#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003353.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_2003353 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 715 _journal_page_last 718 _publ_section_title ; (Z)-3-(Diethyliminio)-4-(1-cyano-2- propen-1-yl)phenyl(dicyanomethanide), a Novel `Blue Window' Zwitterionic Molecule for Non-Linear Optics ; _chemical_formula_moiety 'C17 H16 N4' _chemical_formula_sum 'C17 H16 N4' _chemical_formula_structural '(CN)2CC6H4C(CN)CHCHN(C2H5)2' _chemical_formula_weight 276.34 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 7.221(2) _cell_length_b 7.2620(10) _cell_length_c 14.670(2) _cell_angle_alpha 76.970(10) _cell_angle_beta 82.280(10) _cell_angle_gamma 79.400(10) _cell_volume 733.2(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.252 _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.0 _cell_measurement_theta_max 11.7 _exptl_absorpt_coefficient_mu 0.077 _cell_measurement_temperature 150(2) _exptl_crystal_description 'Rectangular plate' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_colour 'Emerald green' _chemical_compound_source ;Synthesis at Dept of Physics, Univ. of Durham ; _diffrn_measurement_device 'Rigaku AFC6S 4-circle diffractometer' _diffrn_measurement_method 'repeated constant speed 2\t-\w scans' _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.974 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 2816 _reflns_number_total 2592 _reflns_number_observed 1709 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_theta_max 25.89 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.0 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0417 _refine_ls_wR_factor_obs 0.0729 _refine_ls_wR_factor_all 0.0866 _refine_ls_goodness_of_fit_obs 1.280 _refine_ls_goodness_of_fit_all 1.181 _refine_ls_number_reflns 2588 _refine_ls_number_parameters 202 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + 0.2000*P + 0.2500sin\q/\l], where P = 0.33333F~o~^2^ + 0.66667F~c~^2^ ; _refine_ls_shift/esd_max 0.000 _refine_diff_density_max 0.202 _refine_diff_density_min -0.160 _refine_ls_extinction_method none 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 ;TEXSAN (Molecular Structure Corporation, 1989) ; 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 N(1) 1 -0.6559(3) 0.4289(3) 0.74852(13) 0.0448(5) C(2) 1 -0.4926(3) 0.3955(3) 0.74316(14) 0.0310(5) C(3) 1 -0.2921(3) 0.3543(3) 0.73463(13) 0.0253(5) C(4) 1 -0.2013(3) 0.3549(3) 0.81468(14) 0.0280(5) N(5) 1 -0.1273(3) 0.3526(3) 0.88030(12) 0.0381(5) C(6) 1 -0.1874(3) 0.3181(3) 0.64966(13) 0.0227(4) C(7) 1 0.0132(3) 0.2805(3) 0.64052(14) 0.0249(5) H(7) 1 0.0801(15) 0.2810(3) 0.6922(12) 0.037 C(8) 1 0.1121(3) 0.2435(3) 0.55867(13) 0.0241(5) H(8) 1 0.2522(30) 0.2156(7) 0.5548(2) 0.036 C(9) 1 0.0195(3) 0.2440(3) 0.47906(13) 0.0212(4) C(10) 