# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2006 data_global _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_cambridge 0440 _publ_section_title ;Anion-Recognition Studies of a Re(I)-Based square Containing the Dipyridyl-Amide Ligand ; _publ_contact_author_name 'Biing-Chiau Tzeng' _publ_contact_author_email CHEBCT@CCU.EDU.TW loop_ _publ_author_name 'Biing-Chiau Tzeng' 'Yen-Fei Chen' 'Cho-Chun Hu' 'Gene-Hsiang Lee' ; Shie-Ming Peng ; 'Chia-Chin Wu' # Attachment 'L.cif' data_ic11025 _database_code_depnum_ccdc_archive 'CCDC 618524' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H10 N4 O2' _chemical_formula_weight 242.24 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.3729(6) _cell_length_b 14.6999(10) _cell_length_c 9.1764(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.917(2) _cell_angle_gamma 90.00 _cell_volume 1115.79(13) _cell_formula_units_Z 4 _cell_measurement_temperature 150(1) _cell_measurement_reflns_used 1592 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 23.51 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 504 _exptl_absorpt_coefficient_mu 0.103 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9717 _exptl_absorpt_correction_T_max 0.9918 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(1) _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 'BRUKER SMART APEXCCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9828 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0410 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 27.50 _reflns_number_total 2558 _reflns_number_gt 2114 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _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^)+(0.0504P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2558 _refine_ls_number_parameters 163 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1193 _refine_ls_wR_factor_gt 0.1121 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.002 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 O1 O 0.91952(15) 0.95892(8) 1.12971(13) 0.0282(3) Uani 1 1 d . . . O2 O 0.71030(15) 0.90546(8) 0.78328(13) 0.0270(3) Uani 1 1 d . . . N1 N 0.90400(17) 0.82224(9) 1.00808(15) 0.0189(3) Uani 1 1 d . . . H1A H 0.8578 0.7955 0.9265 0.023 Uiso 1 1 calc R . . N2 N 0.67714(16) 1.02702(9) 0.93228(14) 0.0185(3) Uani 1 1 d . . . H2A H 0.7124 1.0498 1.0201 0.022 Uiso 1 1 calc R . . N3 N 1.21685(18) 0.65504(10) 1.29622(16) 0.0244(3) Uani 1 1 d . . . N4 N 0.33058(18) 1.18956(9) 0.67075(16) 0.0236(3) Uani 1 1 d . . . C1 C 0.8663(2) 0.91046(11) 1.02648(18) 0.0196(3) Uani 1 1 d . . . C2 C 0.7423(2) 0.94693(10) 0.89837(18) 0.0195(3) Uani 1 1 d . . . C3 C 1.1192(2) 0.62291(11) 1.17779(19) 0.0250(4) Uani 1 1 d . . . H3A H 1.1214 0.5594 1.1590 0.030 Uiso 1 1 calc R . . C4 C 1.0158(2) 0.67609(11) 1.08141(19) 0.0223(4) Uani 1 1 d . . . H4A H 0.9496 0.6495 0.9990 0.027 Uiso 1 1 calc R . . C5 C 1.00997(19) 0.76943(11) 1.10695(17) 0.0182(3) Uani 1 1 d . . . C6 C 1.1115(2) 0.80456(11) 1.22779(18) 0.0215(4) Uani 1 1 d . . . H6A H 1.1128 0.8678 1.2491 0.026 Uiso 1 1 calc R . . C7 C 1.2107(2) 0.74472(11) 1.31633(19) 