# 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       'φ and ω 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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0448P)²+0.4110P] where P=(Fo²+2Fc²)/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 . . .


_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


