0.053(2) 0.071(3) -0.002(2) -0.012(2) 0.001(2) C8 0.053(2) 0.059(2) 0.050(2) -0.004(2) -0.009(2) 0.005(2) C9 0.054(2) 0.058(2) 0.046(2) -0.006(2) -0.007(2) 0.007(2) C10 0.077(3) 0.063(3) 0.056(3) -0.007(2) 0.002(2) 0.006(2) C11 0.061(2) 0.044(2) 0.057(3) -0.002(2) 0.005(2) 0.004(2) C12 0.074(3) 0.063(3) 0.075(3) -0.009(2) 0.019(2) 0.004(2) C13 0.053(3) 0.064(3) 0.120(4) -0.010(2) 0.012(3) 0.002(3) C14 0.064(3) 0.051(2) 0.100(4) 0.000(2) -0.016(3) -0.002(2) C15 0.073(3) 0.066(3) 0.069(3) -0.004(2) -0.005(3) 0.000(2) C16 0.056(2) 0.064(2) 0.063(3) -0.003(2) 0.000(2) 0.002(2) C17 0.090(3) 0.051(2) 0.084(3) 0.000(2) -0.010(3) -0.002(2) C18 0.202(6) 0.065(3) 0.110(4) -0.016(3) -0.036(4) 0.023(3) C19 0.196(6) 0.073(3) 0.097(4) -0.008(4) -0.016(4) -0.015(3) C20 0.067(3) 0.105(4) 0.101(4) -0.018(3) 0.003(3) 0.005(3) C21 0.112(4) 0.146(5) 0.088(4) -0.047(4) 0.008(3) 0.010(4) C22 0.092(4) 0.154(5) 0.114(4) -0.041(4) -0.012(3) 0.011(4) C23 0.071(3) 0.062(2) 0.062(2) 0.007(2) -0.001(2) 0.004(2) C24 0.118(4) 0.068(3) 0.089(3) 0.023(3) 0.002(3) 0.002(3) C25 0.160(5) 0.131(4) 0.064(3) 0.052(4) -0.011(3) -0.013(3) C26 0.103(4) 0.072(3) 0.189(7) -0.002(3) -0.075(4) -0.006(4)