#------------------------------------------------------------------------------ #$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003350.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_2003350 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 683 _journal_page_last 685 _publ_section_title ; 1:1 Molecular Complex of 2,3,4,5,6-Pentafluoro-trans-cinnamic Acid and 4-(N,N-Dimethylamino)-trans-cinnamic Acid ; _chemical_formula_sum 'C20 H16 F5 N O4' _chemical_formula_weight 429.34 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.383(1) _cell_length_b 11.045(2) _cell_length_c 11.253(2) _cell_angle_alpha 92.68(2) _cell_angle_beta 90.38(2) _cell_angle_gamma 95.93(2) _cell_volume 911.7(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.564 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10 _cell_measurement_theta_max 25 _exptl_absorpt_coefficient_mu 0.142 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _exptl_crystal_colour 'dark yellow' _chemical_compound_source ? _diffrn_measurement_device 'Syntex R3 diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 3195 _reflns_number_total 3195 _reflns_number_observed 2216 _reflns_observed_criterion >2\s(I) _diffrn_reflns_theta_max 24.99 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 100 _diffrn_standards_decay_% 3 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0329 _refine_ls_wR_factor_obs 0.0875 _refine_ls_wR_factor_all 0.0919 _refine_ls_goodness_of_fit_obs 1.064 _refine_ls_goodness_of_fit_all 0.909 _refine_ls_number_reflns 3195 _refine_ls_number_parameters 335 _refine_ls_hydrogen_treatment isotropic _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0597P)^2^] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.038 _refine_diff_density_max 0.150 _refine_diff_density_min -0.249 _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 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 'F' 'F' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0171 0.010 ;ORTEPII (Johnson, 1976); PLUTO (Motherwell & Clegg, 1978) ; 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 C1A 1 0.5814(2) 0.7546(2) 0.6965(2) 0.0188(4) C2A 1 0.6220(2) 0.8505(2) 0.6220(2) 0.0197(4) C3A 1 0.5702(2) 0.8451(2) 0.5042(2) 0.0217(4) C4A 1 0.4683(2) 0.7434(2) 0.4571(2) 0.0226(4) C5A 1 0.4224(2) 0.6472(2) 0.5273(2) 0.0213(4) C6A 1 0.4811(2) 0.6521(2) 0.6437(2) 0.0193(4) C7A 1 0.6457(2) 0.7663(2) 0.8193(2) 0.0206(4) C8A 1 0.6153(2) 0.6876(2) 0.9041(2) 0.0232(4) C9A 1 0.6961(2) 0.7149(2) 1.0232(2) 0.0212(4) O1A 1 0.6740(2) 0.6266(1) 1.0945(1) 0.0319(3) O2A 1 0.7793(2) 0.8163(1) 1.0513(1) 0.0300(3) F1A 1 0.7201(2) 0.9526(1) 0.6640(1) 0.0277(3) F2A 1 0.6212(1) 0.9380(1) 0.4347(1) 0.0295(3) F3A 1 0.4163(2) 0.7377(1) 0.3426(1) 0.0321(3) F4A 1 0.3220(1) 0.5474(1) 0.4815(1) 0.0296(3) F5A 1 0.4406(1) 0.5523(1) 0.7056(1) 0.0255(2) H7A 1 0.7198(28) 0.8374(18) 0.8406(17) 0.032(5) H8A 1 0.5447(25) 0.6062(17) 0.8903(15) 0.022(5) HO1A 1 0.7257(43) 0.6474(27) 1.1745(27) 0.093(10) C1B 1 1.0448(2) 0.7304(2) 1.6552(2) 0.0200(4) C2B 1 1.1143(2) 0.8430(2) 1.7086(2) 0.0209(4) C3B 1 1.1720(2) 0.8542(2) 1.8253(2) 0.0220(4) C4B 1 1.1650(2) 0.7510(2) 1.8958(2) 