#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704989.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7704989 loop_ _publ_author_name 'Samie, Ali' 'Salimi, Alireza' 'Garrison, Jered C.' _publ_section_title ; Coordination Chemistry of Mercury (II) Halide complexes: A Combined Experimental, Theoretical and (ICSD & CSD) Database study on the Relationship between Inorganic and Organic Units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01541E _journal_year 2020 _chemical_formula_moiety 'C16 H11 Hg I2 N O2' _chemical_formula_sum 'C16 H11 Hg I2 N O2' _chemical_formula_weight 703.65 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-07-13 deposited with the CCDC. 2020-07-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 118.052(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.8530(8) _cell_length_b 4.27030(10) _cell_length_c 21.8431(9) _cell_measurement_reflns_used 8272 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.8420 _cell_measurement_theta_min 4.0230 _cell_volume 1716.59(13) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'ORTEP-3 for windows (Farrugia, 2012)' _computing_publication_material 'WinGx (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2005)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2603 _diffrn_detector_type Onyx _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx, Ultra' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0594 _diffrn_reflns_av_unetI/netI 0.0421 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 10570 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 66.989 _diffrn_reflns_theta_max 66.989 _diffrn_reflns_theta_min 4.055 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 44.373 _exptl_absorpt_correction_T_max 0.0784 _exptl_absorpt_correction_T_min 0.0093 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 2.723 _exptl_crystal_description needle _exptl_crystal_F_000 1264 _exptl_crystal_size_max 0.2000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.0500 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 3.907 _refine_diff_density_min -1.571 _refine_diff_density_rms 0.414 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 199 _refine_ls_number_reflns 3047 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.092 _refine_ls_R_factor_all 0.0687 _refine_ls_R_factor_gt 0.0680 _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^)+(0.1404P)^2^+0.4715P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1671 _refine_ls_wR_factor_ref 0.1694 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2949 _reflns_number_total 3047 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx6 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7704989 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _exptl_absorpt_correction_t_ave 0.0454 _shelx_res_file ; TITL iran_as17 actone in P 21/c shelx.res created by SHELXL-2018/3 at 23:10:07 on 09-Jul-2020 CELL 1.54184 20.8530 4.2703 21.8431 90.000 118.052 90.000 ZERR 4.00 0.0008 0.0001 0.0009 0.000 0.005 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H HG I N O UNIT 64 44 4 8 4 8 MERG 2 OMIT -2.00 