# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010
data_global

_journal_coden_Cambridge         182

_publ_requested_journal          'Chemical Communications'

loop_
_publ_author_name
'Jayaramulu, Kolleboyina'
'Kanoo, Prakash'
'Subi J, George'
'Maji, Tapas'

_publ_contact_author_name        'Tapas Maji'
_publ_contact_author_address     
;
Jakkur
Bangalore
Karnataka
India
560 064
;

_publ_contact_author_email       tmaji@jncasr.ac.in

# Attachment 'Complex1.cif'

data_complex1
_database_code_depnum_ccdc_archive 'CCDC 777071'
#TrackingRef 'Complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H18 Mg N2 O8'
_chemical_formula_weight         366.61

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'
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   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1344(16)
_cell_length_b                   11.9074(11)
_cell_length_c                   9.5856(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.296(3)
_cell_angle_gamma                90.00
_cell_volume                     1678.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'square block'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5363
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         20.55
_reflns_number_total             846
_reflns_number_gt                713
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker,2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury 1.4.1'
_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^)+(0.1086P)^2^+16.1984P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         846
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
C1 C 0.8779(4) 0.0737(5) 0.6572(7) 0.0215(15) Uani 1 1 d . . .
C2 C 0.8122(4) 0.1655(5) 0.5775(6) 0.0194(15) Uani 1 1 d . . .
C3 C 0.7607(4) 0.1590(5) 0.4193(6) 0.0209(16) Uani 1 1 d . . .
H3 H 0.7685 0.0981 0.3652 0.025 Uiso 1 1 calc R . .
C4 C 0.6987(4) 0.2407(5) 0.3428(6) 0.0215(15) Uani 1 1 d . . .
C5 C 0.9207(4) 0.2076(5) 0.3022(8) 0.0255(16) Uani 1 1 d . . .
H5 H 0.9013 0.1611 0.2167 0.031 Uiso 1 1 calc R . .
C6 C 0.9193(5) 0.3890(6) 0.4114(8) 0.0434(19) Uani 1 1 d . . .
H6A H 0.8953 0.4625 0.3764 0.065 Uiso 1 1 calc R . .
H6B H 0.9843 0.3930 0.4634 0.065 Uiso 1 1 calc R . .
H6C H 0.8947 0.3613 0.4805 0.065 Uiso 1 1 calc R . .
C7 C 0.8345(5) 0.3583(6) 0.1320(8) 0.046(2) Uani 1 1 d . . .
H7A H 0.8238 0.4367 0.1412 0.069 Uiso 1 1 calc R . .
H7B H 0.7777 0.3186 0.0947 0.069 Uiso 1 1 calc R . .
H7C H 0.8625 0.3488 0.0617 0.069 Uiso 1 1 calc R . .
N1 N 0.8945(3) 0.3139(4) 0.2817(5) 0.0255(14) Uani 1 1 d . . .
O1 O 0.8988(3) 0.0038(3) 0.5802(4) 0.0242(12) Uani 1 1 d . . .
O2 O 0.9079(3) 0.0721(3) 0.8032(4) 0.0282(12) Uani 1 1 d . . .
O3 O 0.6503(3) 0.2238(4) 0.1890(5) 0.0465(15) Uani 1 1 d . . .
H3A H 0.6152 0.2764 0.1526 0.070 Uiso 1 1 calc R . .
O4 O 0.9692(3) 0.1659(3) 0.4275(5) 0.0263(12) Uani 1 1 d . . .
Mg1 Mg 1.0000 0.0000 0.5000 0.0204(9) Uani 1 2 d S . .

