#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/16/2011676.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_2011676 loop_ _publ_author_name 'Popovi\'c, Zora' 'Mrvo\catena-Poly[[(2-methyl-1,3-benzothiazole-N)mercury(II)]-di-\m-chloro] _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 20 _journal_page_last 21 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[HgCl2 (C8 H7 NS)]' _chemical_formula_moiety 'C8 H7 Cl2 Hg1 N1 S1' _chemical_formula_sum 'C8 H7 Cl2 Hg N S' _chemical_formula_weight 420.70 _chemical_name_common 'mercury(II) complex of benzothiazole' _chemical_name_systematic ; Catena-(2-methyl-benzo-1-thia-3-azolium-\m-dichloromercurate(II)) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 94.69(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.3460(10) _cell_length_b 9.6957(6) _cell_length_c 14.9150(10) _cell_measurement_reflns_used 27 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.0 _cell_measurement_theta_min 8.2 _cell_volume 1058.76(18) _computing_cell_refinement STADI4 _computing_data_collection 'STADI4 (Stoe & Cie, 1995)' _computing_data_reduction 'X-RED (Stoe & Cie, 1995)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measurement_device_type 'Philips PW1100 updated by Stoe' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Sealed X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0165 _diffrn_reflns_av_sigmaI/netI .0419 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2364 _diffrn_reflns_theta_max 27.02 _diffrn_reflns_theta_min 2.51 _diffrn_standards_decay_% 2.2 _diffrn_standards_interval_time 120 _diffrn_standards_number 4 _exptl_absorpt_coefficient_mu 15.189 _exptl_absorpt_correction_T_max .153 _exptl_absorpt_correction_T_min .047 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details '(Stoe & Cie, 1995)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 2.639 _exptl_crystal_density_meas none _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prismatic _exptl_crystal_F_000 768 _exptl_crystal_size_max .54 _exptl_crystal_size_mid .22 _exptl_crystal_size_min .15 _refine_diff_density_max 2.176 _refine_diff_density_min -2.738 _refine_ls_extinction_coef .0026(4) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 119 _refine_ls_number_reflns 2279 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.056 _refine_ls_R_factor_all .0797 _refine_ls_R_factor_gt .0475 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1345 _reflns_number_gt 1629 _reflns_number_total 2279 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file av1065.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C8 H7 Cl2 Hg1 N1 S1' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1058.76(17) _cod_database_code 2011676 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' '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 _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Hg .24985(5) .06439(4) .01208(3) .0448(2) Uani d . 1 . . Hg Cl1 .4387(4) -.1001(3) .10017(17) .0460(6) Uani d . 1 . . Cl Cl2 .0541(3) -.0193(3) -.11823(16) .0435(6) Uani d . 1 . . Cl S1 .2955(4) .5257(3) .11267(19) .0490(7) Uani d . 1 . . S C2 .2888(13) .3470(10) .1153(6) .038(2) Uani d . 1 . . C C21 .3131(17) .2736(12) .2009(7) .056(3) Uani d . 1 . . C H211 .3311 .3390 .2491 .083 Uiso calc R 1 . . H H212 .4178 .2144 .2009 .083 Uiso calc R 1 . . H H213 .2064 .2193 .2088 .083 Uiso calc R 1 . . H N3 .2620(11) .2916(8) .0373(5) .0370(18) Uani d . 1 . . N C4 .2382(13) .3864(11) -.0348(6) .0349(19) Uani d . 1 . . C C5 .2504(11) .5249(13) -.0040(6) .037(2) Uani d . 