#------------------------------------------------------------------------------ #$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/30/2003038.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003038 loop_ _publ_author_name 'Fukushima, S.' 'Ito, Y.' 'Hosomi, H.' 'Ohba, S.' _publ_section_title ; Structures and Photoreactivities of 2,4,6-Triisopropylbenzophenones ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 895 _journal_page_last 906 _journal_paper_doi 10.1107/S0108768198005515 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C23 H30 O2' _chemical_formula_sum 'C23 H30 O2' _chemical_formula_weight 338.49 _chemical_name_systematic ; 3'-methoxy-2,4,6-triisopropylbenzophenone ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_type_scat_source 'International Tables Vol.IV(1974)' _cell_angle_alpha 90.00 _cell_angle_beta 91.61(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.765(3) _cell_length_b 17.292(4) _cell_length_c 11.228(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 15 _cell_measurement_theta_min 10 _cell_volume 2089.2(11) _computing_cell_refinement ; AFC/MSC Diffractometer Control System (Rigaku Corporation, 1993) ; _computing_data_collection ' AFC/MSC Diffractometer Control System' _computing_data_reduction 'local programs' _computing_molecular_graphics CRYSTAN-GM _computing_publication_material CRYSTAN-GM _computing_structure_refinement CRYSTAN-GM _computing_structure_solution ' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)' _diffrn_measurement_device_type 'Rigaku AFC-5' _diffrn_measurement_method \q-2\q _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.020 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3895 _diffrn_reflns_theta_max 25.0 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.076 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 736 _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _refine_diff_density_max 0.18 _refine_diff_density_min -0.20 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_obs 1.18 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_number_parameters 226 _refine_ls_number_reflns 2155 _refine_ls_R_factor_obs 0.066 _refine_ls_shift/esd_max 0.01 _refine_ls_shift/esd_mean 0.0007 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w=1/[\s ^2^(F) + 0.0009F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.063 _reflns_number_observed 2155 _reflns_number_total 3688 _reflns_threshold_expression '|F~o~| > 3\s(|F~o~|)' _cod_data_source_file oa0012.cif _cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 25 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 2089.3(11) _cod_original_sg_symbol_H-M 'P 21/n ' _cod_database_code 2003038 _cod_database_fobs_code 2003038 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 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 0.0680(10) 0.0980(10) 0.0500(10) 0.0260(10) 0.0050(10) 0.0040(10) O2 0.0590(10) 0.1040(10) 0.097(2) 0.0280(10) 0.0050(10) -0.0020(10) C3 0.0600(10) 0.048(2) 0.0590(10) 0.0010(10) 0.0010(10) 0.0020(10) C4 0.063(2) 0.0480(10) 0.068(2) 0.0090(10) -0.0030(10) 0.0000(10) C5 0.0600(10) 0.057(2) 0.0600(10) 0.0130(10) -0.0020(10) -0.0010(10) C6 0.0520(10) 0.056(2) 0.068(2) 0.0020(10) -0.0050(10) -0.0040(10) C7 0.0540(10) 0.0500(10) 0.0580(10) 0.0020(10) -0.0020(10) 0.0000(10) C8 0.0450(10) 0.054(2) 0.0470(10) 0.0040(10) 0.0020(10) 0.0020(10) C9 0.0550(10) 0.0520(10) 0.0530(10) 0.0020(10) 0.0000(10) 0.0030(10) C10 0.0500(10) 0.0530(10) 0.0520(10) -0.0010(10) 0.0070(10) 0.0000(10) C11 0.0470(10) 0.0510(10) 0.0560(10) -0.0030(10) 0.0040(10) -0.0020(10) C12 0.0480(10) 0.057(2) 0.075(2) -0.0020(10) 0.0070(10) -0.0040(10) C13 0.080(2) 0.078(2) 0.082(2) 0.013(2) 0.032(2) 0.002(2) C14 0.113(2) 0.100(2) 0.058(2) 0.014(2) 0.033(2) 0.011(2) C15 0.078(2) 0.088(2) 0.056(2) 0.0190(10) 0.0110(10) 0.0150(10) C16 0.071(2) 0.054(2) 0.080(2) -0.0090(10) -0.0070(10) -0.0020(10) C17 0.122(3) 0.146(3) 0.107(2) -0.071(2) 0.001(2) 0.019(2) C18 0.126(3) 0.124(3) 0.108(2) -0.046(2) 0.003(2) -0.041(2) C19 0.062(2) 0.068(2) 0.090(2) 0.0160(10) -0.0090(10) -0.0050(10) C20 0.069(2) 0.112(3) 0.147(3) 0.014(2) 0.014(2) 0.002(2) C21 0.119(3) 0.120(3) 0.094(2) 0.052(2) -0.037(2) -0.014(2) C22 0.062(2) 0.0450(10) 0.089(2) -0.0020(10) -0.0070(10) -0.0060(10) C23 0.104(2) 0.065(2) 0.165(3) -0.010(2) 0.023(2) 0.012(2) C24 0.196(4) 0.075(2) 0.115(3) 0.032(2) -0.035(3) -0.030(2) C25 0.089(2) 0.147(3) 0.103(2) 0.053(2) -0.025(2) -0.006(2) 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 0.71920(10) 0.26420(10) 0.95820(10) 0.0721(7) Uani 1.000 O2 1.1053(2) 0.12790(10) 0.8249(2) 0.0866(8) Uani 1.000 C3 0.5924(2) 0.38850(10) 0.7998(2) 0.0556(9) Uani 1.000 C4 0.4802(2) 0.42260(10) 0.7687(2) 0.0599(9) Uani 1.000 C5 0.3773(2) 0.37980(10) 0.7311(2) 0.0588(9) Uani 1.000 C6 0.3910(2) 0.30090(10) 0.7178(2) 0.0588(9) Uani 1.000 C7 0.5018(2) 0.26300(10) 0.7486(2) 0.0538(8) Uani 1.000 C8 0.6013(2) 0.30750(10) 0.7929(2) 0.0487(8) Uani 1.000 C9 0.7130(2) 0.26830(10) 0.8495(2) 0.0535(8) Uani 1.000 C10 0.8157(2) 0.23730(10) 0.7776(2) 0.0514(8) Uani 1.000 C11 0.9107(2) 0.19800(10) 0.8375(2) 0.0515(8) Uani 1.000 C12 1.0086(2) 0.16820(10) 0.7747(2) 0.0602(9) Uani 1.000 C13 1.0122(3) 0.1779(2) 0.6531(3) 0.0800(10) Uani 1.000 C14 0.9181(3) 0.2169(2) 0.5943(2) 0.0900(10) Uani 1.000 C15 0.8184(2) 0.2470(2) 