#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010304.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_2010304 loop_ _publ_author_name 'Poto\S)bis(trichloroacetato-\kO)zinc(II) monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1902 _journal_page_last 1904 _journal_paper_doi 10.1107/S0108270194004063 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C6 H10 Cl6 N4 O5 S2 Zn1' _chemical_formula_sum 'C6 H10 Cl6 N4 O5 S2 Zn' _chemical_formula_weight 560.39 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 102.91(3) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 5.972(2) _cell_length_b 23.103(11) _cell_length_c 14.400(5) _cell_measurement_reflns_used 30 _cell_measurement_temperature 293 _cell_measurement_theta_max 11.09 _cell_measurement_theta_min 6.89 _cell_volume 1936.6(13) _diffrn_measurement_device 'Hilger & Watts' _diffrn_measurement_method \q/2\q _diffrn_radiation_type AgK\a _diffrn_radiation_wavelength 0.56090 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 7245 _diffrn_reflns_theta_max 20.0 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count XX _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.216 _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.922 _exptl_crystal_description needles _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.80 _refine_diff_density_min -0.70 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 8.335 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 217 _refine_ls_number_reflns 2424 _refine_ls_R_factor_obs 0.0572 _refine_ls_shift/esd_max '0.1 (0.3 for water O atom)' _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4.184/[\s^2^(F) + 0.00F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0564 _reflns_number_observed 2429 _reflns_number_total 3678 _reflns_observed_criterion I~o~>3\s(I~o~) _cod_data_source_file ka1068.cif _cod_data_source_block ka1068a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 4.184/[\s^2^(F) + 0.00F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4.184/[\s^2^(F) + 0.00F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1937.0(10) _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C6 H10 Cl6 N4 O5 S2 Zn1' _cod_database_code 2010304 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zn .24633(14) .13936(3) .08967(5) .0302(2) S1 .6422(3) .14900(10) .12160(10) .0339(6) C11 .6999(11) .1829(3) .2325(4) .0319(13) N11 .5533(10) .2179(3) .2578(4) .0482(13) N12 .8970(10) .1730(3) .2902(4) .0411(13) S2 .0371(3) .09600(10) -.04510(10) .0367(6) C21 .2472(11) .0558(3) -.0826(4) .0293(13) N21 .2280(10) -.0006(3) -.0884(5) .0421(14) N22 .4172(10) .0819(3) -.1086(5) .0434(15) O31 .1963(8) .0996(2) .2077(3) .0338(13) O32 .3552(8) .0219(2) .1590(3) .0413(12) C31 .2811(10) .0492(3) .2168(5) .0287(15) C32 .2869(12) .0217(3) .3154(5) .0404(14) Cl31 .0137(4) .02270(10) .3414(2) .0701(8) Cl32 .3908(8) -.04960(10) .3222(2) .0898(10) Cl33 .4756(4) .06360(10) .4017(2) .0749(8) O41 .1347(8) .2189(2) .1109(3) .0363(12) O42 .0260(13) .2525(3) -.0361(4) .0916(14) C41 .0533(12) .2560(3) .0498(5) .0421(14) C42 -.0216(11) .3141(3) .0897(5) .0376(14) Cl41 .0587(6) .31910(10) .2131(2) .0961(9) Cl42 -.3253(4) .31750(10) .0568(2) .0795(10) Cl43 .0859(5) .37220(10) .0372(2) .0782(9) O1 .4433(11) .2087(2) -.0920(4) .0673(14) H11 .5017 .2075 -.0154 ? H12 .2827 .2199 -.1033 ? H111 .5544 .2392 .2988 ? H112 .3855 .2213 .2264 ? H121 .9674 .1859 .3589 ? H122 1.0136 .1476 .2767 ? H211 .3575 -.0235 -.1133 ? H212 .1171 -.0203 -.0622 ? H221 .4391 .1204 -.1111 ? H222 .5297 .0543 -.1190 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O31 Zn O41 100.0(2) yes S2 Zn O41 113.2(2) yes S2 Zn O31 111.1(2) yes S1 Zn O41 104.0(2) yes S1 Zn O31 102.30(10) yes S1 Zn S2 123.30(10) yes Zn S1 C11 102.1(2) no S1 C11 N12 118.2(5) no S1 C11 N11 121.9(5) no N11 C11 N12 120.0(6) no ZN S2 C21 101.7(2) no S2 C21 N22 120.2(6) no S2 C21 N21 119.5(5) no N21 C21 N22 120.3(7) no ZN O31 C31 112.1(4) no O31 C31 O32 127.7(6) no O32 C31 C32 118.8(6) no O31 C31 C32 113.5(6) no C31 C32 Cl33 107.5(5) no C31 C32 Cl32 111.8(5) no C31 C32 Cl31 111.0(5) no Cl32 C32 Cl33 108.2(4) no Cl31 C32 Cl33 108.7(4) no Cl31 C32 Cl32 109.6(4) no ZN O41 C41 127.9(4) no O41 C41 O42 128.0(7) no O42 C41 C42 116.6(7) no O41 C41 C42 115.4(6) no C41 C42 Cl43 109.9(5) no C41 C42 Cl42 107.4(5) no C41 C42 Cl41 113.3(5) no Cl42 C42 Cl43 107.8(4) no Cl41 C42 Cl43 110.5(4) no Cl41 C42 Cl42 107.6(4) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn S1 . . 2.316(2) yes Zn S2 . . 2.291(2) yes Zn O31 . . 2.012(5) yes Zn O41 . . 2.000(5) yes S1 C11 . . 1.743(6) no C11 N11 . . 1.302(10) no C11 N12 . . 1.301(8) no S2 C21 . . 1.741(7) no C21 N21 . . 1.309(10) no C21 N22 . . 1.306(10) no O31 C31 . . 1.265(8) no O32 C31 . . 1.205(9) no C31 C32 . . 1.549(10) no C32 Cl31 . . 1.754(8) no C32 Cl32 . . 1.755(7) no C32 Cl33 . . 1.768(7) no O41 C41 . . 1.247(8) no O42 C41 . . 1.214(9) no C41 C42 . . 1.564(10) no C42 Cl41 . . 1.738(8) no C42 Cl42 . . 1.771(7) no C42 Cl43 . . 1.733(8) no N11 H111 . . .768(6) no N11 H112 . . 1.006(6) no N12 H121 . . 1.029(6) no N12 H122 . . .963(7) no N21 H211 . . 1.063(6) no N21 H212 . . .949(6) no N22 H221 . . .901(7) no N22 H222 . . .962(7) no O1 H11 . . 1.080(6) no O1 H12 . . .971(6) no