# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email snkoner@chemistry.jdvu.ac.in _publ_contact_author_name 'S. Koner' loop_ _publ_author_name D.Saha R.Sen T.Maity 'S. Koner' data_try _database_code_depnum_ccdc_archive 'CCDC 817494' #TrackingRef 'RSK-201 final CIF-Mg-corrected2 CIF.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C7 H5 Mg N O5' _chemical_formula_weight 207.41 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' O O 0.0106 0.0060 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/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 8.7856(2) _cell_length_b 10.2316(2) _cell_length_c 8.55530(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.1070(10) _cell_angle_gamma 90.00 _cell_volume 763.13(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 90 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.805 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 0.226 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.885 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 11652 _diffrn_reflns_av_R_equivalents 0.0253 _diffrn_reflns_av_sigmaI/netI 0.0152 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.34 _diffrn_reflns_theta_max 27.78 _reflns_number_total 1794 _reflns_number_gt 1641 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART APEX II (Bruker,2010)' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics CAMERON _computing_publication_material ? _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^)+(0.0428P)^2^+0.3069P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.049(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 1794 _refine_ls_number_parameters 128 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0313 _refine_ls_R_factor_gt 0.0285 _refine_ls_wR_factor_ref 0.0842 _refine_ls_wR_factor_gt 0.0814 _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.002 _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 Mg1 Mg 0.86224(4) 0.56418(4) 0.20130(4) 0.01704(15) Uani 1 1 d . . . O4 O 0.90143(10) 0.64683(9) 0.42707(10) 0.0223(2) Uani 1 1 d . . . C1 C 1.21024(14) 0.55259(12) 0.14162(14) 0.0185(3) Uani 1 1 d . . . O3 O 1.08814(11) 0.58329(11) 0.19094(12) 0.0310(3) Uani 1 1 d . . . O2 O 0.77415(11) 0.49164(12) -0.00937(11) 0.0351(3) Uani 1 1 d . . . C2 C 1.35640(13) 0.57803(12) 0.25038(14) 0.0171(2) Uani 1 1 d . . . O5 O 0.89194(12) 0.37869(10) 0.29920(13) 0.0363(3) Uani 1 1 d . . . C3 C 1.49652(13) 0.53487(12) 0.20916(13) 0.0171(2) Uani 1 1 d . . . C4 C 1.35777(14) 0.65064(13) 0.38729(15) 0.0224(3) Uani 1 1 d . . . N1 N 1.63161(11) 0.56896(10) 0.28682(11) 0.0162(2) Uani 1 1 d . . . O1 O 0.79606(11) 0.74894(10) 0.11536(11) 0.0270(2) Uani 1 1 d . . . C7 C 1.63144(13) 0.64393(12) 0.41566(13) 0.0174(3) Uani 1 1 d . . . C6 C 1.49782(15) 0.68287(13) 0.47259(15) 0.0229(3) Uani 1 1 d . . . C5 C 0.78864(13) 0.68513(12) 0.49286(14) 0.0179(3) Uani 1 1 d . . . H3 H 1.5033 0.4810 0.1177 0.024 Uiso 1 1 d . . . H1 H 1.2612 0.6782 