# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Srinivasan Natarajan' _publ_contact_author_email SNATARAJAN@SSCU.IISC.ERNET.IN _publ_section_title ; The first observation of Na2TiS2 related structure in a two-dimensional anionic manganese trimesate intercalated by cationic imidazole ; loop_ _publ_author_name 'Srinivasan Natarajan' 'Partha Mahata' # Attachment 'CIF.txt' data_Compound(1) _database_code_depnum_ccdc_archive 'CCDC 708673' #=============================================================================== _chemical_name_systematic ; ? ; _chemical_name_common 'Manganese Carboxylate' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H10 Mn N2 O7' _chemical_formula_weight 349.16 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' Mn Mn 0.3368 0.7283 '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 6.491(2) _cell_length_b 9.599(3) _cell_length_c 19.397(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.001(5) _cell_angle_gamma 90.00 _cell_volume 1202.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2852 _cell_measurement_theta_min 2.11 _cell_measurement_theta_max 28.04 _exptl_crystal_description Rectangular _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.929 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 708 _exptl_absorpt_coefficient_mu 1.142 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8752 _exptl_absorpt_correction_T_max 0.9042 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _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 'Bruker SMART CCD area detector' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 10097 _diffrn_reflns_av_R_equivalents 0.0153 _diffrn_reflns_av_sigmaI/netI 0.0158 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 28.04 _reflns_number_total 2852 _reflns_number_gt 2646 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement 'SAINT (Bruker, 2000)' _computing_data_reduction SAINT _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0448P)^2^+0.4110P] 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 2852 _refine_ls_number_parameters 207 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_gt 0.0274 _refine_ls_wR_factor_ref 0.0763 _refine_ls_wR_factor_gt 0.0745 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.094 _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 Mn1 Mn 0.07126(3) 0.06591(2) 0.097555(11) 0.01775(9) Uani 1 1 d . . . O1 O 0.0794(2) 0.39119(12) 0.44853(6) 0.0301(3) Uani 1 1 d . . . O2 O 0.16171(17) 0.25756(11) 0.53990(5) 0.0216(2) Uani 1 1 d . . . O3 O 0.0868(2) -0.02958(13) 0.19948(6) 0.0260(3) Uani 1 1 d . . . O4 O 0.3853(2) -0.02265(14) 0.08591(7) 0.0289(3) Uani 1 