#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003040.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_2003040 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 1998 _journal_volume B54 _journal_page_first 895 _journal_page_last 906 _chemical_name_systematic ; 3'-methoxycarbonyl-2,4,6-triisopropylbenzophenone ; _chemical_formula_moiety 'C24 H30 O3' _chemical_formula_sum 'C24 H30 O3' _chemical_formula_structural ? _chemical_formula_weight 366.50 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z -X+0.5,+Y+0.5,-Z+0.5 +X+0.5,-Y+0.5,+Z+0.5 _cell_length_a 11.2740(10) _cell_length_b 13.348(2) _cell_length_c 14.7860(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.670(10) _cell_angle_gamma 90.00 _cell_volume 2214.2(4) _cell_formula_units_Z 4 _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 'Colourless' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.4 _exptl_crystal_density_diffrn 1.099 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 0.071 _exptl_absorpt_correction_type 'none' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 4105 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_decay_% 0 _reflns_number_total 3895 _reflns_number_observed 1797 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.077 _refine_ls_wR_factor_obs 0.071 _refine_ls_goodness_of_fit_obs 1.27 _refine_ls_number_reflns 1797 _refine_ls_number_parameters 244 _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 0.0004 _refine_diff_density_max 0.21 _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)' ; AFC/MSC Diffractometer Control System ; ; AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993) ; ; 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 O1 0.3865(2) 0.0521(2) 0.2308(2) 0.1000(10) Uij 1.000 O2 0.8574(2) 0.2707(3) 0.1306(2) 0.102(2) Uij 1.000 O3 0.9943(2) 0.1651(2) 0.1930(2) 0.1100(10) Uij 1.000 C4 0.3972(3) 0.2934(4) 0.2278(3) 0.070(2) Uij 1.000 C5 0.3552(3) 0.3825(4) 0.1882(4) 0.082(2) Uij 1.000 C6 0.3378(3) 0.3929(4) 0.0949(4) 0.085(2) Uij 1.000 C7 0.3615(3) 0.3128(4) 0.0413(3) 0.077(2) Uij 1.000 C8 0.4039(3) 0.2225(3) 0.0777(3) 0.063(2) Uij 1.000 C9 0.4206(3) 0.2132(3) 0.1716(3) 0.061(2) Uij 1.000 C10 0.4602(3) 0.1139(3) 0.2119(3) 0.070(2) Uij 1.000 C11 0.5901(3) 0.0906(3) 0.2277(3) 0.0610(10) Uij 1.000 C12 0.6258(3) 0.0026(3) 0.2730(3) 0.073(2) Uij 1.000 C13 0.7454(4) -0.0216(3) 0.2868(3) 0.085(2) Uij 1.000 C14 0.8295(3) 0.0411(4) 0.2559(3) 0.080(2) Uij 1.000 C15 0.7957(3) 0.1284(3) 0.2102(3) 0.064(2) Uij 1.000 C16 0.6756(3) 0.1531(3) 0.1965(2) 0.0600(10) Uij 1.000 C17 0.4149(4) 0.2820(3) 0.3311(3) 0.093(2) Uij 1.000 C18 0.5214(7) 0.3329(8) 0.3717(4) 0.269(6) Uij 1.000 C19 0.3098(5) 0.3119(5) 0.3775(4) 0.172(3) Uij 1.000 C20 0.2880(4) 0.4891(5) 0.0537(5) 0.136(3) Uij 1.000 C21 0.1606(4) 0.4920(4) 0.0339(3) 0.115(2) Uij 1.000 C22 0.3563(6) 0.5707(5) 0.0589(6) 0.204(5) Uij 1.000 C23 0.4254(3) 0.1347(3) 0.0158(3) 0.079(2) Uij 1.000 C24 0.3105(4) 0.0802(4) -0.0148(4) 0.128(3) Uij 1.000 C25 0.4902(5) 0.1637(4) -0.0660(4) 0.141(3) Uij 1.000 C26 0.8827(3) 0.1972(4) 