#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/34/2103469.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_2103469 loop_ _publ_author_name 'Hostettler, Marc' 'Birkedal, Henrik' 'Schwarzenbach, Dieter' _publ_section_title ; The structure of orange HgI~2~. I. Polytypic layer structure ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 903 _journal_page_last 913 _journal_volume 58 _journal_year 2002 _chemical_formula_moiety HgI2 _chemical_formula_sum 'Hg I2' _chemical_formula_weight 454.39 _chemical_melting_point 529 _chemical_name_common 'mercuric iodide' _chemical_name_systematic ; ? ; _space_group_IT_number 141 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2' _symmetry_space_group_name_H-M 'I 41/a m d :2' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 16 _cell_length_a 8.7863(5) _cell_length_b 8.7863(5) _cell_length_c 24.667(3) _cell_measurement_reflns_used 618 _cell_measurement_temperature 200.0(10) _cell_measurement_theta_max 24.11 _cell_measurement_theta_min 14.28 _cell_volume 1904.3(3) _computing_cell_refinement 'Kuma CrysAlis' _computing_data_collection 'Kuma CrysAlis' _computing_data_reduction 'Kuma CrysAlis' _computing_molecular_graphics Cerius2 _computing_publication_material 'Cerius2, Bruker Shelxtl' _computing_structure_refinement 'STACK (Birkedal et al., 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 200.0(10) _diffrn_detector_area_resol_mean 17.07 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Kuma CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0730 _diffrn_reflns_av_sigmaI/netI 0.0084 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 843 _diffrn_reflns_theta_full 26.38 _diffrn_reflns_theta_max 26.58 _diffrn_reflns_theta_min 3.67 _exptl_absorpt_coefficient_mu 45.090 _exptl_absorpt_correction_T_max 0.411 _exptl_absorpt_correction_T_min 0.017 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'based on the shape of the crystal' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 6.340 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'truncated pyramid' _exptl_crystal_F_000 2976 _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 'not computed with STACK' _refine_diff_density_min 'not computed with STACK' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 20 _refine_ls_number_reflns 585 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.066 _refine_ls_R_factor_all 0.065 _refine_ls_R_factor_gt 0.065 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'calc w=1/[\s^2^(Yo^2^)+(0.03030P)^2^+4.60896P] where P=(Yo+2Yc)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.131 _refine_ls_wR_factor_ref 0.131 _reflns_number_gt 585 _reflns_number_total 585 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file bk0119.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M I41/amd _cod_original_cell_volume 1904.3(4) _cod_database_code 2103469 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z+1/2' 'x, -y, -z' 'y+1/4, x+3/4, -z+1/4' '-y+1/4, -x+1/4, -z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1' 'x+1/2, -y+1/2, -z+1/2' 'y+3/4, x+5/4, -z+3/4' '-y+3/4, -x+3/4, -z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z-1/2' '-x, y, z' '-y-1/4, -x-3/4, z-1/4' 'y-1/4, x-1/4, z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' '-y+1/4, -x-1/4, z+1/4' 'y+1/4, x+1/4, z-1/4' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source I I -0.4742 1.8119 '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_ _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_type_symbol Hg 0.74792(15) 0.25 0.062320(10) 0.0315(2) Uani d P 1 Hg I1 0.50 0.75 0.25752(9) 0.0249(6) Uani d P 1 I I2 0.76416(14) 0.51416(14) 0.125 0.0331(3) Uani d P 1 I I3 0.50 0.25 0.25758(12) 0.0333(7) Uani d P 1 I 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 0.0266(4) 0.0360(4) 0.0318(2) 0.0 0.0003(3) 0.0 I1 0.0304(11) 0.0261(10) 0.0182(9) 0.0 0.0 0.0 I2 0.0313(4) 0.0313(4) 0.0364(6) -0.0034(4) 0.0001(2) -0.0001(2) I3 0.0335(12) 0.0355(12) 0.0308(12) 0.0 0.0 0.0