0.0236(4) Uani 1 1 d . . . H7A H 1.2802 0.7696 1.3983 0.028 Uiso 1 1 calc R . . C8 C 0.3855(2) 1.11273(12) 0.61809(19) 0.0284(4) Uani 1 1 d . . . H8A H 0.3439 1.0965 0.5193 0.034 Uiso 1 1 calc R . . C9 C 0.4980(2) 1.05510(11) 0.69603(19) 0.0258(4) Uani 1 1 d . . . H9A H 0.5327 1.0017 0.6516 0.031 Uiso 1 1 calc R . . C10 C 0.55915(19) 1.07723(10) 0.84123(17) 0.0175(3) Uani 1 1 d . . . C11 C 0.4998(2) 1.15527(10) 0.90003(18) 0.0188(3) Uani 1 1 d . . . H11A H 0.5350 1.1715 1.0001 0.023 Uiso 1 1 calc R . . C12 C 0.3894(2) 1.20869(11) 0.81127(18) 0.0210(4) Uani 1 1 d . . . H12A H 0.3527 1.2626 0.8527 0.025 Uiso 1 1 calc R . . 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 O1 0.0331(7) 0.0200(6) 0.0271(7) -0.0042(5) -0.0090(5) 0.0056(5) O2 0.0349(8) 0.0204(6) 0.0223(6) -0.0035(5) -0.0064(5) 0.0060(5) N1 0.0211(7) 0.0170(7) 0.0169(7) 0.0000(5) -0.0024(6) 0.0029(5) N2 0.0208(7) 0.0167(6) 0.0160(7) 0.0008(5) -0.0036(5) 0.0019(5) N3 0.0253(8) 0.0224(7) 0.0236(8) 0.0036(6) -0.0020(6) 0.0024(6) N4 0.0266(8) 0.0213(7) 0.0207(7) 0.0015(6) -0.0029(6) 0.0036(6) C1 0.0191(8) 0.0182(8) 0.0208(8) 0.0014(6) 0.0011(7) 0.0010(6) C2 0.0206(9) 0.0155(8) 0.0215(8) 0.0024(6) 0.0003(7) -0.0014(6) C3 0.0310(10) 0.0187(8) 0.0240(9) 0.0022(6) 0.0002(8) 0.0010(7) C4 0.0237(9) 0.0208(8) 0.0207(9) 0.0006(6) -0.0020(7) 0.0002(7) C5 0.0164(8) 0.0200(8) 0.0181(8) 0.0039(6) 0.0027(6) 0.0017(6) C6 0.0219(9) 0.0174(8) 0.0240(9) 0.0004(6) 0.0001(7) -0.0001(6) C7 0.0211(9) 0.0241(8) 0.0233(9) 0.0003(7) -0.0041(7) 0.0000(7) C8 0.0342(11) 0.0294(9) 0.0181(9) -0.0020(7) -0.0065(8) 0.0076(8) C9 0.0313(10) 0.0226(9) 0.0215(9) -0.0035(7) -0.0022(7) 0.0078(7) C10 0.0178(8) 0.0149(7) 0.0185(8) 0.0030(6) -0.0010(6) -0.0022(6) C11 0.0199(8) 0.0171(7) 0.0180(8) -0.0011(6) -0.0019(6) -0.0016(6) C12 0.0219(9) 0.0172(8) 0.0232(9) 0.0004(6) 0.0011(7) 0.0015(6) _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 O1 C1 1.2134(19) . ? O2 C2 1.2129(19) . ? N1 C1 1.3516(19) . ? N1 C5 1.401(2) . ? N2 C2 1.354(2) . ? N2 C10 1.401(2) . ? N3 C7 1.333(2) . ? N3 C3 1.340(2) . ? N4 C8 1.338(2) . ? N4 C12 1.337(2) . ? C1 C2 1.539(2) . ? C3 C4 1.381(2) . ? C4 C5 1.394(2) . ? C5 C6 1.388(2) . ? C6 C7 1.384(2) . ? C8 C9 1.381(2) . ? C9 C10 1.390(2) . ? C10 C11 1.392(2) . ? C11 C12 1.379(2) . ? 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 C1 N1 C5 125.97(14) . . ? C2 N2 C10 126.37(13) . . ? C7 N3 C3 115.39(14) . . ? C8 N4 C12 115.48(14) . . ? O1 C1 N1 126.59(15) . . ? O1 C1 C2 120.96(14) . . ? N1 C1 C2 112.45(14) . . ? O2 C2 N2 126.50(15) . . ? O2 C2 C1 121.45(14) . . ? N2 C2 C1 112.05(13) . . ? N3 C3 C4 124.26(15) . . ? C3 C4 C5 118.98(16) . . ? C6 C5 C4 117.86(15) . . ? C6 C5 N1 123.99(14) . . ? C4 C5 N1 118.14(14) . . ? C7 C6 C5 118.04(15) . . ? N3 C7 C6 125.45(16) . . ? N4 C8 C9 125.16(16) . . ? C8 C9 C10 118.24(15) . . ? C11 C10 C9 117.65(15) . . ? C11 C10 N2 117.65(14) . . ? C9 C10 N2 124.70(14) . . ? C12 C11 C10 119.16(15) . . ? N4 C12 C11 124.26(15) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.282 _refine_diff_density_min -0.239 _refine_diff_density_rms 0.048