#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/47/2014743.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_2014743 loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' 'Wardell, James L.' _publ_section_title ; Diphenylmercury, redetermined at 120K: sheets built from a single C---H···\p(arene) hydrogen bond ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m107 _journal_page_last m108 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac '[Hg (C6 H5)2]' _chemical_formula_moiety 'C12 H10 Hg' _chemical_formula_sum 'C12 H10 Hg' _chemical_formula_weight 354.79 _chemical_name_systematic ; Diphenylmercury ; _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' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 95.485(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.6222(3) _cell_length_b 8.0912(4) _cell_length_c 10.5852(5) _cell_measurement_reflns_used 1098 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 3.17 _cell_volume 479.32(4) _computing_cell_refinement 'DENZO (Otwinowski & Minor, 1997) and COLLECT' _computing_data_collection 'COLLECT (Hooft, 1999)' _computing_data_reduction 'DENZO and COLLECT' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'SHELXL97 and PRPKAPPA (Ferguson, 1999)' _computing_structure_refinement 'OSCAIL and SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 9.091 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator 'graphite (Nonius, 1997)' _diffrn_radiation_source 'Bruker-Nonius FR91 rotating anode' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0225 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 7117 _diffrn_reflns_theta_full 27.52 _diffrn_reflns_theta_max 27.52 _diffrn_reflns_theta_min 3.17 _diffrn_standards_decay_% nil _exptl_absorpt_coefficient_mu 15.999 _exptl_absorpt_correction_T_max 0.527 _exptl_absorpt_correction_T_min 0.088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 324 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.707 _refine_diff_density_min -0.873 _refine_ls_extinction_coef 0.0133(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 62 _refine_ls_number_reflns 1098 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0259 _refine_ls_R_factor_gt 0.0168 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.2975P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0406 _refine_ls_wR_factor_ref 0.0446 _reflns_number_gt 837 _reflns_number_total 1098 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1803.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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_database_code 2014743 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 Hg1 0.5000 0.5000 0.5000 0.01832(12) Uani d S 1 . . Hg C1 0.7711(6) 0.6208(5) 0.4146(3) 0.0195(8) Uani d . 1 . . C C2 0.9167(7) 0.7397(5) 0.4779(3) 0.0190(7) Uani d . 1 . . C C3 1.1047(6) 0.8126(4) 0.4233(3) 0.0191(8) Uani d . 1 . . C C4 1.1532(6) 0.7684(5) 0.3003(3) 0.0186(7) Uani d . 1 . . C C5 1.0092(6) 0.6516(4) 0.2355(3) 0.0202(8) Uani d . 1 . . C C6 0.8206(6) 0.5779(5) 0.2917(3) 0.0213(8) Uani d . 1 . . C H2 0.8859 0.7719 0.5611 0.023 Uiso calc R 1 . . H H3 1.2012 0.8928 0.4693 0.023 Uiso calc R 1 . . H H4 1.2823 0.8175 0.2623 0.022 Uiso calc R 1 . . H H5 1.0388 0.6211 0.1518 0.024 Uiso calc R 1 . . H H6 0.7246 0.4974 0.2457 0.026 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 Hg1 0.01561(15) 0.01792(15) 0.02234(16) 0.00019(7) 0.00656(8) 0.00452(8) C1 0.0155(17) 0.0186(19) 0.0247(18) 0.0043(15) 0.0032(14) 0.0057(15) C2 0.0231(18) 0.0172(19) 0.0174(17) 0.0030(16) 0.0052(14) 0.0007(14) C3 0.0176(18) 0.0173(19) 0.0225(18) -0.0028(14) 0.0025(14) -0.0002(15) C4 0.0173(17) 0.0189(19) 0.0198(17) 0.0013(14) 0.0024(13) 0.0039(15) C5 0.0230(18) 0.023(2) 0.0154(16) 0.0014(15) 0.0048(14) 0.0021(15) C6 0.0216(19) 0.019(2) 0.0230(19) -0.0015(17) 0.0017(14) -0.0004(16) 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 Hg1 C1 . 2.088(3) y C1 C2 . 1.393(5) y C2 C3 . 1.384(5) y C3 C4 . 1.402(5) y C4 C5 . 1.383(5) y C5 C6 . 1.398(5) y C6 C1 . 1.400(5) y C2 H2 . 0.95 no C3 H3 . 0.95 no C4 H4 . 0.95 no C5 H5 . 0.95 no C6 H6 . 0.95 no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 '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 _geom_angle_publ_flag C2 C1 C6 117.3(3) no C2 C1 Hg1 122.3(3) no C6 C1 Hg1 120.3(3) no C3 C2 C1 122.0(3) no C3 C2 H2 119.0 no C1 C2 H2 119.0 no C2 C3 C4 120.2(3) no C2 C3 H3 119.9 no C4 C3 H3 119.9 no C5 C4 C3 118.6(3) no C5 C4 H4 120.7 no C3 C4 H4 120.7 no C4 C5 C6 120.8(3) no C4 C5 H5 119.6 no C6 C5 H5 119.6 no C5 C6 C1 121.0(4) no C5 C6 H6 119.5 no C1 C6 H6 119.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C6 H6 Cg 2_645 0.95 2.84 3.759(4) 164 y 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 C6 C1 C2 C3 -0.6(5) no Hg1 C1 C2 C3 176.3(3) no C1 C2 C3 C4 0.4(6) no C2 C3 C4 C5 0.2(5) no C3 C4 C5 C6 -0.6(5) no C4 C5 C6 C1 0.4(5) no C2 C1 C6 C5 0.2(5) no Hg1 C1 C6 C5 -176.8(3) no _cod_database_fobs_code 2014743