134.00 FMAP 2 PLAN 20 ACTA BOND LIST 4 L.S. 40 TEMP -173.00 WGHT 0.140400 0.471500 FVAR 1.21375 N1 5 0.150313 0.395451 0.232400 11.00000 0.05076 0.05976 = 0.05483 0.00728 0.02435 0.00563 O2B 6 0.407267 0.435349 0.364811 11.00000 0.04798 0.07134 = 0.05452 -0.00623 0.02255 0.00111 O1 6 0.357362 0.128045 0.268899 11.00000 0.05189 0.08510 = 0.06692 -0.02165 0.02596 0.00019 C11 1 0.350602 0.306479 0.308914 11.00000 0.04758 0.06594 = 0.04997 -0.00217 0.02334 -0.00077 C13 1 0.216372 0.317137 0.244015 11.00000 0.05077 0.06720 = 0.05649 -0.00781 0.02742 0.00260 AFIX 43 H13 2 0.221037 0.193406 0.210179 11.00000 -1.20000 AFIX 0 C12 1 0.279712 0.405415 0.303052 11.00000 0.04866 0.05718 = 0.05092 0.00301 0.02555 0.00378 C15 1 0.203126 0.665900 0.341357 11.00000 0.04957 0.07241 = 0.05384 -0.00964 0.02526 0.00246 AFIX 43 H15 2 0.196677 0.786224 0.374638 11.00000 -1.20000 AFIX 0 C14 1 0.143692 0.568609 0.281140 11.00000 0.04317 0.05760 = 0.05135 0.00424 0.02238 0.00434 AFIX 43 H14 2 0.096460 0.625023 0.273585 11.00000 -1.20000 AFIX 0 C16 1 0.273555 0.584789 0.352969 11.00000 0.03914 0.06364 = 0.05431 0.00185 0.02123 -0.00091 AFIX 43 H16 2 0.315421 0.650929 0.393678 11.00000 -1.20000 AFIX 0 C2 1 0.477013 0.370625 0.371670 11.00000 0.04538 0.06078 = 0.04344 -0.00776 0.01826 -0.00375 C1 1 0.522894 0.183271 0.425186 11.00000 0.05182 0.07083 = 0.05059 0.00270 0.02391 -0.00682 AFIX 43 H1 2 0.507255 0.093216 0.455689 11.00000 -1.20000 AFIX 0 C10 1 0.592968 0.125170 0.434702 11.00000 0.04770 0.05904 = 0.04909 -0.00759 0.02213 -0.00660 C5 1 0.614764 0.262489 0.387560 11.00000 0.05117 0.06331 = 0.05116 -0.01039 0.02337 -0.01013 C3 1 0.497213 0.511885 0.325302 11.00000 0.04675 0.06355 = 0.05257 -0.00220 0.01956 -0.00450 AFIX 43 H3 2 0.464644 0.644285 0.289033 11.00000 -1.20000 AFIX 0 C4 1 0.566153 0.451431 0.334314 11.00000 0.05747 0.05885 = 0.05502 -0.00586 0.02938 -0.00730 AFIX 43 H4 2 0.580728 0.542045 0.303083 11.00000 -1.20000 AFIX 0 C9 1 0.643553 -0.068066 0.489453 11.00000 0.05042 0.06149 = 0.04950 -0.00027 0.02038 -0.00268 AFIX 43 H9 2 0.630089 -0.158171 0.521522 11.00000 -1.20000 AFIX 0 C6 1 0.685631 0.191802 0.396986 11.00000 0.05127 0.05941 = 0.06618 -0.00409 0.03180 -0.00699 AFIX 43 H6 2 0.700477 0.276457 0.365426 11.00000 -1.20000 AFIX 0 C8 1 0.711325 -0.125264 0.496343 11.00000 0.04950 0.06631 = 0.06044 -0.00161 0.01417 -0.00357 AFIX 43 H8 2 0.744210 -0.255434 0.532931 11.00000 -1.20000 AFIX 0 C7 1 0.732613 0.007228 0.449666 11.00000 0.04213 0.06444 = 0.07321 -0.00260 0.02459 -0.00805 AFIX 43 H7 2 0.779801 -0.032441 0.455013 11.00000 -1.20000 AFIX 0 MOLE 1 HG1 3 0.043901 0.285919 0.115711 11.00000 0.04781 0.05849 = 0.05874 -0.00272 0.02453 0.00520 I1 4 0.110066 -0.103197 0.070022 11.00000 0.04685 0.05217 = 0.05772 -0.00220 0.02642 0.00052 I2 4 -0.054255 0.617266 0.130269 11.00000 0.04904 0.05320 = 0.06989 0.00101 0.03299 0.00184 HKLF 4 REM iran_as17 actone in P 21/c REM wR2 = 0.1694, GooF = S = 1.092, Restrained GooF = 1.092 for all data REM R1 = 0.0680 for 2949 Fo > 4sig(Fo) and 0.0687 for all 3047 data REM 199 parameters refined using 0 restraints