#------------------------------------------------------------------------------ #$Date: 2020-02-14 12:27:38 +0200 (Fri, 14 Feb 2020) $ #$Revision: 248155 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557319.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_1557319 loop_ _publ_author_name 'Kolsaker, Per' 'Songe, Pal' 'Romming, Christian' _publ_section_title ; Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents. Formation of Highly Substituted Pyridines ; _journal_name_full 'Acta Chemica Scandinavica' _journal_page_first 1104 _journal_page_last 1111 _journal_paper_doi 10.3891/acta.chem.scand.51-1104 _journal_volume 51 _journal_year 1997 _chemical_formula_sum 'C12 H14 Cl N3' _chemical_formula_weight 235.71 _chemical_name_common ; 2-Amino-5-(2-chloroethyl)-3-cyano-6-cyclopropyl-4-methylpyridine ; _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.284(2) _cell_angle_beta 95.969(2) _cell_angle_gamma 104.129(1) _cell_formula_units_Z 2 _cell_length_a 7.8618(3) _cell_length_b 8.8618(3) _cell_length_c 9.8959(3) _cell_volume 622.51(4) _diffrn_ambient_temperature 150 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.300 _exptl_crystal_density_diffrn 1.328 _exptl_crystal_F_000 248 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_number_parameters 202 _refine_ls_number_reflns 4251 _refine_ls_R_factor_gt 0.052 _refine_ls_wR_factor_ref 0.130 _cod_data_source_file Acta-Chem-Scand-1997-51-1104-2.cif _cod_data_source_block 2 _cod_depositor_comments ; Error either on a or b since they have exactly same 8618 digits and calculated volume not corresponding _cell_length_a 7.8618(3) _cell_length_b 8.8618(3) ; _cod_original_cell_volume 589.55(2) _cod_database_code 1557319 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cl Cl .4384(1) .2659(1) .0332(1) .031(1) N(1) N .0201(1) .7536(1) .3412(1) .020(1) N(2) N -.1928(1) .7774(1) .4840(1) .027(1) N(3) N -.4158(1) .3448(1) .4687(1) .027(1) C(2) C -.1144(1) .6735(1) .3918(1) .019(1) C(3) C -.1680(1) .4889(1) .3547(1) .019(1) C(4) C -.0862(1) .3851(1) .2575(1) .018(1) C(5) C .0474(1) .4693(1) .1989(1) .018(1) C(6) C .0975(1) .6542(1) .2471(1) .018(1) C(7) C -.3048(1) .4084(1) .4178(1) .021(1) C(8) C -.1460(2) .1890(2) .2217(2) .026(1) C(9) C .1408(1) .3675(1) .0908(1) .021(1) C(10) C .3226(2) .3723(2) .1650(1) .023(1) C(11) C .2447(2) .7523(1) .1953(1) .023(1) C(12) C .3853(2) .9091(2) .3068(2) .031(1) C(13) C .2571(2) .9370(2) .2019(1) .029(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'