0.0199(4) C5B 1 1.0937(2) 0.6386(2) 1.8423(2) 0.0215(4) C6B 1 1.0353(2) 0.6295(2) 1.7260(2) 0.0219(4) C7B 1 0.9834(2) 0.7157(2) 1.5324(2) 0.0202(4) C8B 1 1.0003(2) 0.7981(2) 1.4489(2) 0.0220(4) C9B 1 0.9212(2) 0.7719(2) 1.3310(2) 0.0204(4) C10B 1 1.2888(3) 0.8788(2) 2.0663(2) 0.0314(5) C11B 1 1.2032(3) 0.6558(2) 2.0835(2) 0.0288(5) N1B 1 1.2267(2) 0.7607(1) 2.0107(1) 0.0233(3) O1B 1 0.9472(2) 0.8587(1) 1.2578(1) 0.0312(3) O2B 1 0.8318(2) 0.6720(1) 1.3031(1) 0.0303(3) H2B 1 1.1138(25) 0.9156(17) 1.6639(16) 0.024(5) H3B 1 1.2181(26) 0.9344(17) 1.8631(17) 0.027(5) H5B 1 1.0869(26) 0.5634(18) 1.8828(17) 0.029(5) H6B 1 0.9893(28) 0.5514(19) 1.6886(18) 0.036(6) H7B 1 0.9242(24) 0.6429(17) 1.5145(15) 0.017(5) H8B 1 1.0622(24) 0.8763(17) 1.4595(15) 0.018(5) H101B 1 1.3284(29) 0.8721(19) 2.1543(20) 0.043(6) H102B 1 1.1893(33) 0.9373(20) 2.0671(20) 0.049(7) H103B 1 1.3938(33) 0.9123(20) 2.0257(20) 0.050(7) H111B 1 1.2571(32) 0.6771(21) 2.1606(22) 0.049(7) H112B 1 1.2604(29) 0.5883(20) 2.0499(19) 0.037(6) H113B 1 1.0662(33) 0.6222(20) 2.0923(19) 0.046(6) HO1B 1 0.8770(38) 0.8422(25) 1.1919(25) 0.074(9) 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 C1A 0.0171(9) 0.0050(7) 0.0007(7) 0.0231(9) 0.0003(7) 0.0169(9) C2A 0.0179(9) 0.0018(7) -0.0007(7) 0.0182(9) -0.0005(7) 0.0227(9) C3A 0.0231(10) 0.0065(8) 0.0030(7) 0.0244(10) 0.0069(8) 0.0191(9) C4A 0.0233(10) 0.0104(8) -0.0018(7) 0.0324(10) -0.0003(8) 0.0134(8) C5A 0.0189(9) 0.0035(7) -0.0023(7) 0.0223(9) -0.0059(8) 0.0224(9) C6A 0.0181(9) 0.0042(7) 0.0018(7) 0.0208(9) 0.0047(7) 0.0198(9) C7A 0.0193(9) 0.0032(8) -0.0016(7) 0.0226(10) -0.0002(8) 0.0201(9) C8A 0.0250(10) 0.0036(8) -0.0034(8) 0.0239(10) -0.0004(8) 0.0206(9) C9A 0.0216(9) 0.0049(8) 0.0004(7) 0.0237(10) 0.0007(8) 0.0189(9) O1A 0.0487(9) 0.0004(6) -0.0102(6) 0.0280(7) 0.0055(6) 0.0186(7) O2A 0.0389(8) -0.0009(6) -0.0065(6) 0.0283(7) 0.0039(6) 0.0220(7) F1A 0.0328(6) -0.0046(5) -0.0042(5) 0.0227(6) 0.0020(5) 0.0261(6) F2A 0.0348(6) 0.0056(5) 0.0027(5) 0.0323(6) 0.0118(5) 0.0226(5) F3A 0.0374(7) 0.0091(5) -0.0070(5) 0.0448(7) 0.0004(5) 0.0148(5) F4A 0.0307(6) 0.0003(5) -0.0078(5) 0.0283(6) -0.0079(5) 0.0282(6) F5A 0.0323(6) -0.0008(4) -0.0018(4) 0.0202(5) 0.0045(4) 0.0238(5) C1B 0.0159(9) 0.0039(7) 0.0004(7) 0.0239(9) 0.0013(7) 0.0207(9) C2B 0.0242(10) 0.0035(8) -0.0003(7) 0.0193(9) 0.0042(8) 0.0198(9) C3B 0.0240(10) 0.0015(8) 0.0000(8) 0.0204(9) -0.0005(8) 0.0214(9) C4B 0.0182(9) 0.0029(7) 0.0012(7) 0.0227(9) 0.0021(7) 0.0190(9) C5B 0.0235(10) 0.0036(8) -0.0006(7) 0.0211(9) 0.0034(8) 0.0203(9) C6B 0.0242(10) 0.0016(8) -0.0030(8) 0.0187(9) -0.0009(8) 0.0224(10) C7B 0.0179(9) 0.0028(8) -0.0011(7) 0.0218(10) -0.0025(8) 0.0208(9) C8B 0.0226(10) 0.0016(8) -0.0010(7) 0.0226(10) -0.0014(8) 0.0204(9) C9B 0.0186(9) 0.0063(8) 0.0015(7) 0.0231(10) 0.0009(8) 0.0203(9) C10B 0.0405(13) -0.0048(10) -0.0032(9) 0.0302(11) -0.0020(9) 0.0215(11) C11B 0.0381(13) -0.0002(10) -0.0053(9) 0.0298(11) 0.0033(8) 0.0178(10) N1B 0.0302(9) -0.0021(7) -0.0034(6) 0.0230(8) 0.0016(6) 0.0158(7) O1B 0.0444(9) 0.0031(6) -0.0052(6) 0.0288(7) 0.0053(6) 0.0205(7) O2B 0.0369(8) -0.0040(6) -0.0070(6) 0.0287(7) 0.0008(6) 0.0235(7)