END WGHT 0.1404 0.4622 REM Highest difference peak 3.907, deepest hole -1.571, 1-sigma level 0.414 Q1 1 0.0696 0.2923 0.1671 11.00000 0.05 3.91 Q2 1 0.0223 0.2867 0.0674 11.00000 0.05 3.83 Q3 1 0.0291 0.4374 0.1222 11.00000 0.05 3.12 Q4 1 0.0638 0.4345 0.1066 11.00000 0.05 2.99 Q5 1 0.0878 -0.1061 0.0204 11.00000 0.05 2.72 Q6 1 -0.0758 0.6023 0.0780 11.00000 0.05 2.68 Q7 1 0.0234 0.1592 0.1201 11.00000 0.05 2.65 Q8 1 0.1337 -0.1055 0.1179 11.00000 0.05 2.62 Q9 1 0.0712 0.1828 0.1119 11.00000 0.05 2.58 Q10 1 -0.0324 0.6105 0.1799 11.00000 0.05 2.51 Q11 1 -0.0444 0.4690 0.1237 11.00000 0.05 2.19 Q12 1 0.0786 -0.0539 0.0715 11.00000 0.05 2.12 Q13 1 0.0999 0.0470 0.0742 11.00000 0.05 2.02 Q14 1 -0.0661 0.4726 0.1387 11.00000 0.05 2.00 Q15 1 0.1335 0.0081 0.0602 11.00000 0.05 1.82 Q16 1 0.1457 -0.1707 0.0705 11.00000 0.05 1.61 Q17 1 -0.0927 0.6892 0.1315 11.00000 0.05 1.54 Q18 1 -0.0395 0.7523 0.1218 11.00000 0.05 1.54 Q19 1 0.0400 -0.2248 -0.0186 11.00000 0.05 1.38 Q20 1 0.1069 0.4375 0.2116 11.00000 0.05 1.16 ; _shelx_res_checksum 51497 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.1503(4) 0.3955(19) 0.2324(4) 0.0553(16) Uani 1 1 d . . . . . O2B O 0.4073(3) 0.4353(17) 0.3648(3) 0.0586(14) Uani 1 1 d . . . . . O1 O 0.3574(4) 0.128(2) 0.2689(4) 0.0688(18) Uani 1 1 d . . . . . C11 C 0.3506(5) 0.306(2) 0.3089(5) 0.0543(19) Uani 1 1 d . . . . . C13 C 0.2164(5) 0.317(2) 0.2440(5) 0.057(2) Uani 1 1 d . . . . . H13 H 0.221037 0.193406 0.210179 0.069 Uiso 1 1 calc R U . . . C12 C 0.2797(5) 0.405(2) 0.3031(4) 0.0514(18) Uani 1 1 d . . . . . C15 C 0.2031(5) 0.666(3) 0.3414(5) 0.058(2) Uani 1 1 d . . . . . H15 H 0.196677 0.786224 0.374638 0.070 Uiso 1 1 calc R U . . . C14 C 0.1437(4) 0.569(2) 0.2811(4) 0.0506(17) Uani 1 1 d . . . . . H14 H 0.096460 0.625023 0.273585 0.061 Uiso 1 1 calc R U . . . C16 C 0.2736(4) 0.585(2) 0.3530(4) 0.0527(18) Uani 1 1 d . . . . . H16 H 0.315421 0.650929 0.393678 0.063 Uiso 1 1 calc R U . . . C2 C 0.4770(5) 0.371(2) 0.3717(4) 0.0509(17) Uani 1 1 d . . . . . C1 C 0.5229(6) 0.183(3) 0.4252(5) 0.058(2) Uani 1 1 d . . . . . H1 H 0.507255 0.093216 0.455689 0.069 Uiso 1 1 calc R U . . . C10 C 0.5930(5) 0.125(2) 0.4347(4) 0.0522(18) Uani 1 1 d . . . . . C5 C 0.6148(6) 0.262(2) 0.3876(5) 0.055(2) Uani 1 1 d . . . . . C3 C 0.4972(5) 0.512(2) 0.3253(4) 0.0558(19) Uani 1 1 d . . . . . H3 H 0.464644 0.644285 0.289033 0.067 Uiso 1 1 calc R U . . . C4 C 0.5662(5) 0.451(2) 0.3343(4) 0.0559(19) Uani 1 1 d . . . . . H4 H 0.580728 0.542045 0.303083 0.067 Uiso 1 1 calc R U . . . C9 C 0.6436(5) -0.068(2) 0.4895(4) 0.0551(19) Uani 1 1 d . . . . . H9 H 0.630089 -0.158171 0.521522 0.066 Uiso 1 1 calc R U . . . C6 C 0.6856(5) 0.192(2) 0.3970(5) 0.057(2) Uani 1 1 d . . . . . H6 H 0.700477 0.276457 0.365426 0.069 Uiso 1 1 calc R U . . . C8 C 0.7113(5) -0.125(3) 0.4963(5) 0.063(2) Uani 1 1 d . . . . . H8 H 0.744210 -0.255434 0.532931 0.076 Uiso 1 1 calc R U . . . C7 C 0.7326(5) 0.007(2) 0.4497(5) 0.061(2) Uani 1 1 d . . . . . H7 H 0.779801 -0.032441 0.455013 0.073 Uiso 1 1 calc R U . . . Hg1 Hg 0.04390(2) 0.28592(10) 0.11571(2) 0.0552(2) Uani 