0.6555(2) 0.0740(10) Uani 1.000 C16 0.7049(2) 0.43730(10) 0.8388(2) 0.0684(9) Uani 1.000 C17 0.7497(3) 0.4862(2) 0.7375(3) 0.125(2) Uani 1.000 C18 0.6813(3) 0.4869(2) 0.9459(3) 0.120(2) Uani 1.000 C19 0.2534(2) 0.4199(2) 0.7080(2) 0.0740(10) Uani 1.000 C20 0.1544(3) 0.3889(2) 0.7870(3) 0.1090(10) Uani 1.000 C21 0.2116(3) 0.4171(2) 0.5797(3) 0.1110(10) Uani 1.000 C22 0.5135(2) 0.17520(10) 0.7377(2) 0.0656(9) Uani 1.000 C23 0.4343(3) 0.1340(2) 0.8270(3) 0.1110(10) Uani 1.000 C24 0.4833(4) 0.1476(2) 0.6118(3) 0.129(2) Uani 1.000 C25 1.1037(3) 0.1126(2) 0.9478(3) 0.113(2) Uani 1.000 H4 0.47240 0.47780 0.77480 0.10 Uiso 1.000 H6 0.32190 0.27140 0.68660 0.10 Uiso 1.000 H11 0.90890 0.19140 0.92240 0.10 Uiso 1.000 H13 1.07980 0.15710 0.60930 0.10 Uiso 1.000 H14 0.92220 0.22390 0.50970 0.10 Uiso 1.000 H15 0.75230 0.27380 0.61390 0.10 Uiso 1.000 H16 0.77090 0.40290 0.86290 0.15 Uiso 1.000 H17A 0.82140 0.51570 0.76240 0.15 Uiso 1.000 H17B 0.68370 0.52060 0.71330 0.15 Uiso 1.000 H17C 0.77000 0.45380 0.67130 0.15 Uiso 1.000 H18A 0.75310 0.51640 0.97090 0.15 Uiso 1.000 H18B 0.65660 0.45420 1.01020 0.15 Uiso 1.000 H18C 0.61440 0.52150 0.92550 0.15 Uiso 1.000 H19 0.26310 0.47410 0.72490 0.15 Uiso 1.000 H20A 0.07620 0.41450 0.77360 0.15 Uiso 1.000 H20B 0.18020 0.39510 0.86890 0.15 Uiso 1.000 H20C 0.14460 0.33480 0.77010 0.15 Uiso 1.000 H21A 0.13330 0.44270 0.56630 0.15 Uiso 1.000 H21B 0.20400 0.36380 0.55670 0.15 Uiso 1.000 H21C 0.27360 0.44130 0.53250 0.15 Uiso 1.000 H22 0.59880 0.16120 0.75300 0.15 Uiso 1.000 H23A 0.44290 0.07890 0.82050 0.15 Uiso 1.000 H23B 0.34900 0.14800 0.81170 0.15 Uiso 1.000 H23C 0.45840 0.15000 0.90620 0.15 Uiso 1.000 H24A 0.49190 0.09250 0.60530 0.15 Uiso 1.000 H24B 0.53700 0.17240 0.55670 0.15 Uiso 1.000 H24C 0.39890 0.16200 0.59280 0.15 Uiso 1.000 H25A 1.17120 0.08440 0.98490 0.15 Uiso 1.000 H25B 1.02920 0.08390 0.96150 0.15 Uiso 1.000 H25C 1.09890 0.16150 0.98790 0.15 Uiso 1.000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C12 O2 C25 118.2(3) yes C4 C3 C8 118.2(2) yes C4 C3 C16 121.1(3) yes C8 C3 C16 120.7(2) yes C3 C4 C5 122.3(3) yes C4 C5 C6 118.2(3) yes C4 C5 C19 119.9(3) yes C6 C5 C19 121.9(3) yes C5 C6 C7 122.0(3) yes C6 C7 C8 118.0(2) yes C6 C7 C22 121.2(2) yes C8 C7 C22 120.7(2) yes C3 C8 C7 121.0(2) yes C3 C8 C9 118.7(2) yes C7 C8 C9 119.8(2) yes O1 C9 C8 117.9(2) yes O1 C9 C10 120.0(2) yes C8 C9 C10 122.0(2) yes C9 C10 C11 117.6(2) yes C9 C10 C15 122.1(2) yes C11 C10 C15 120.3(2) yes C10 C11 C12 119.8(3) yes O2 C12 C11 124.3(3) yes O2 C12 C13 115.5(3) yes C11 C12 C13 120.2(3) yes C12 C13 C14 119.8(3) yes C13 C14 C15 121.1(3) yes C10 C15 C14 118.8(3) yes C3 C16 C17 111.2(3) yes