# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name _publ_author_address 'Li, Yanjun' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; 'Wang, Meng' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; 'Zhu, Tianxiang' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; 'Meng, Xianggao' ;College of Chemistry, Central China Normal University, Wuhan 430072,Hubei, People's Republic of China ; 'Zhong, Cheng' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; 'Chen, Xingguo' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; 'Qin, Jingui' ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; _publ_contact_author_name 'Qin Jingui' _publ_contact_author_address ;Department of Chemistry, Wuhan University, Wuhan 430072,Hubei, People's Republic of China ; _publ_contact_author_email jgqin@whu.edu.cn _publ_contact_author_phone +86-27-68752330 _publ_section_title ; Synthesis, Crystal Structure and Properties of a New Candidate for Nonlinear Optical Material in the IR Region: Hg2BrI3 ; # Attachment '- Hg2BrI3-422966.cif' #TrackingRef '- Hg2BrI3-422966.cif' data_t _database_code_depnum_ccdc_archive 'CCDC 846867' #TrackingRef '- Hg2BrI3-422966.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Br Hg2 I3' _chemical_formula_sum 'Br Hg2 I3' _chemical_formula_weight 861.79 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' Br Br -0.2901 2.4595 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _symmetry_space_group_name_Hall 'C 2c -2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x, -y, z+1/2' '-x, y, z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' _cell_length_a 4.698(1) _cell_length_b 7.2246(6) _cell_length_c 13.520(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 458.89(11) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 965 _cell_measurement_theta_min 2.99 _cell_measurement_theta_max 27.90 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 708 _exptl_absorpt_coefficient_mu 47.763 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1237 _diffrn_reflns_av_R_equivalents 0.0951 _diffrn_reflns_av_sigmaI/netI 0.1084 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 441 _reflns_number_gt 436 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+15.1524P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(1) _refine_ls_number_reflns 441 _refine_ls_number_parameters 19 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0718 _refine_ls_R_factor_gt 0.0716 _refine_ls_wR_factor_ref 0.1890 _refine_ls_wR_factor_gt 0.1885 _refine_ls_goodness_of_fit_ref 1.132 _refine_ls_restrained_S_all 1.129 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.0000 0.3392(3) 0.1672(2) 0.0516(7) Uani 1 2 d SD . . I1 I 0.0000 0.5964(4) 0.03326(19) 0.0422(9) Uani 1 2 d S . . I2 I 0.0000 0.0826(4) 0.29718(15) 0.0331(9) Uani 0.50 2 d SPD . . Br1 Br 0.0000 0.0826(4) 0.29718(15) 0.0331(9) Uani 0.50 2 d SPD . . 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 Hg1 0.0582(11) 0.0357(10) 0.0609(11) 0.0229(8) 0.000 0.000 I1 0.0451(17) 0.0351(17) 0.0464(18) 0.0051(12) 0.000 0.000 I2 0.0491(19) 0.0296(17) 0.0207(14) 0.0033(10) 0.000 0.000 Br1 0.0491(19) 0.0296(17) 0.0207(14) 0.0033(10) 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Hg1 I2 2.554(3) . ? Hg1 I1 2.595(3) . ? 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 I2 Hg1 I1 179.22(17) . . ? _diffrn_measured_fraction_theta_max 0.980 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 2.425 _refine_diff_density_min -3.799 _refine_diff_density_rms 0.698