1 1 d . . . . . I1 I 0.11007(3) -0.10320(13) 0.07002(3) 0.0515(2) Uani 1 1 d . . . . . I2 I -0.05426(3) 0.61727(13) 0.13027(3) 0.0554(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N1 0.051(4) 0.060(4) 0.055(4) 0.007(3) 0.024(3) 0.006(3) O2B 0.048(3) 0.071(4) 0.055(3) -0.006(3) 0.023(2) 0.001(3) O1 0.052(4) 0.085(5) 0.067(4) -0.022(4) 0.026(3) 0.000(3) C11 0.048(5) 0.066(5) 0.050(4) -0.002(4) 0.023(4) -0.001(4) C13 0.051(5) 0.067(5) 0.056(4) -0.008(4) 0.027(4) 0.003(4) C12 0.049(4) 0.057(5) 0.051(4) 0.003(3) 0.026(3) 0.004(3) C15 0.050(5) 0.072(6) 0.054(4) -0.010(4) 0.025(4) 0.002(4) C14 0.043(4) 0.058(5) 0.051(4) 0.004(3) 0.022(3) 0.004(3) C16 0.039(4) 0.064(5) 0.054(4) 0.002(4) 0.021(3) -0.001(3) C2 0.045(4) 0.061(5) 0.043(3) -0.008(3) 0.018(3) -0.004(3) C1 0.052(5) 0.071(6) 0.051(4) 0.003(4) 0.024(4) -0.007(4) C10 0.048(4) 0.059(5) 0.049(4) -0.008(3) 0.022(3) -0.007(3) C5 0.051(5) 0.063(5) 0.051(4) -0.010(3) 0.023(4) -0.010(3) C3 0.047(4) 0.064(5) 0.053(4) -0.002(4) 0.020(3) -0.005(4) C4 0.057(5) 0.059(5) 0.055(4) -0.006(4) 0.029(4) -0.007(4) C9 0.050(4) 0.061(5) 0.050(4) 0.000(4) 0.020(3) -0.003(4) C6 0.051(5) 0.059(5) 0.066(5) -0.004(4) 0.032(4) -0.007(4) C8 0.049(5) 0.066(6) 0.060(5) -0.002(4) 0.014(4) -0.004(4) C7 0.042(4) 0.064(5) 0.073(5) -0.003(4) 0.025(4) -0.008(4) Hg1 0.0478(3) 0.0585(3) 0.0587(3) -0.00272(13) 0.0245(2) 0.00520(12) I1 0.0469(4) 0.0522(4) 0.0577(4) -0.00220(19) 0.0264(3) 0.00052(19) I2 0.0490(4) 0.0532(4) 0.0699(4) 0.0010(2) 0.0330(3) 0.0018(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C13 N1 C14 118.0(8) . . ? C13 N1 Hg1 119.4(6) . . ? C14 N1 Hg1 122.0(5) . . ? C11 O2B C2 115.7(7) . . ? O1 C11 O2B 123.8(9) . . ? O1 C11 C12 124.3(9) . . ? O2B C11 C12 111.9(8) . . ? N1 C13 C12 123.9(8) . . ? C16 C12 C13 118.6(8) . . ? C16 C12 C11 123.1(8) . . ? C13 C12 C11 118.3(8) . . ? C14 C15 C16 119.3(8) . . ? N1 C14 C15 122.4(8) . . ? C12 C16 C15 117.9(8) . . ? C1 C2 C3 122.8(9) . . ? C1 C2 O2B 118.4(8) . . ? C3 C2 O2B 118.8(8) . . ? C2 C1 C10 119.5(8) . . ? C1 C10 C9 122.4(8) . . ? C1 C10 C5 118.9(9) . . ? C9 C10 C5 118.7(8) . . ? C4 C5 C6 122.9(9) . . ? C4 C5 C10 119.2(9) . . ? C6 C5 C10 117.9(9) . . ? C4 C3 C2 117.6(9) . . ? C3 C4 C5 122.0(8) . . ? C8 C9 C10 120.8(9) . . ? C7 C6 C5 122.1(9) . . ? C9 C8 C7 120.6(9) . . ? C6 C7 C8 119.9(9) . . ? N1 Hg1 I2 98.25(18) . . ? N1 Hg1 I1 97.55(18) . . ? I2 Hg1 I1 163.93(2) . . ? N1 Hg1 I1 82.24(18) . 1_565 ? I2 Hg1 I1 94.063(18) . 1_565 ? I1 Hg1 I1 90.916(17) . 1_565 ? Hg1 I1 Hg1 90.917(17) . 1_545 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C13 1.321(13) . ? N1 C14 1.356(12) . ? N1 Hg1 2.514(7) . ? O2B C11 1.354(12) . ? O2B C2 1.417(11) . ? O1 C11 1.217(12) . ? C11 C12 1.484(13) . ? C13 C12 1.396(13) . ? C12 C16 1.387(13) . ? C15 C14 1.380(13) . ? C15 C16 1.411(13) . ? C2 C1 1.367(14) . ? C2 C3 1.403(13) . ? C1 C10 1.398(14) . ? C10 C9 1.427(13) . ? C10 C5 1.432(13) . ? C5 C4 1.386(14) . ? C5 C6 1.425(15) . ? C3 C4 1.381(13) . ? C9 C8 1.371(14) . ? C6 C7 1.358(15) . ? C8 C7 1.408(15) . ? Hg1 I2 2.6277(6) . ? Hg1 I1 2.6374(6) . ? Hg1 I1 3.3166(7) 1_565 ?