# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Xian-He Bu'
'Bo-Wen Hu'
'Tong-Liang Hu'
'Qian Yang'
'Xiao-Feng Zhang'
'Jiong-Peng Zhao'

_publ_contact_author_name        'Xian-He Bu'
_publ_contact_author_email       BUXH@NANKAI.EDU.CN

_publ_section_title              
;
3D MnII Coordination Polymer with Alternating
Azide/Azide/Formate /Formate bridged Chains: Synthesis, Structure,
and Magnetic Properties
;

# Attachment '1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 748053'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 Mn2 N5 O9'
_chemical_formula_weight         505.17

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.207(2)
_cell_length_b                   10.465(2)
_cell_length_c                   11.200(2)
_cell_angle_alpha                116.35(3)
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                112.60(3)
_cell_volume                     930.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7874
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      27.9

_exptl_crystal_description       b;ock
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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 P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7911
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3257
_reflns_number_gt                2405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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^)+(0.0950P)^2^+2.7627P] 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         3257
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.2139
_refine_ls_wR_factor_gt          0.1957
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.003
_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 0.33403(13) 0.60225(13) 0.28721(11) 0.0202(4) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.5000 0.0000 0.0222(4) Uani 1 2 d S . .
Mn3 Mn 0.5000 1.0000 0.5000 0.0225(4) Uani 1 2 d S . .
O6 O 0.3034(5) 0.4535(6) 0.0670(5) 0.0257(12) Uani 1 1 d . . .
O1 O 0.5081(6) 0.8262(6) 0.3021(5) 0.0264(12) Uani 1 1 d . . .
O3 O 0.5124(6) 0.5611(7) 0.3450(6) 0.0326(14) Uani 1 1 d . . .
N5 N 0.1719(6) 0.3159(7) -0.0211(6) 0.0197(14) Uani 1 1 d . . .
N1 N 0.3914(7) 0.7785(8) 0.5161(6) 0.0267(15) Uani 1 1 d . . .
O4 O 0.6380(6) 0.5511(8) 0.1942(6) 0.0385(15) Uani 1 1 d . . .
C9 C -0.0661(8) 0.1846(10) -0.1880(8) 0.0240(17) Uani 1 1 d . . .
N2 N 0.4621(8) 0.7857(8) 0.6140(7) 0.0357(18) Uani 1 1 d . . .
C3 C 0.7575(9) 0.6060(10) 0.4151(8) 0.0259(18) Uani 1 1 d . . .
C2 C 0.6228(9) 0.5694(9) 0.3088(8) 0.0251(18) Uani 1 1 d . . .
O2 O 0.5685(7) 0.7540(7) 0.1065(6) 0.0421(16) Uani 1 1 d . . .
C10 C 0.0668(8) 0.3258(9) -0.0913(8) 0.0226(17) Uani 1 1 d . . .
H10 H 0.0821 0.4263 -0.0757 0.027 Uiso 1 1 calc R . .
C13 C -0.0866(9) 0.0377(10) -0.2083(9) 0.0312(19) Uani 1 1 d . . .
H13 H -0.1748 -0.0587 -0.2742 0.037 Uiso 1 1 calc R . .
C12 C 0.0237(9) 0.0349(10) -0.1307(9) 0.032(2) Uani 1 1 d . . .
H12 H 0.0097 -0.0636 -0.1421 0.039 Uiso 1 1 calc R . .