C3 C16 C18 113.1(3) yes C17 C16 C18 110.4(3) yes C5 C19 C20 111.7(3) yes C5 C19 C21 112.8(3) yes C20 C19 C21 110.9(3) yes C7 C22 C23 111.4(3) yes C7 C22 C24 111.8(3) yes C23 C22 C24 111.0(3) yes C3 C4 H4 118.9 no C5 C4 H4 118.7 no C5 C6 H6 118.7 no C7 C6 H6 119.3 no C10 C11 H11 120.3 no C12 C11 H11 119.9 no C12 C13 H13 120.3 no C14 C13 H13 119.9 no C13 C14 H14 119 no C15 C14 H14 119.9 no C10 C15 H15 120.4 no C14 C15 H15 120.8 no C3 C16 H16 108.2 no C17 C16 H16 108.1 no C18 C16 H16 105.6 no C16 C17 H17A 110.5 no C16 C17 H17B 108.1 no C16 C17 H17C 109.9 no H17A C17 H17B 109.6 no H17A C17 H17C 109.7 no H17B C17 H17C 109 no C16 C18 H18A 112.5 no C16 C18 H18B 108.8 no C16 C18 H18C 107.9 no H18A C18 H18B 109.3 no H18A C18 H18C 109.3 no H18B C18 H18C 109 no C5 C19 H19 108.7 no C20 C19 H19 107.8 no C21 C19 H19 104.4 no C19 C20 H20A 112.1 no C19 C20 H20B 109.6 no C19 C20 H20C 107.8 no H20A C20 H20B 109.1 no H20A C20 H20C 109.1 no H20B C20 H20C 109 no C19 C21 H21A 112 no C19 C21 H21B 108.1 no C19 C21 H21C 108.8 no H21A C21 H21B 109.4 no H21A C21 H21C 109.5 no H21B C21 H21C 109 no C7 C22 H22 108.5 no C23 C22 H22 108.5 no C24 C22 H22 105.4 no C22 C23 H23A 111.1 no C22 C23 H23B 108.5 no C22 C23 H23C 109.6 no H23A C23 H23B 109.3 no H23A C23 H23C 109.4 no H23B C23 H23C 109 no C22 C24 H24A 111.3 no C22 C24 H24B 110 no C22 C24 H24C 107.6 no H24A C24 H24B 109.5 no H24A C24 H24C 109.5 no H24B C24 H24C 108.9 no O2 C25 H25A 119.4 no O2 C25 H25B 106.7 no O2 C25 H25C 107.3 no H25A C25 H25B 107.1 no H25A C25 H25C 107.1 no H25B C25 H25C 108.9 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C9 1.222(3) yes O2 C12 1.362(3) yes O2 C25 1.406(4) yes C3 C4 1.380(4) yes C3 C8 1.406(4) yes C3 C16 1.530(4) yes C4 C5 1.388(4) yes C5 C6 1.381(4) yes C5 C19 1.519(4) yes C6 C7 1.396(4) yes C7 C8 1.399(3) yes C7 C22 1.529(4) yes C8 C9 1.505(3) yes C9 C10 1.487(3) yes C10 C11 1.386(3) yes C10 C15 1.382(4) yes C11 C12 1.384(4) yes C12 C13 1.377(4) yes C13 C14 1.371(5) yes C14 C15 1.392(4) yes C16 C17 1.507(5) yes C16 C18 1.504(5) yes C19 C20 1.504(5) yes C19 C21 1.498(5) yes C22 C23 1.513(5) yes C22 C24 1.519(5) yes C4 H4 0.961 no C6 H6 0.960 no C11 H11 0.961 no C13 H13 0.960 no C14 H14 0.960 no C15 H15 0.959 no C16 H16 0.960 no C17 H17A 0.960 no C17 H17B 0.960 no C17 H17C 0.961 no C18 H18A 0.961 no C18 H18B 0.960 no C18 H18C 0.959 no C19 H19 0.961 no C20 H20A 0.959 no C20 H20B 0.959 no C20 H20C 0.960 no C21 H21A 0.960 no C21 H21B 0.960 no C21 H21C 0.960 no C22 H22 0.960 no C23 H23A 0.960 no C23 H23B 0.960 no C23 H23C 0.960 no C24 H24A 0.960 no C24 H24B 0.960 no C24 H24C 0.960 no C25 H25A 0.960 no C25 H25B 0.959 no C25 H25C 0.960 no