0.1733(3) 0.078(2) Uij 1.000 C27 1.0864(4) 0.2272(5) 0.1605(4) 0.155(3) Uij 1.000 H5 0.33830 0.43790 0.22620 0.10 Uiso 1.000 H7 0.34710 0.31890 -0.02350 0.10 Uiso 1.000 H12 0.56610 -0.04010 0.29450 0.10 Uiso 1.000 H13 0.77020 -0.08200 0.31850 0.10 Uiso 1.000 H14 0.91270 0.02450 0.26470 0.10 Uiso 1.000 H16 0.65190 0.21410 0.16540 0.10 Uiso 1.000 H17 0.42610 0.21190 0.34400 0.15 Uiso 1.000 H18A 0.53330 0.32250 0.43620 0.15 Uiso 1.000 H18B 0.51020 0.40290 0.35880 0.15 Uiso 1.000 H18C 0.58970 0.30960 0.34390 0.15 Uiso 1.000 H19A 0.32160 0.30160 0.44200 0.15 Uiso 1.000 H19B 0.24200 0.27400 0.35240 0.15 Uiso 1.000 H19C 0.29550 0.38170 0.36490 0.15 Uiso 1.000 H20 0.32200 0.49800 -0.00270 0.15 Uiso 1.000 H21A 0.13000 0.55280 0.00570 0.15 Uiso 1.000 H21B 0.12660 0.48310 0.09040 0.15 Uiso 1.000 H21C 0.13770 0.43660 -0.00550 0.15 Uiso 1.000 H22A 0.32570 0.63150 0.03080 0.15 Uiso 1.000 H22B 0.42820 0.55410 0.03250 0.15 Uiso 1.000 H22C 0.37540 0.58430 0.12250 0.15 Uiso 1.000 H23 0.47630 0.08810 0.05040 0.15 Uiso 1.000 H24A 0.32440 0.02340 -0.05220 0.15 Uiso 1.000 H24B 0.25950 0.12680 -0.04950 0.15 Uiso 1.000 H24C 0.27190 0.05840 0.03670 0.15 Uiso 1.000 H25A 0.50400 0.10690 -0.10330 0.15 Uiso 1.000 H25B 0.56520 0.19450 -0.04590 0.15 Uiso 1.000 H25C 0.44130 0.21130 -0.10120 0.15 Uiso 1.000 H27A 1.16690 0.20420 0.17420 0.15 Uiso 1.000 H27B 1.07910 0.29190 0.18770 0.15 Uiso 1.000 H27C 1.07060 0.23330 0.09570 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 O1 0.063(2) 0.102(2) 0.141(3) -0.015(2) 0.026(2) 0.040(2) O2 0.063(2) 0.097(3) 0.146(3) -0.008(2) 0.022(2) 0.016(2) O3 0.045(2) 0.139(3) 0.145(3) 0.000(2) 0.008(2) 0.005(2) C4 0.044(2) 0.083(3) 0.083(4) -0.012(2) 0.015(2) 0.000(3) C5 0.052(2) 0.074(3) 0.119(4) 0.001(2) 0.023(3) 0.000(3) C6 0.048(2) 0.082(4) 0.127(5) 0.005(2) 0.014(3) 0.027(4) C7 0.051(2) 0.094(4) 0.090(4) 0.006(2) 0.004(2) 0.020(3) C8 0.043(2) 0.075(3) 0.073(3) -0.001(2) 0.010(2) 0.012(3) C9 0.033(2) 0.073(3) 0.079(3) -0.001(2) 0.014(2) 0.014(3) C10 0.052(2) 0.081(3) 0.077(3) -0.008(2) 0.016(2) 0.006(3) C11 0.052(2) 0.067(3) 0.064(3) 0.001(2) 0.008(2) 0.006(2) C12 0.070(3) 0.078(3) 0.075(3) 0.000(2) 0.009(2) 0.016(3) C13 0.083(3) 0.075(3) 0.097(4) 0.014(3) -0.008(3) 0.012(3) C14 0.054(2) 0.088(4) 0.095(3) 0.013(3) -0.007(2) -0.007(3) C15 0.047(2) 0.072(3) 0.070(3) 0.001(2) 0.002(2) -0.006(2) C16 0.048(2) 0.064(3) 0.068(3) -0.001(2) 0.004(2) 0.005(2) C17 0.084(3) 0.100(4) 0.091(4) -0.008(3) 0.023(3) -0.009(3) C18 0.219(7) 0.501(15) 0.089(5) -0.216(9) -0.017(4) 0.023(7) C19 0.142(5) 0.255(8) 0.115(5) 0.011(5) 0.058(4) -0.005(5) C20 0.069(3) 0.107(5) 0.243(7) 0.010(3) 0.011(4) 0.078(5) C21 0.075(3) 0.124(5) 0.152(5) 0.032(3) 0.000(3) 0.040(4) C22 0.161(6) 0.091(5) 0.368(11) -0.013(4) -0.093(6) 0.072(6) C23 0.062(2) 0.092(3) 0.081(3) -0.008(2) 0.014(2) -0.004(3) C24 0.085(3) 0.134(5) 0.154(5) -0.015(3) 0.007(3) -0.043(4) C25 0.159(5) 0.127(4) 0.133(5) -0.016(4) 0.075(4) -0.011(4) C26 0.045(2) 0.090(4) 0.094(4) -0.001(3) 0.011(2) -0.020(3) C27 0.050(3) 0.213(6) 0.201(6) -0.032(3) 0.032(3) 0.002(5)