#------------------------------------------------------------------------------ #$Date: 2016-02-19 22:18:51 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176760 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011895.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_2011895 loop_ _publ_author_name 'Matkovi\'c-\S)mercury(II) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 409 _journal_page_last 411 _journal_paper_doi 10.1107/S0108270101001822 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Hg(C4 H8 N2 S)I2 ]' _chemical_formula_moiety 'C4 H8 Hg I2 N2 S' _chemical_formula_sum 'C4 H8 Hg I2 N2 S' _chemical_formula_weight 570.57 _chemical_name_systematic ; diiodo-3,4,5,6-tetrahydropyrimidinium-2-thiolato mercury(II) ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.826(2) _cell_length_b 7.3920(10) _cell_length_c 11.447(2) _cell_measurement_temperature 200(2) _cell_volume 1085.3(3) _computing_molecular_graphics 'PLATON98 (Spek, 1990)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 200 _diffrn_measured_fraction_theta_full .990 _diffrn_measured_fraction_theta_max .990 _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .062 _diffrn_reflns_av_sigmaI/netI .0277 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 10676 _diffrn_reflns_theta_full 28.26 _diffrn_reflns_theta_max 28.26 _diffrn_reflns_theta_min 3.18 _exptl_absorpt_coefficient_mu 20.007 _exptl_absorpt_correction_T_max .135 _exptl_absorpt_correction_T_min .059 _exptl_absorpt_correction_type semiempirical _exptl_absorpt_process_details '(XEMP; Sheldrick, 1988)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 3.492 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 992 _exptl_crystal_size_max .2 _exptl_crystal_size_mid .1 _exptl_crystal_size_min .1 _refine_diff_density_max .663 _refine_diff_density_min -.836 _refine_ls_extinction_coef .00466(19) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 59 _refine_ls_number_reflns 1428 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all .0293 _refine_ls_R_factor_gt .0247 _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^)+(0.0169P)^2^+1.6028P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0565 _reflns_number_gt 1286 _reflns_number_total 1428 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na1502.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 'Orthorhombic' changed to 'orthorhombic' 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 1085.3(4) _cod_database_code 2011895 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, 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 .09785(2) .2235(4) .06137(3) .0556(5) Uani d P .50 . . Hg I1 .13565(4) .2500 .29164(4) .04968(15) Uani d S 1 . . I I2 -.09545(3) .2500 -.03145(4) .04647(14) Uani d S 1 . . I S .25088(12) .2500 -.06643(14) .0439(3) Uani d S 1 . . S C1 .1848(4) .2500 -.1991(5) .0348(11) Uani d S 1 . . C N .1606(3) .0979(5) -.2489(3) .0542(10) Uani d . 1 . . N H .1769 -.0010 -.2137 .065 Uiso calc R 1 . . H C2 .1068(4) .0850(9) -.3627(5) .0671(15) Uani d . 1 . . C H2A .0634 -.0223 -.3649 .080 Uiso calc R 1 . . H H2B .1575 .0769 -.4254 .080 Uiso calc R 1 . . H C3 .0415(5) .2500 -.3776(6) .070(2) Uani d S 1 . . C H3A .0102 .2500 -.4547 .084 Uiso calc SR 1 . . H H3B -.0142 .2500 -.3202 .084 Uiso calc SR 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 .04130(18) .0915(15) .03403(17) -.0034(3) -.00217(10) -.0013(2) I1 .0572(3) .0607(3) .0311(2) .000 .00020(17) .000 I2 .0346(2) .0473(2) .0575(3) .000 -.00502(16) .000 S .0327(7) .0602(9) .0387(7) .000 -.0036(6) .000 C1 .028(2) .039(3) .037(3) .000 .006(2) .000 N .073(3) .0420(19) .048(2) -.0043(19) -.011(2) -.0030(17) C2 .075(4) .077(4) .049(3) -.026(3) -.006(3) -.011(3) C3 .033(3) .140(8) .036(3) .000 .000(3) .000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 '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' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -.4742 1.8119 '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' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Hg Hg S 7_565 . 85.43(6) ? Hg Hg I1 7_565 . 85.82(6) ? S Hg I1 . . 115.74(4) yes Hg Hg I2 7_565 . 85.85(6) ? S Hg I2 . . 119.53(4) yes I1 Hg I2 . . 123.06(2) yes Hg I1 Hg . 7_565 8.35(11) ? Hg I2 Hg . 7_565 8.30(11) ? C1 S Hg . 7_565 97.50(18) ? C1 S Hg . . 97.5(2) yes Hg S Hg 7_565 . 9.14(12) ? N C1 N . 7_565 120.1(6) yes N C1 S . . 120.0(3) yes N C1 S 7_565 . 120.0(3) ? C1 N C2 . . 123.6(4) yes N C2 C3 . . 108.1(5) yes C2 C3 C2 7_565 . 109.9(6) yes 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 Hg 7_565 .391(5) ? Hg S . 2.456(2) yes Hg I1 . 2.6872(7) yes Hg I2 . 2.7044(6) yes I1 Hg 7_565 2.6872(7) ? I2 Hg 7_565 2.7044(6) ? S C1 . 1.740(6) yes S Hg 7_565 2.456(2) ? C1 N . 1.298(5) yes C1 N 7_565 1.298(5) ? N C2 . 1.477(7) yes C2 C3 . 1.490(7) yes C3 C2 7_565 1.490(7) ?