#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003253.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_2003253 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 523 _journal_page_last 525 _publ_section_title ; 2'-(Diphenylphosphino)propiophenone, a Functionalized Tertiary Phosphine ; _chemical_formula_sum 'C21 H19 O P' _chemical_formula_weight 318.33 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.484(3) _cell_length_b 15.913(4) _cell_length_c 9.407(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.46(1) _cell_angle_gamma 90.00 _cell_volume 1684.8(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 6 _cell_measurement_theta_max 17 _exptl_absorpt_coefficient_mu 0.159 _cell_measurement_temperature 293(2) _exptl_crystal_description Rod-like _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _exptl_crystal_colour Yellow _diffrn_measurement_device 'Siemens P4/RA 4-circle diffractometer' _diffrn_measurement_method '\w-2\q scans' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3786 _reflns_number_total 2935 _reflns_number_observed 2336 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0242 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 1 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0400 _refine_ls_wR_factor_obs 0.0944 _refine_ls_wR_factor_all 0.1045 _refine_ls_goodness_of_fit_obs 1.070 _refine_ls_goodness_of_fit_all 1.046 _refine_ls_number_reflns 2934 _refine_ls_number_parameters 208 _refine_ls_hydrogen_treatment 'H atoms riding: C-H 0.96 \%A)' _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0499P)^2^ + 0.6022P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.001 _refine_diff_density_max 0.266 _refine_diff_density_min -0.216 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P1 1 0.17508(4) 0.97209(3) 0.20711(6) 0.0250(2) O1 1 0.12619(14) 0.82377(9) 0.3141(2) 0.0401(4) C1 1 0.0559(2) 0.65826(14) 0.3187(3) 0.0438(6) H1A 1 0.0491 0.59814 0.3195 0.066 H1B 1 -0.0181 0.68219 0.2701 0.066 H1C 1 0.0749 0.67867 0.4166 0.066 C2 1 0.1532(2) 0.68328(13) 0.2399(3) 0.0415(6) H2A 1 0.2242 0.65281 0.2802 0.080 H2B 1 0.1298 0.66766 0.1398 0.080 C3 1 0.1797(2) 0.77664(13) 0.2489(2) 0.0306(5) C11 1 0.2841(2) 0.89857(12) 0.1559(2) 0.0244(4) C12 1 0.2725(2) 0.81041(12) 0.1736(2) 0.0270(4) C13 1 0.3467(2) 0.75547(13) 0.1166(2) 0.0352(5) H13A 1 0.3384 0.69597 0.1283 0.080 C14 1 0.4320(2) 0.78526(14) 0.0446(2) 0.0379(5) H14A 1 0.4816 0.74656 0.0055 0.080 C15 1 0.4448(2) 0.87052(14) 0.0281(2) 0.0366(5) H15A 1 0.5049 0.89134 -0.0206 0.080 C16 1 0.3713(2) 0.92603(13) 0.0823(2) 0.0299(5) H16A 1 0.3804 0.98535 0.0694 0.080 C21 1 0.2271(2) 0.98849(12) 0.4017(2) 0.0258(4) C22 1 0.3390(2) 0.96681(14) 0.4802(2) 0.0326(5) H22A 1 0.3943 0.93889 0.4319 0.080 C23 1 0.3709(2) 0.9858(2) 0.6264(2) 0.0416(6) H23A 1 0.4484 0.9708 0.6795 0.080 C24 1 0.2924(2) 1.0263(2) 0.6963(2) 0.0429(6) H24A 1 0.3152 1.0397 0.7975 0.080 C25 1 0.1804(2) 1.04731(15) 0.6204(2) 0.0416(6) H25A 1 0.1250 1.07517 0.6686 0.080 C26 1 0.1482(2) 1.02818(13) 0.4750(2) 0.0339(5) H26A 1 0.0704 1.04277 0.4224 0.080 C31 1 0.2198(2) 1.07360(12) 0.1381(2) 0.0249(4) C32 1 0.2996(2) 1.13061(13) 0.2166(2) 0.0299(5) H32A 1 0.3436 1.11488 0.3106 0.080 C33 1 0.3152(2) 1.20978(14) 0.1616(2) 0.0377(5) H33A 1 0.3696 1.24865 0.2179 0.080 C34 1 0.2521(2) 1.23238(14) 0.0263(3) 0.0405(6) H34A 1 0.2636 1.28681 -0.0128 0.080 C35 1 0.1743(2) 1.17634(14) -0.0540(2) 0.0395(6) H35A 1 0.1306 1.19192 -0.1482 0.080 C36 1 0.1574(2) 1.09760(14) 0.0019(2) 0.0331(5) H36A 1 0.1021 1.05912 -0.0539 0.080 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 P1 0.0260(3) -0.0020(2) 0.0055(2) 0.0239(3) -0.0017(2) 0.0252(3) O1 0.0470(9) -0.0074(7) 0.0222(8) 0.0317(8) -0.0029(7) 0.0468(10) C1 0.0453(13) -0.0123(11) 0.0059(11) 0.0337(12) 0.0096(11) 0.0507(15) C2 0.0457(13) -0.0077(10) 0.0122(12) 0.0248(11) 0.0032(10) 0.055(2) C3 0.0310(11) -0.0033(9) 0.0019(9) 0.0261(11) 0.0021(9) 0.0330(11) C11 0.0263(10) -0.0016(8) 0.0019(8) 0.0248(10) -0.0020(8) 0.0210(9) C12 0.0274(10) -0.0014(8) 0.0036(8) 0.0247(10) -0.0005(8) 0.0283(11) C13 0.0396(12) 0.0007(9) 0.0073(10) 0.0261(11) -0.0022(9) 0.0398(13) C14 0.0385(12) 0.0044(10) 0.0138(10) 0.0350(12) -0.0056(10) 0.0426(13) C15 0.0357(12) -0.0025(10) 0.0132(10) 0.0393(12) -0.0030(10) 0.0371(13) C16 0.0353(11) -0.0038(9) 0.0095(9) 0.0257(11) -0.0019(9) 0.0301(11) C21 0.0314(10) -0.0047(8) 0.0093(8) 0.0206(10) 0.0014(8) 0.0269(10) C22 0.0323(11) -0.0008(9) 0.0058(9) 0.0365(12) 0.0014(9) 0.0291(11) C23 0.0411(13) -0.0048(11) 0.0002(10) 0.0499(14) 0.0052(11) 0.0308(12) C24 0.0586(15) -0.0091(12) 0.0077(11) 0.0446(14) -0.0021(10) 0.0253(11) C25 0.056(2) 0.0000(11) 0.0163(11) 0.0402(13) -0.0052(10) 0.0322(12) C26 0.0394(12) 0.0009(10) 0.0114(9) 0.0332(11) 0.0007(9) 0.0309(11) C31 0.0293(10) 0.0034(8) 0.0100(8) 0.0232(10) -0.0013(8) 0.0243(10) C32 0.0335(11) -0.0005(9) 0.0078(9) 0.0281(11) -0.0014(9) 0.0288(11) C33 0.0483(14) -0.0065(10) 0.0164(11) 0.0285(11) -0.0055(10) 0.0396(13) C34 0.060(2) 0.0052(11) 0.0232(12) 0.0272(11) 0.0049(10) 0.0398(13) C35 0.0554(14) 0.0124(11) 0.0098(10) 0.0364(13) 0.0057(10) 0.0273(12) C36 0.0404(12) 0.0035(10) 0.0057(9) 0.0325(11) -0.0018(9) 0.0259(11)