C11 C 0.1546(9) 0.1753(10) -0.0365(8) 0.0264(18) Uani 1 1 d . . .
H11 H 0.2303 0.1735 0.0161 0.032 Uiso 1 1 calc R . .
C7 C 0.8967(10) 0.6504(12) 0.3994(9) 0.041(2) Uani 1 1 d . . .
H7 H 0.9092 0.6539 0.3197 0.049 Uiso 1 1 calc R . .
C1 C 0.5764(11) 0.8563(11) 0.2239(10) 0.035(2) Uani 1 1 d . . .
C6 C 1.0174(11) 0.6895(14) 0.5025(10) 0.050(3) Uani 1 1 d . . .
H6 H 1.1129 0.7242 0.4948 0.060 Uiso 1 1 calc R . .
N3 N 0.5261(11) 0.7939(12) 0.7105(10) 0.069(3) Uani 1 1 d . . .
C5 C 0.9970(9) 0.6776(11) 0.6153(9) 0.034(2) Uani 1 1 d . . .
H5 H 1.0789 0.7057 0.6856 0.041 Uiso 1 1 calc R . .
O9 O 0.2711(19) 0.778(3) 0.941(2) 0.216(9) Uani 1 1 d . . .
C14 C 0.288(3) 0.881(4) 0.911(4) 0.28(2) Uani 1 1 d . . .
C8 C -0.1848(8) 0.1954(10) -0.2702(8) 0.0264(18) Uani 1 1 d . . .
O7 O -0.1719(6) 0.3331(7) -0.2271(6) 0.0304(13) Uani 1 1 d . . .
O8 O -0.2872(6) 0.0638(6) -0.3768(6) 0.0338(14) Uani 1 1 d . . .
C4 C 0.7421(9) 0.5935(9) 0.5309(7) 0.0235(17) Uani 1 1 d . . .
H4 H 0.6484 0.5622 0.5427 0.028 Uiso 1 1 calc R . .
N4 N 0.8598(7) 0.6256(7) 0.6259(6) 0.0231(14) Uani 1 1 d . . .
O5 O 0.8423(6) 0.6122(7) 0.7365(5) 0.0293(13) Uani 1 1 d . . .
H1 H 0.639(11) 0.961(12) 0.254(10) 0.05(3) 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 0.0228(7) 0.0218(7) 0.0146(6) 0.0080(5) 0.0060(5) 0.0117(5)
Mn2 0.0210(9) 0.0289(10) 0.0154(8) 0.0107(7) 0.0072(7) 0.0120(7)
Mn3 0.0221(9) 0.0220(9) 0.0162(8) 0.0061(7) 0.0037(7) 0.0099(7)
O6 0.016(3) 0.033(3) 0.018(3) 0.009(2) 0.005(2) 0.008(2)
O1 0.030(3) 0.027(3) 0.022(3) 0.012(2) 0.016(2) 0.014(2)
O3 0.036(4) 0.053(4) 0.025(3) 0.026(3) 0.015(3) 0.027(3)
N5 0.014(3) 0.027(4) 0.011(3) 0.006(3) 0.003(2) 0.009(3)
N1 0.034(4) 0.025(4) 0.015(3) 0.006(3) 0.006(3) 0.016(3)
O4 0.037(4) 0.068(4) 0.023(3) 0.029(3) 0.013(3) 0.030(3)
C9 0.021(4) 0.033(5) 0.022(4) 0.013(4) 0.011(3) 0.018(4)
N2 0.039(5) 0.026(4) 0.025(4) 0.006(3) 0.007(4) 0.011(3)
C3 0.031(5) 0.029(4) 0.023(4) 0.015(4) 0.012(4) 0.018(4)
C2 0.030(5) 0.020(4) 0.020(4) 0.008(3) 0.009(4) 0.011(4)
O2 0.062(4) 0.037(4) 0.033(4) 0.015(3) 0.034(3) 0.028(3)
C10 0.017(4) 0.025(4) 0.028(4) 0.015(4) 0.010(3) 0.010(3)
C13 0.028(5) 0.021(4) 0.031(5) 0.007(4) 0.005(4) 0.009(4)
C12 0.032(5) 0.030(5) 0.034(5) 0.015(4) 0.014(4) 0.016(4)
C11 0.029(5) 0.033(5) 0.029(4) 0.020(4) 0.017(4) 0.020(4)
C7 0.039(6) 0.071(7) 0.026(5) 0.034(5) 0.016(4) 0.027(5)
C1 0.042(6) 0.021(5) 0.037(5) 0.014(4) 0.016(4) 0.011(4)
C6 0.033(6) 0.085(8) 0.047(6) 0.041(6) 0.025(5) 0.031(5)
N3 0.071(7) 0.069(7) 0.049(6) 0.037(5) -0.003(5) 0.018(5)
C5 0.027(5) 0.051(6) 0.026(4) 0.019(4) 0.006(4) 0.021(4)
O9 0.180(16) 0.36(3) 0.224(19) 0.22(2) 0.059(14) 0.159(19)
C14 0.102(17) 0.37(4) 0.43(5) 0.37(5) -0.02(2) 0.01(2)
C8 0.020(4) 0.029(5) 0.031(5) 0.016(4) 0.009(4) 0.012(4)
O7 0.026(3) 0.034(3) 0.034(3) 0.019(3) 0.004(2) 0.018(3)
O8 0.027(3) 0.026(3) 0.028(3) 0.005(3) -0.006(3) 0.010(3)
C4 0.022(4) 0.024(4) 0.017(4) 0.007(3) 0.008(3) 0.010(3)
N4 0.027(4) 0.021(3) 0.018(3) 0.008(3) 0.006(3) 0.011(3)
O5 0.032(3) 0.035(3) 0.016(3) 0.018(2) 0.004(2) 0.009(3)

