data_2003378 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 613 _journal_page_last 617 _publ_section_title ; Contrasting Structures of Two Adducts of Zinc Crotonate with Substituted Pyridines ; _chemical_formula_sum 'C15 H17 N O4 Zn' _chemical_formula_weight 340.67 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' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 10.343(2) _cell_length_b 18.329(3) _cell_length_c 9.671(2) _cell_angle_alpha 90.00 _cell_angle_beta 117.38(2) _cell_angle_gamma 90.00 _cell_volume 1628.0(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 32 _cell_measurement_theta_min 10 _cell_measurement_theta_max 12.5 _exptl_absorpt_coefficient_mu 1.522 _cell_measurement_temperature 295(2) _exptl_crystal_description plate _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.02 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Stoe-Siemens diffractometer' _diffrn_measurement_method '\w/\q scans with on-line profile fitting (Clegg, _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.444 _exptl_absorpt_correction_T_max 0.986 _diffrn_reflns_number 5582 _reflns_number_total 2698 _reflns_number_observed 1685 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0733 _diffrn_reflns_theta_max 25.01 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 54 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0396 _refine_ls_wR_factor_obs 0.0851 _refine_ls_wR_factor_all 0.1129 _refine_ls_goodness_of_fit_obs 1.066 _refine_ls_goodness_of_fit_all 1.078 _refine_ls_number_reflns 2693 _refine_ls_number_parameters 209 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.0171P)^2^ + 0.5381P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_shift/esd_max 0.003 _refine_diff_density_max .411 _refine_diff_density_min -.266 _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' .0033 .0016 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0000 .0000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0061 .0033 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .0106 .0060 'Zn' 'Zn' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' .2839 1.43 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 Zn 1 0.48651(6) 0.26342(3) 0.38405(6) 0.0552(2) O11 1 0.4899(7) 0.3914(3) 0.3787(7) 0.126(2) O12 1 0.6672(5) 0.3235(3) 0.5121(5) 0.1002(13) C11 1 0.6183(9) 0.3845(4) 0.4779(8) 0.082(2) C12A 0.59(2) 0.6766(14) 0.4585(6) 0.5320(17) 0.082(4) H12A 0.59(2) 0.6165(14) 0.4987(6) 0.4883(17) 0.098 C13A 0.59(2) 0.8033(15) 0.4684(8) 0.6338(17) 0.106(4) H13A 0.59(2) 0.8636(15) 0.4286(8) 0.6801(17) 0.127 C14 1 0.8632(9) 0.5486(4) 0.6856(10) 0.147(3) H14A 0.59(2) 0.9464(9) 0.5563(4) 0.6683(10) 0.220 H14B 0.59(2) 0.8909(9) 0.5548(4) 0.7942(10) 0.220 H14C 0.59(2) 0.7886(9) 0.5832(4) 0.6258(10) 0.220 C12B 0.41(2) 0.7501(22) 0.4349(9) 0.5701(26) 0.091(5) H12B 0.41(2) 0.8420(22) 0.4147(9) 0.6276(26) 0.110 