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
C1 0.021(3) 0.019(4) 0.025(4) 0.002(3) 0.010(3) -0.003(3)
C2 0.020(3) 0.022(4) 0.017(4) -0.001(3) 0.008(3) -0.001(3)
C3 0.022(3) 0.016(3) 0.024(4) -0.005(3) 0.009(3) -0.002(3)
C4 0.022(3) 0.030(4) 0.007(3) 0.001(3) 0.000(3) 0.002(3)
C5 0.031(4) 0.018(4) 0.029(4) -0.003(3) 0.014(3) -0.003(3)
C6 0.052(5) 0.020(4) 0.050(5) -0.011(4) 0.013(4) -0.001(3)
C7 0.055(5) 0.032(4) 0.044(5) 0.012(4) 0.014(4) 0.005(4)
N1 0.029(3) 0.017(3) 0.029(3) 0.002(3) 0.010(3) 0.000(2)
O1 0.027(2) 0.019(2) 0.025(2) 0.000(2) 0.009(2) 0.0038(19)
O2 0.032(3) 0.029(3) 0.020(3) 0.007(2) 0.007(2) 0.010(2)
O3 0.052(3) 0.043(3) 0.032(3) -0.002(2) 0.004(2) 0.015(2)
O4 0.031(3) 0.016(2) 0.028(3) 0.003(2) 0.008(2) 0.002(2)
Mg1 0.0240(17) 0.0157(17) 0.0181(16) 0.0004(12) 0.0053(13) -0.0002(12)

_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
C1 O1 1.247(7) . ?
C1 O2 1.279(7) . ?
C1 C2 1.495(8) . ?
C2 C3 1.400(8) . ?
C2 C4 1.404(8) 7_656 ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 O3 1.370(7) . ?
C4 C2 1.404(8) 7_656 ?
C5 O4 1.236(7) . ?
C5 N1 1.324(8) . ?
C5 H5 0.9300 . ?
C6 N1 1.448(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N1 1.460(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1 Mg1 2.072(4) . ?
O2 Mg1 2.048(4) 2_756 ?
O3 H3A 0.8200 . ?
O4 Mg1 2.085(4) . ?
Mg1 O2 2.048(4) 6 ?
Mg1 O2 2.048(4) 2_756 ?
Mg1 O1 2.072(4) 5_756 ?
Mg1 O4 2.085(4) 5_756 ?

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 C1 O2 124.3(5) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 C2 116.1(5) . . ?
C3 C2 C4 118.8(5) . 7_656 ?
C3 C2 C1 119.5(5) . . ?
C4 C2 C1 121.7(5) 7_656 . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O3 C4 C3 116.0(5) . . ?
O3 C4 C2 124.0(5) . 7_656 ?
C3 C4 C2 120.0(5) . 7_656 ?
O4 C5 N1 124.4(6) . . ?
O4 C5 H5 117.8 . . ?
N1 C5 H5 117.8 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 N1 C6 120.3(5) . . ?
C5 N1 C7 122.3(5) . . ?
C6 N1 C7 117.3(5) . . ?
C1 O1 Mg1 132.9(4) . . ?
C1 O2 Mg1 144.9(4) . 2_756 ?
C4 O3 H3A 109.5 . . ?
C5 O4 Mg1 132.3(4) . . ?
O2 Mg1 O2 180.00(19) 6 2_756 ?
O2 Mg1 O1 91.88(15) 6 5_756 ?
O2 Mg1 O1 88.12(15) 2_756 5_756 ?
O2 Mg1 O1 88.12(15) 6 . ?
O2 Mg1 O1 91.88(15) 2_756 . ?
O1 Mg1 O1 180.000(1) 5_756 . ?
O2 Mg1 O4 96.14(16) 6 . ?
O2 Mg1 O4 83.86(16) 2_756 . ?
O1 Mg1 O4 90.73(15) 5_756 . ?
O1 Mg1 O4 89.27(15) . . ?
O2 Mg1 O4 83.86(16) 6 5_756 ?
O2 Mg1 O4 96.14(16) 2_756 5_756 ?
O1 Mg1 O4 89.27(15) 5_756 5_756 ?
O1 Mg1 O4 90.73(15) . 5_756 ?
O4 Mg1 O4 180.000(1) . 5_756 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        20.55
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.087