1 d . . . O5 O 0.24546(17) -0.33758(11) 0.40638(6) 0.0212(2) Uani 1 1 d . . . O6 O 0.16817(19) 0.19206(12) 0.20818(6) 0.0258(2) Uani 1 1 d . . . O7 O 0.34591(19) -0.23863(11) 0.50830(6) 0.0241(2) Uani 1 1 d . . . C1 C 0.1406(2) 0.07638(15) 0.23562(8) 0.0169(3) Uani 1 1 d . . . C2 C 0.1688(2) 0.05984(14) 0.31327(7) 0.0157(3) Uani 1 1 d . . . C3 C 0.2038(2) -0.07239(15) 0.34175(8) 0.0166(3) Uani 1 1 d . . . H3 H 0.2060 -0.1495 0.3128 0.020 Uiso 1 1 calc R . . C4 C 0.2356(2) -0.08973(15) 0.41365(7) 0.0153(3) Uani 1 1 d . . . C5 C 0.2207(2) 0.02590(15) 0.45604(7) 0.0170(3) Uani 1 1 d . . . H5 H 0.2417 0.0152 0.5039 0.020 Uiso 1 1 calc R . . C6 C 0.1749(2) 0.15751(15) 0.42810(7) 0.0152(3) Uani 1 1 d . . . C7 C 0.1535(2) 0.17469(15) 0.35642(7) 0.0157(3) Uani 1 1 d . . . H7 H 0.1289 0.2628 0.3373 0.019 Uiso 1 1 calc R . . C8 C 0.2792(2) -0.23174(15) 0.44526(7) 0.0164(3) Uani 1 1 d . . . C9 C 0.1375(2) 0.27749(15) 0.47505(7) 0.0170(3) Uani 1 1 d . . . C10 C 0.3363(3) 0.58558(19) 0.24595(9) 0.0272(4) Uani 1 1 d . . . H10 H 0.3435 0.6032 0.2933 0.033 Uiso 1 1 calc R . . C11 C 0.3025(2) 0.47507(17) 0.14636(8) 0.0222(3) Uani 1 1 d . . . H11 H 0.2825 0.4049 0.1133 0.027 Uiso 1 1 calc R . . C12 C 0.3557(2) 0.67941(18) 0.19543(9) 0.0257(3) Uani 1 1 d . . . H12 H 0.3788 0.7745 0.2012 0.031 Uiso 1 1 calc R . . N1 N 0.3347(2) 0.60808(15) 0.13374(7) 0.0222(3) Uani 1 1 d . . . H1 H 0.3415 0.6441 0.0935 0.027 Uiso 1 1 calc R . . N2 N 0.3037(2) 0.45877(15) 0.21393(7) 0.0238(3) Uani 1 1 d . . . H2 H 0.2866 0.3810 0.2346 0.029 Uiso 1 1 calc R . . H4B H 0.384(4) -0.083(3) 0.0596(14) 0.048(8) Uiso 1 1 d . . . H4A H 0.481(4) 0.028(3) 0.0799(14) 0.052(8) 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 Mn1 0.02737(14) 0.01301(13) 0.01263(14) 0.00126(8) 0.00102(9) -0.00223(8) O1 0.0501(7) 0.0157(5) 0.0239(6) 0.0020(5) 0.0014(5) 0.0110(5) O2 0.0352(6) 0.0178(5) 0.0120(5) -0.0021(4) 0.0038(4) 0.0037(4) O3 0.0429(7) 0.0221(6) 0.0126(5) -0.0022(4) 0.0010(5) -0.0019(5) O4 0.0334(7) 0.0228(6) 0.0311(7) -0.0060(5) 0.0064(5) -0.0023(5) O5 0.0306(6) 0.0131(5) 0.0199(5) -0.0019(4) 0.0026(4) 0.0008(4) O6 0.0392(6) 0.0214(6) 0.0167(5) 0.0054(4) 0.0018(4) -0.0017(5) O7 0.0388(6) 0.0176(5) 0.0149(5) 0.0028(4) -0.0023(4) 0.0030(5) C1 0.0189(6) 0.0196(7) 0.0124(7) 0.0009(5) 0.0016(5) 0.0029(5) C2 0.0186(6) 0.0164(7) 0.0120(7) 0.0009(5) 0.0015(5) -0.0010(5) C3 0.0207(7) 0.0147(7) 0.0144(7) -0.0024(5) 0.0024(5) -0.0001(5) C4 0.0192(6) 0.0130(6) 0.0136(7) 0.0009(5) 0.0013(5) 0.0004(5) C5 0.0239(7) 0.0155(7) 0.0113(6) 0.0004(5) 0.0007(5) 0.0015(5) C6 0.0190(6) 0.0138(6) 0.0128(6) -0.0017(5) 0.0018(5) 0.0006(5) C7 0.0197(6) 