1 . . C C6 .2323(13) .6329(11) -.0624(8) .045(2) Uani d . 1 . . C H6 .2443 .7233 -.0420 .054 Uiso calc R 1 . . H C7 .1960(17) .6050(12) -.1525(9) .059(3) Uani d . 1 . . C H7 .1802 .6775 -.1932 .071 Uiso calc R 1 . . H C8 .1823(16) .4684(12) -.1841(8) .053(3) Uani d . 1 . . C H8 .1573 .4513 -.2452 .063 Uiso calc R 1 . . H C9 .2059(15) .3601(12) -.1246(6) .045(2) Uani d . 1 . . C H9 .1998 .2696 -.1455 .054 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hg .0501(3) .0338(3) .0499(3) .00136(17) .00107(17) .00100(16) Cl1 .0449(15) .0474(14) .0458(13) .0073(11) .0047(10) .0097(10) Cl2 .0428(14) .0475(13) .0400(12) -.0062(11) .0021(10) -.0016(10) S1 .0629(19) .0352(13) .0489(15) -.0016(12) .0044(12) -.0127(11) C2 .032(5) .038(5) .042(5) -.008(4) .003(4) -.006(4) C21 .069(8) .048(6) .047(6) -.004(6) -.008(5) .006(5) N3 .046(5) .029(4) .036(4) .001(4) .003(3) -.004(3) C4 .036(5) .032(5) .037(5) .001(4) .006(4) .004(4) C5 .026(5) .049(6) .034(5) .003(4) .000(4) -.004(4) C6 .034(5) .030(5) .070(7) -.008(4) -.001(5) .001(5) C7 .063(8) .045(6) .069(8) .005(6) .002(6) .018(6) C8 .061(8) .055(7) .043(6) .004(6) .008(5) .008(5) C9 .058(7) .047(6) .029(5) .005(5) -.002(4) .002(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Hg N3 . 2.236(8) yes Hg Cl1 . 2.428(3) yes Hg Cl2 . 2.459(3) yes Hg Cl2 3 2.874(3) yes Hg Cl1 3_655 2.964(3) yes Cl1 Hg 3_655 2.964(3) no Cl2 Hg 3 2.874(3) no S1 C2 . 1.734(10) no S1 C5 . 1.744(9) no C2 N3 . 1.282(12) no C2 C21 . 1.459(14) no C21 H211 . .9600 no C21 H212 . .9600 no C21 H213 . .9600 no N3 C4 . 1.415(13) no C4 C9 . 1.365(13) no C4 C5 . 1.420(16) no C5 C6 . 1.362(15) no C6 C7 . 1.375(17) no C6 H6 . .9300 no C7 C8 . 1.406(16) no C7 H7 . .9300 no C8 C9 . 1.376(14) no C8 H8 . .9300 no C9 H9 . .9300 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 2 4 -1 3 5 1 5 3 -1 3 7 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N3 Hg Cl1 . . 122.9(2) yes N3 Hg Cl2 . . 118.1(2) yes Cl1 Hg Cl2 . . 118.84(9) yes N3 Hg Cl2 . 3 94.6(2) yes Cl1 Hg Cl2 . 3 92.12(8) yes Cl2 Hg Cl2 . 3 87.40(8) yes N3 Hg Cl1 . 3_655 87.6(2) yes Cl1 Hg Cl1 . 3_655 87.08(8) yes Cl2 Hg Cl1 . 3_655 91.18(8) yes Cl2 Hg Cl1 3 3_655 177.80(7) yes Hg Cl1 Hg . 3_655 92.92(8) yes Hg Cl2 Hg . 3 92.60(8) yes C2 S1 C5 . . 90.9(5) no N3 C2 C21 . . 126.0(9) no N3 C2 S1 . . 113.6(7) no C21 C2 S1 . . 120.4(7) no C2 C21 H211 . . 109.5 no C2 C21 H212 . . 109.5 no H211 C21 H212 . . 109.5 no C2 C21 H213 . . 109.5 no H211 C21 H213 . . 109.5 no H212 C21 H213 . . 109.5 no C2 N3 C4 . . 114.7(9) no C2 N3 Hg . . 124.5(7) no C4 N3 Hg . . 120.8(6) no C9 C4 N3 . . 128.7(10) no C9 C4 C5 . . 119.8(9) no N3 C4 C5 . . 111.5(8) no C6 C5 C4 . . 121.2(9) no C6 C5 S1 . . 129.5(10) no C4 C5 S1 . . 109.2(8) no C5 C6 C7 . . 118.4(10) no C5 C6 H6 . . 120.8 no C7 C6 H6 . . 120.8 no C6 C7 C8 . . 121.0(11) no C6 C7 H7 . . 119.5 no C8 C7 H7 . . 119.5 no C9 C8 C7 . . 120.1(11) no C9 C8 H8 . . 120.0 no C7 C8 H8 . . 120.0 no C4 C9 C8 . . 119.4(10) no C4 C9 H9 . . 120.3 no C8 C9 H9 . . 120.3 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C5 S1 C2 N3 2.0(8) no C5 S1 C2 C21 -178.2(9) no C21 C2 N3 C4 178.5(10) no S1 C2 N3 C4 -1.7(11) no C2 N3 C4 C9 -179.3(9) no C2 N3 C4 C5 .3(12) no C9 C4 C5 C6 -.7(14) no N3 C4 C5 C6 179.7(8) no C9 C4 C5 S1 -179.2(8) no N3 C4 C5 S1 1.2(10) no C2 S1 C5 C6 179.9(9) no C2 S1 C5 C4 -1.8(7) no C4 C5 C6 C7 2.0(15) no S1 C5 C6 C7 -179.9(8) no C5 C6 C7 C8 -1.6(17) no C6 C7 C8 C9 -.2(19) no N3 C4 C9 C8 178.4(10) no C5 C4 C9 C8 -1.1(15) no C7 C8 C9 C4 1.6(18) no