0.4258 0.036 Uiso 1 1 d . . . H2 H 1.5032 0.7289 0.5681 0.027 Uiso 1 1 d . . . H5 H 0.9504 0.3761 0.3915 0.050 Uiso 1 1 d . . . H4 H 0.9288 0.3126 0.2442 0.050 Uiso 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 Mg1 0.0117(2) 0.0238(2) 0.0152(2) -0.00222(14) -0.00015(15) 0.00092(15) O4 0.0151(4) 0.0320(5) 0.0190(4) -0.0053(3) -0.0010(3) 0.0006(3) C1 0.0137(6) 0.0224(6) 0.0189(6) -0.0010(4) -0.0002(4) -0.0013(4) O3 0.0122(4) 0.0479(6) 0.0330(5) -0.0095(4) 0.0024(4) 0.0000(4) O2 0.0198(5) 0.0612(7) 0.0233(5) -0.0163(5) -0.0019(4) -0.0002(5) C2 0.0132(5) 0.0211(6) 0.0166(5) 0.0006(4) 0.0006(4) -0.0013(4) O5 0.0332(6) 0.0249(5) 0.0458(6) -0.0005(4) -0.0144(5) 0.0053(4) C3 0.0155(6) 0.0212(6) 0.0146(5) -0.0015(4) 0.0016(4) -0.0006(4) C4 0.0154(6) 0.0296(7) 0.0226(6) -0.0051(5) 0.0038(5) 0.0012(5) N1 0.0143(5) 0.0192(5) 0.0148(5) 0.0001(4) 0.0009(4) 0.0006(4) O1 0.0224(5) 0.0329(5) 0.0250(5) 0.0129(4) 0.0005(4) 0.0030(4) C7 0.0156(6) 0.0195(6) 0.0165(5) -0.0008(4) -0.0002(4) 0.0000(4) C6 0.0195(6) 0.0287(7) 0.0204(6) -0.0089(5) 0.0015(5) 0.0009(5) C5 0.0168(6) 0.0192(6) 0.0171(5) -0.0001(4) -0.0008(4) 0.0001(4) _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 Mg1 O3 2.0071(10) . ? Mg1 O2 2.0133(10) . ? Mg1 O5 2.0779(11) . ? Mg1 O1 2.0848(10) . ? Mg1 O4 2.0976(9) . ? Mg1 N1 2.2383(10) 1_455 ? O4 C5 1.2610(15) . ? C1 O3 1.2407(15) . ? C1 O2 1.2418(15) 3_765 ? C1 C2 1.5123(16) . ? O2 C1 1.2418(15) 3_765 ? C2 C4 1.3859(17) . ? C2 C3 1.3937(16) . ? C3 N1 1.3329(15) . ? C4 C6 1.3903(17) . ? N1 C7 1.3431(15) . ? N1 Mg1 2.2383(10) 1_655 ? O1 C5 1.2412(15) 4_575 ? C7 C6 1.3840(17) . ? C7 C5 1.5152(16) 1_655 ? C5 O1 1.2412(15) 4_576 ? C5 C7 1.5152(16) 1_455 ? 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 O3 Mg1 O2 105.61(4) . . ? O3 Mg1 O5 91.79(5) . . ? O2 Mg1 O5 92.25(5) . . ? O3 Mg1 O1 97.48(5) . . ? O2 Mg1 O1 87.65(5) . . ? O5 Mg1 O1 170.40(5) . . ? O3 Mg1 O4 87.18(4) . . ? O2 Mg1 O4 166.94(4) . . ? O5 Mg1 O4 89.94(4) . . ? O1 Mg1 O4 88.06(4) . . ? O3 Mg1 N1 162.24(4) . 1_455 ? O2 Mg1 N1 92.14(4) . 1_455 ? O5 Mg1 N1 87.81(4) . 1_455 ? O1 Mg1 N1 82.60(4) . 1_455 ? O4 Mg1 N1 75.07(4) . 1_455 ? C5 O4 Mg1 119.19(7) . . ? O3 C1 O2 126.85(11) . 3_765 ? O3 C1 C2 116.82(11) . . ? O2 C1 C2 116.24(11) 3_765 . ? C1 O3 Mg1 153.08(9) . . ? C1 O2 Mg1 151.21(9) 3_765 . ? C4 C2 C3 117.92(11) . . ? C4 C2 C1 122.02(11) . . ? C3 C2 C1 119.94(11) . . ? N1 C3 C2 123.43(11) . . ? C2 C4 C6 119.04(11) . . ? C3 N1 C7 117.85(10) . . ? C3 N1 Mg1 128.14(8) . 1_655 ? C7 N1 Mg1 111.94(8) . 1_655 ? C5 O1 Mg1 140.69(9) 4_575 . ? N1 C7 C6 122.71(11) . . ? N1 C7 C5 115.03(10) . 1_655 ? C6 C7 C5 122.25(11) . 1_655 ? C7 C6 C4 118.76(11) . . ? O1 C5 O4 125.70(11) 4_576 . ? O1 C5 C7 117.97(11) 4_576 1_455 ? O4 C5 C7 116.31(10) . 1_455 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.78 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.402 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.049