0.0130(6) 0.0144(7) 0.0014(5) 0.0013(5) 0.0008(5) C8 0.0186(6) 0.0146(7) 0.0164(7) 0.0003(5) 0.0031(5) 0.0011(5) C9 0.0214(6) 0.0138(6) 0.0158(7) -0.0015(5) 0.0025(5) 0.0001(5) C10 0.0264(8) 0.0347(9) 0.0205(8) -0.0054(7) 0.0033(6) -0.0019(7) C11 0.0234(7) 0.0229(8) 0.0201(8) -0.0023(6) 0.0018(6) -0.0016(6) C12 0.0260(7) 0.0237(8) 0.0274(8) -0.0058(7) 0.0020(6) -0.0023(6) N1 0.0254(6) 0.0231(7) 0.0180(6) 0.0024(5) 0.0016(5) -0.0008(5) N2 0.0259(6) 0.0242(7) 0.0213(7) 0.0045(5) 0.0027(5) -0.0017(5) _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 Mn1 O1 2.0941(13) 2_545 ? Mn1 O2 2.1457(11) 4_565 ? Mn1 O3 2.1720(13) . ? Mn1 O4 2.2419(14) . ? Mn1 O5 2.2490(13) 2 ? Mn1 O6 2.4868(13) . ? O1 C9 1.2479(19) . ? O1 Mn1 2.0941(13) 2 ? O2 C9 1.2658(18) . ? O2 Mn1 2.1457(11) 4_566 ? O3 C1 1.2635(19) . ? O5 C8 1.2706(18) . ? O5 Mn1 2.2490(13) 2_545 ? O6 C1 1.2523(18) . ? O7 C8 1.2555(18) . ? C1 C2 1.507(2) . ? C2 C3 1.393(2) . ? C2 C7 1.394(2) . ? C3 C4 1.398(2) . ? C4 C5 1.391(2) . ? C4 C8 1.509(2) . ? C5 C6 1.394(2) . ? C6 C7 1.393(2) . ? C6 C9 1.5036(19) . ? C10 C12 1.346(3) . ? C10 N2 1.373(2) . ? C11 N2 1.319(2) . ? C11 N1 1.321(2) . ? C12 N1 1.373(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 O1 Mn1 O2 123.44(5) 2_545 4_565 ? O1 Mn1 O3 91.48(5) 2_545 . ? O2 Mn1 O3 144.93(4) 4_565 . ? O1 Mn1 O4 92.43(6) 2_545 . ? O2 Mn1 O4 86.88(5) 4_565 . ? O3 Mn1 O4 88.59(5) . . ? O1 Mn1 O5 86.04(5) 2_545 2 ? O2 Mn1 O5 87.48(4) 4_565 2 ? O3 Mn1 O5 99.21(4) . 2 ? O4 Mn1 O5 172.08(4) . 2 ? O1 Mn1 O6 145.38(4) 2_545 . ? O2 Mn1 O6 90.40(4) 4_565 . ? O3 Mn1 O6 55.70(5) . . ? O4 Mn1 O6 96.94(5) . . ? O5 Mn1 O6 88.66(4) 2 . ? C9 O1 Mn1 169.68(12) . 2 ? C9 O2 Mn1 112.72(9) . 4_566 ? C1 O3 Mn1 98.58(9) . . ? C8 O5 Mn1 116.72(9) . 2_545 ? C1 O6 Mn1 84.29(9) . . ? O6 C1 O3 121.43(14) . . ? O6 C1 C2 120.70(13) . . ? O3 C1 C2 117.88(13) . . ? C3 C2 C7 120.08(13) . . ? C3 C2 C1 119.35(13) . . ? C7 C2 C1 120.53(13) . . ? C2 C3 C4 120.32(13) . . ? C5 C4 C3 118.85(13) . . ? C5 C4 C8 120.15(13) . . ? C3 C4 C8 120.98(13) . . ? C4 C5 C6 121.23(13) . . ? C7 C6 C5 119.36(13) . . ? C7 C6 C9 120.56(13) . . ? C5 C6 C9 119.99(13) . . ? C6 C7 C2 119.99(13) . . ? O7 C8 O5 123.81(13) . . ? O7 C8 C4 118.31(13) . . ? O5 C8 C4 117.88(13) . . ? O1 C9 O2 122.87(13) . . ? O1 C9 C6 118.76(13) . . ? O2 C9 C6 118.35(13) . . ? C12 C10 N2 106.59(15) . . ? N2 C11 N1 108.31(14) . . ? C10 C12 N1 107.00(15) . . ? C11 N1 C12 108.89(14) . . ? C11 N2 C10 109.20(14) . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 28.04 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.428 _refine_diff_density_min -0.259 _refine_diff_density_rms 0.067