1 -0.1810(3) 0.2822(3) 0.48821(14) 0.0252(5) H(10) 1 -0.2505(15) 0.2839(3) 0.4340(12) 0.038 C(11) 1 -0.2802(3) 0.3168(3) 0.57009(13) 0.0255(5) H(11) 1 -0.4187(30) 0.3414(6) 0.5743(2) 0.038 C(12) 1 0.1240(3) 0.2062(3) 0.39376(13) 0.0233(4) C(13) 1 0.3288(3) 0.1607(3) 0.39281(13) 0.0253(5) N(14) 1 0.4914(3) 0.1275(3) 0.38767(12) 0.0360(5) C(15) 1 0.0497(3) 0.2128(3) 0.31042(13) 0.0249(5) H(15) 1 -0.0847(30) 0.2551(10) 0.3059(2) 0.037 C(16) 1 0.1645(3) 0.1597(3) 0.23282(13) 0.0248(5) H(16) 1 0.3061(29) 0.1101(10) 0.2415(2) 0.037 N(17) 1 0.1100(2) 0.1666(2) 0.14989(11) 0.0274(4) C(18) 1 0.2484(3) 0.1027(3) 0.07522(14) 0.0330(5) H(181) 1 0.1878(9) 0.0242(12) 0.0413(5) 0.050 H(182) 1 0.3622(17) 0.0161(13) 0.1050(4) 0.050 C(19) 1 0.3159(3) 0.2695(3) 0.00435(15) 0.0432(6) H(191) 1 0.2044(14) 0.3507(16) -0.0291(8) 0.065 H(192) 1 0.4161(20) 0.2189(7) -0.0436(8) 0.065 H(193) 1 0.3722(20) 0.3509(16) 0.0382(4) 0.065 C(20) 1 -0.0853(3) 0.2446(3) 0.12588(14) 0.0327(5) H(201) 1 -0.0839(3) 0.2925(8) 0.0546(10) 0.049 H(202) 1 -0.1363(8) 0.3590(17) 0.1570(5) 0.049 C(21) 1 -0.2167(3) 0.0956(4) 0.1578(2) 0.0437(6) H(211) 1 -0.2313(17) 0.0593(16) 0.2298(9) 0.066 H(212) 1 -0.1605(12) -0.0239(17) 0.1312(9) 0.066 H(213) 1 -0.3466(17) 0.1510(10) 0.1339(9) 0.066 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 N(1) 0.0320(12) -0.0024(10) -0.0012(9) 0.067(2) -0.0198(11) 0.0367(11) C(2) 0.0344(13) -0.0030(10) -0.0018(9) 0.0354(13) -0.0073(10) 0.0225(11) C(3) 0.0257(11) -0.0037(9) -0.0036(9) 0.0265(12) -0.0048(9) 0.0238(11) C(4) 0.0298(12) -0.0037(9) 0.0016(9) 0.0274(12) -0.0068(9) 0.0259(11) N(5) 0.0405(12) -0.0051(10) -0.0047(9) 0.0491(13) -0.0126(9) 0.0265(10) C(6) 0.0262(11) -0.0049(8) -0.0046(9) 0.0169(10) -0.0022(9) 0.0253(11) C(7) 0.0262(11) -0.0042(9) -0.0082(9) 0.0266(12) -0.0048(9) 0.0233(10) C(8) 0.0218(11) -0.0032(9) -0.0064(8) 0.0239(11) -0.0023(9) 0.0262(11) C(9) 0.0239(11) -0.0040(8) -0.0043(8) 0.0186(10) -0.0023(8) 0.0212(10) C(10) 0.0238(11) -0.0060(9) -0.0063(9) 0.0268(12) -0.0031(9) 0.0258(11) C(11) 0.0210(11) -0.0061(9) -0.0039(9) 0.0300(12) -0.0046(9) 0.0263(11) C(12) 0.0235(11) -0.0043(8) -0.0038(8) 0.0204(11) -0.0025(9) 0.0256(10) C(13) 0.0314(12) -0.0059(9) -0.0047(9) 0.0252(12) -0.0041(9) 0.0203(10) N(14) 0.0277(11) -0.0060(9) -0.0052(8) 0.0471(12) -0.0082(9) 0.0339(11) C(15) 0.0238(11) -0.0025(9) -0.0052(9) 0.0271(12) -0.0045(9) 0.0237(11) C(16) 0.0263(11) -0.0043(9) -0.0039(9) 0.0217(11) -0.0034(9) 0.0262(11) N(17) 0.0277(10) 0.0005(8) -0.0037(7) 0.0307(10) -0.0063(8) 0.0225(9) C(18) 0.0361(12) 0.0029(10) 0.0008(10) 0.0345(13) -0.0112(10) 0.0265(11) C(19) 0.0464(15) 0.0044(12) 0.0084(11) 0.0427(15) -0.0034(11) 0.0305(13) C(20) 0.0330(12) 0.0067(10) -0.0084(9) 0.0409(14) -0.0084(10) 0.0217(11) C(21) 0.0334(13) -0.0064(12) -0.0110(11) 0.058(2) -0.0130(13) 0.0425(14)