_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 O3 2.123(5) . ?
Mn1 O5 2.146(5) 2_666 ?
Mn1 O6 2.156(5) . ?
Mn1 O7 2.159(5) 2_565 ?
Mn1 N1 2.225(6) . ?
Mn1 O1 2.250(5) . ?
Mn2 O2 2.133(6) 2_665 ?
Mn2 O2 2.133(6) . ?
Mn2 O4 2.169(5) . ?
Mn2 O4 2.169(5) 2_665 ?
Mn2 O6 2.176(5) . ?
Mn2 O6 2.176(5) 2_665 ?
Mn3 O8 2.112(5) 2_565 ?
Mn3 O8 2.112(5) 1_666 ?
Mn3 O1 2.192(5) 2_676 ?
Mn3 O1 2.192(5) . ?
Mn3 N1 2.253(7) . ?
Mn3 N1 2.253(7) 2_676 ?
O6 N5 1.343(7) . ?
O1 C1 1.250(10) . ?
O3 C2 1.225(9) . ?
N5 C10 1.322(9) . ?
N5 C11 1.340(10) . ?
N1 N2 1.198(9) . ?
O4 C2 1.249(9) . ?
C9 C13 1.376(11) . ?
C9 C10 1.381(10) . ?
C9 C8 1.508(10) . ?
N2 N3 1.148(11) . ?
C3 C7 1.373(11) . ?
C3 C4 1.380(10) . ?
C3 C2 1.509(11) . ?
O2 C1 1.242(10) . ?
C10 H10 0.9300 . ?
C13 C12 1.360(11) . ?
C13 H13 0.9300 . ?
C12 C11 1.362(11) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C7 C6 1.376(12) . ?
C7 H7 0.9300 . ?
C1 H1 0.90(9) . ?
C6 C5 1.354(12) . ?
C6 H6 0.9300 . ?
C5 N4 1.334(10) . ?
C5 H5 0.9300 . ?
O9 C14 1.22(2) . ?
C8 O7 1.245(9) . ?
C8 O8 1.253(9) . ?
O7 Mn1 2.159(5) 2_565 ?
O8 Mn3 2.112(5) 1_444 ?
C4 N4 1.332(9) . ?
C4 H4 0.9300 . ?
N4 O5 1.331(8) . ?
O5 Mn1 2.146(5) 2_666 ?