C13B 0.41(2) 0.7347(20) 0.5024(8) 0.5682(24) 0.097(5) H13B 0.41(2) 0.6481(20) 0.5243(8) 0.4980(24) 0.116 H14D 0.41(2) 0.8356(4) 0.5991(2) 0.6739(3) 0.220 H14E 0.41(2) 0.9457(4) 0.5424(2) 0.6663(3) 0.220 H14F 0.41(2) 0.8882(4) 0.5330(2) 0.7897(3) 0.220 O21 1 0.3069(4) 0.2457(2) -0.0946(3) 0.0611(9) O22 1 0.4296(4) 0.2519(2) 0.1585(3) 0.0609(9) C21 1 0.3122(5) 0.2553(2) 0.0369(5) 0.0482(11) C22 1 0.1755(5) 0.2709(3) 0.0433(5) 0.0578(12) H22 1 0.1824(5) 0.2837(3) 0.1395(5) 0.069 C23 1 0.0478(6) 0.2683(3) -0.0727(6) 0.079(2) H23 1 0.0414(6) 0.2545(3) -0.1681(6) 0.095 C24 1 -0.0928(7) 0.2856(4) -0.0689(8) 0.116(2) H24A 1 -0.1484(7) 0.2416(4) -0.0850(8) 0.173 H24B 1 -0.1475(7) 0.3200(4) -0.1497(8) 0.173 H24C 1 -0.0720(7) 0.3062(4) 0.0304(8) 0.173 N3 1 0.5807(4) 0.1617(2) 0.4502(4) 0.0574(10) C31 1 0.6503(6) 0.1443(3) 0.6016(5) 0.0664(13) H31 1 0.6602(6) 0.1801(3) 0.6739(5) 0.080 C32 1 0.7078(6) 0.0766(3) 0.6555(6) 0.0738(15) H32 1 0.7561(6) 0.0674(3) 0.7620(6) 0.089 C33 1 0.6928(6) 0.0217(3) 0.5488(7) 0.0701(15) C34 1 0.6249(6) 0.0400(3) 0.3946(6) 0.076(2) H34 1 0.6155(6) 0.0055(3) 0.3199(6) 0.091 C35 1 0.5703(6) 0.1094(3) 0.3496(6) 0.0723(15) H35 1 0.5240(6) 0.1203(3) 0.2438(6) 0.087 C36 1 0.7478(8) -0.0526(3) 0.5990(8) 0.093(2) H36 1 0.7392(8) -0.0847(3) 0.5208(8) 0.112 C37 1 0.8067(8) -0.0785(4) 0.7391(9) 0.116(3) H37A 1 0.8181(8) -0.0488(4) 0.8220(9) 0.139 H37B 1 0.8376(8) -0.1268(4) 0.7569(9) 0.139 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 Zn 0.0523(4) -0.0032(3) 0.0243(3) 0.0767(4) -0.0009(3) 0.0402(3) O11 0.143(6) 0.016(4) 0.077(5) 0.104(4) -0.002(4) 0.145(5) O12 0.103(4) -0.003(3) 0.040(3) 0.082(3) -0.008(3) 0.106(3) C11 0.116(6) -0.011(4) 0.065(4) 0.074(4) -0.009(4) 0.079(4) C12A 0.105(9) -0.017(7) 0.077(8) 0.067(7) -0.012(7) 0.107(9) C13A 0.096(10) 0.007(8) 0.033(8) 0.095(9) -0.014(8) 0.109(12) C14 0.131(7) -0.049(5) 0.070(7) 0.114(5) -0.069(6) 0.190(9) C12B 0.100(14) 0.013(11) 0.053(12) 0.088(9) -0.011(10) 0.096(13) C13B 0.097(13) 0.002(10) 0.073(11) 0.086(8) -0.006(11) 0.131(14) O21 0.058(2) -0.003(2) 0.028(2) 0.097(2) -0.0052(15) 0.0353(14) O22 0.050(2) 0.001(2) 0.024(2) 0.101(3) 0.001(2) 0.0369(14) C21 0.054(3) -0.005(2) 0.028(3) 0.056(3) 0.002(2) 0.041(2) C22 0.058(3) 0.007(3) 0.029(2) 0.083(3) 0.006(2) 0.041(2) C23 0.061(4) -0.003(3) 0.033(3) 0.129(5) 0.002(3) 0.054(3) C24 0.058(4) 0.020(5) 0.037(4) 0.198(7) 0.013(5) 0.094(4) N3 0.063(3) -0.006(2) 0.033(2) 0.069(2) -0.008(2) 0.049(2) C31 0.068(4) 0.011(3) 0.028(3) 0.078(4) -0.009(3) 0.053(3) C32 0.079(4) 0.018(3) 0.033(3) 0.082(4) 0.005(3) 0.061(3) C33 0.073(4) -0.002(3) 0.052(4) 0.064(3) -0.004(3) 0.090(4) C34 0.091(5) -0.008(3) 0.043(4) 0.071(4) -0.020(3) 0.072(4) C35 0.078(4) -0.006(3) 0.031(3) 0.086(4) -0.010(3) 0.053(3) C36 0.110(6) 0.011(4) 0.061(5) 0.063(4) 0.002(4) 0.116(5) C37 0.142(7) 0.013(4) 0.071(6) 0.073(4) 0.018(4) 0.141(7)