#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002033.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002033 loop_ _publ_author_name 'Caira, M. R.' 'Nassimbeni, L. R.' 'Stephen, A. M.' 'Van Schalkwyk, T. G. D.' _publ_section_title ; Geometry of the iminium moiety. III. Structures of a chiral form of bis[4,5-dihydro-3,5,5-trimethyl-1-(3'-methylcyclopentylidene)pyrazolium] hexachlorostannate and the racemate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 22 _journal_page_last 26 _journal_paper_doi 10.1107/S0108270192005158 _journal_volume 49 _journal_year 1993 _chemical_formula_moiety 'C24 H42 N4,Cl6 Sn1' _chemical_formula_sum 'C24 H42 Cl6 N4 Sn' _chemical_formula_weight 718.0 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 102.05(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.002(2) _cell_length_b 10.6390(10) _cell_length_c 15.616(4) _cell_volume 1625.1(6) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.31 _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_meas 1.460(10) _exptl_crystal_F_000 732 _cod_data_source_file ge0308.cif _cod_data_source_block ge0308_structure_1_of_2 _cod_original_cell_volume 1625.1(2) _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C24 H42 Cl6 N4 Sn1' _cod_database_code 2002033 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sn(1) 0 0 0 .0380(10) Cl(1) .23270(10) .03200(10) .08130(10) .0590(10) Cl(2) -.08510(10) .13450(10) .10280(10) .0680(10) Cl(3) -.02360(10) -.18380(10) .08830(10) .0630(10) N(1) .5000(3) -.1089(3) .2241(2) .0450(10) N(2) .4822(4) -.2090(3) .1636(2) .0580(10) C(3) .5647(6) -.1902(5) .1134(3) .070(2) C(4) .6432(7) -.0739(6) .1287(5) .103(3) C(5) .6205(5) -.0261(4) .2158(3) .057(2) C(6) .5728(10) -.2789(7) .0409(4) .114(4) C(7) .5826(6) .1119(5) .2088(4) .078(2) C(8) .7370(6) -.0517(9) .2900(5) .112(4) C(9) .4142(4) -.0993(4) .2755(3) .450(10) C(10) .2971(4) -.1852(4) .2724(3) .53(2) C(11) .2189(6) -.1279(6) .3351(4) .78(2) C(12) .3162(7) -.0507(7) .3957(4) .89(3) C(13) .4160(6) -.0016(4) .3438(3) .63(2) C(14) .2592(9) .0484(8) .4453(5) .117(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl(2) Sn(1) Cl(3) 90.60(10) Cl(1) Sn(1) Cl(3) 90.70(10) Cl(1) Sn(1) Cl(2) 90.10(10) C(5) N(1) C(9) 130.3(4) N(2) N(1) C(9) 117.8(3) N(2) N(1) C(5) 111.8(3) N(1) N(2) C(3) 106.7(4) N(2) C(3) C(6) 121.1(5) N(2) C(3) C(4) 115.5(5) C(4) C(3) C(6) 123.3(6) C(3) C(4) C(5) 104.8(5) N(1) C(5) C(4) 98.8(4) C(4) C(5) C(8) 113.5(5) C(4) C(5) C(7) 110.1(4) N(1) C(5) C(8) 109.5(4) N(1) C(5) C(7) 112.2(4) C(7) C(5) C(8) 112.2(5) N(1) C(9) C(13) 126.1(4) N(1) C(9) C(1O) 123.6(4) C(1O) C(9) C(13) 110.3(4) C(9) C(1O) C(11) 104.1(4) C(1O) C(11) C(12) 106.4(5) C(11) C(12) C(14) 117.3(6) C(11) C(12) C(13) 105.9(5) C(13) C(12) C(14) 113.8(6) C(9) C(13) C(12) 103.5(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sn(1) Cl(1) 2.4310(10) Sn(1) Cl(2) 2.4340(10) Sn(1) Cl(3) 2.4320(10) N(1) N(2) 1.410(4) N(1) C(5) 1.520(6) N(1) C(9) 1.296(6) N(2) C(3) 1.267(7) C(3) C(4) 1.458(9) C(3) C(6) 1.489(9) C(4) C(5) 1.513(9) C(5) C(7) 1.515(7) C(5) C(8) 1.487(8) C(9) C(10) 1.478(6) C(9) C(13) 1.487(6) C(10) C(11) 1.504(8) C(11) C(12) 1.460(9) C(12) C(13) 1.505(9) C(12) C(14) 1.491(12)