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 Mn1 O5 95.4(2) . 2_666 ?
O3 Mn1 O6 89.5(2) . . ?
O5 Mn1 O6 87.3(2) 2_666 . ?
O3 Mn1 O7 173.3(2) . 2_565 ?
O5 Mn1 O7 91.2(2) 2_666 2_565 ?
O6 Mn1 O7 89.9(2) . 2_565 ?
O3 Mn1 N1 88.4(2) . . ?
O5 Mn1 N1 99.5(2) 2_666 . ?
O6 Mn1 N1 173.0(2) . . ?
O7 Mn1 N1 91.5(2) 2_565 . ?
O3 Mn1 O1 87.8(2) . . ?
O5 Mn1 O1 176.36(19) 2_666 . ?
O6 Mn1 O1 91.08(19) . . ?
O7 Mn1 O1 85.6(2) 2_565 . ?
N1 Mn1 O1 82.2(2) . . ?
O2 Mn2 O2 180.0(2) 2_665 . ?
O2 Mn2 O4 92.6(3) 2_665 . ?
O2 Mn2 O4 87.4(3) . . ?
O2 Mn2 O4 87.4(3) 2_665 2_665 ?
O2 Mn2 O4 92.6(3) . 2_665 ?
O4 Mn2 O4 180.000(1) . 2_665 ?
O2 Mn2 O6 89.5(2) 2_665 . ?
O2 Mn2 O6 90.5(2) . . ?
O4 Mn2 O6 91.4(2) . . ?
O4 Mn2 O6 88.6(2) 2_665 . ?
O2 Mn2 O6 90.5(2) 2_665 2_665 ?
O2 Mn2 O6 89.5(2) . 2_665 ?
O4 Mn2 O6 88.6(2) . 2_665 ?
O4 Mn2 O6 91.4(2) 2_665 2_665 ?
O6 Mn2 O6 180.0(2) . 2_665 ?
O8 Mn3 O8 180.000(1) 2_565 1_666 ?
O8 Mn3 O1 93.7(2) 2_565 2_676 ?
O8 Mn3 O1 86.3(2) 1_666 2_676 ?
O8 Mn3 O1 86.3(2) 2_565 . ?
O8 Mn3 O1 93.7(2) 1_666 . ?
O1 Mn3 O1 180.000(1) 2_676 . ?
O8 Mn3 N1 90.1(2) 2_565 . ?
O8 Mn3 N1 89.9(2) 1_666 . ?
O1 Mn3 N1 97.1(2) 2_676 . ?
O1 Mn3 N1 82.9(2) . . ?
O8 Mn3 N1 89.9(2) 2_565 2_676 ?
O8 Mn3 N1 90.1(2) 1_666 2_676 ?
O1 Mn3 N1 82.9(2) 2_676 2_676 ?
O1 Mn3 N1 97.1(2) . 2_676 ?
N1 Mn3 N1 180.000(1) . 2_676 ?
N5 O6 Mn1 120.1(4) . . ?
N5 O6 Mn2 119.7(4) . . ?
Mn1 O6 Mn2 118.9(2) . . ?
C1 O1 Mn3 128.0(5) . . ?
C1 O1 Mn1 136.4(5) . . ?
Mn3 O1 Mn1 95.08(19) . . ?
C2 O3 Mn1 133.1(5) . . ?
C10 N5 C11 123.1(7) . . ?
C10 N5 O6 117.9(6) . . ?
C11 N5 O6 118.9(6) . . ?
N2 N1 Mn1 126.4(5) . . ?
N2 N1 Mn3 115.0(5) . . ?
Mn1 N1 Mn3 94.1(2) . . ?
C2 O4 Mn2 136.1(5) . . ?
C13 C9 C10 119.4(7) . . ?
C13 C9 C8 121.6(7) . . ?
C10 C9 C8 119.0(7) . . ?
N3 N2 N1 177.4(10) . . ?
C7 C3 C4 118.3(7) . . ?
C7 C3 C2 121.7(7) . . ?
C4 C3 C2 119.9(7) . . ?
O3 C2 O4 128.0(7) . . ?
O3 C2 C3 116.5(7) . . ?
O4 C2 C3 115.6(7) . . ?
C1 O2 Mn2 134.9(6) . . ?
N5 C10 C9 118.9(7) . . ?
N5 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C13 C9 119.2(8) . . ?
C12 C13 H13 120.4 . . ?
C9 C13 H13 120.4 . . ?
C13 C12 C11 120.6(8) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N5 C11 C12 118.7(8) . . ?
N5 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C3 C7 C6 119.4(8) . . ?
C3 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
O2 C1 O1 126.2(8) . . ?
O2 C1 H1 115(6) . . ?
O1 C1 H1 119(6) . . ?
C5 C6 C7 119.9(8) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N4 C5 C6 120.3(8) . . ?
N4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O7 C8 O8 126.0(7) . . ?
O7 C8 C9 117.6(7) . . ?
O8 C8 C9 116.5(7) . . ?
C8 O7 Mn1 129.2(5) . 2_565 ?
C8 O8 Mn3 132.0(5) . 1_444 ?
N4 C4 C3 120.8(7) . . ?
N4 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
O5 N4 C4 119.8(6) . . ?
O5 N4 C5 119.1(6) . . ?
C4 N4 C5 121.1(7) . . ?
N4 O5 Mn1 122.1(4) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.158