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


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zhang, Jingping'
_publ_contact_author_email       zhangjingping66@yahoo.com.cn

_publ_section_title              
;
Two Unique 8-quinolinato (q)
Based One Dimensional Complexes [FeIIMnII(q)4*(H2O)0.25]n
and [MnII(q)2]n: Synthesis, Structures, and Magnetism
;
loop_
_publ_author_name
'Bo Li'
'Jingping Zhang'

# Attachment '- CCDC_728429.cif'

data_CCDC_728429
_database_code_depnum_ccdc_archive 'CCDC 728429'
#TrackingRef '- CCDC_728429.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H24 Fe1 Mn1 N4 O4), 2(H0.50 O0.25)'
_chemical_formula_sum            'C72 H49 Fe2 Mn2 N8 O8.50'
_chemical_formula_weight         1383.77

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'
Fe Fe 0.3463 0.8444 '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'
_symmetry_space_group_name_hall  '-P 1'

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

_cell_length_a                   11.5834(5)
_cell_length_b                   12.1886(6)
_cell_length_c                   12.8749(6)
_cell_angle_alpha                68.520(4)
_cell_angle_beta                 69.688(4)
_cell_angle_gamma                71.439(4)
_cell_volume                     1547.77(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4760
_cell_measurement_theta_min      4.4741
_cell_measurement_theta_max      29.1066

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             707
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11355
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.47
_diffrn_reflns_theta_max         25.03
_reflns_number_total             5356
_reflns_number_gt                3169
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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^)+(0.0779P)^2^+0.0000P] 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         5356
_refine_ls_number_parameters     430
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1287
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.50058(6) 0.35501(5) 0.59359(6) 0.0407(2) Uani 1 1 d . . .
Fe1 Fe 0.56004(7) 0.07199(5) 0.55578(6) 0.0448(2) Uani 1 1 d . . .
N1 N 0.5976(4) -0.0511(3) 0.7254(3) 0.0470(10) Uani 1 1 d . . .
N2 N 0.7627(4) 0.0129(3) 0.4676(3) 0.0465(10) Uani 1 1 d . . .
N3 N 0.3213(4) 0.3724(3) 0.7447(3) 0.0497(10) Uani 1 1 d . . .
N4 N 0.6076(4) 0.3296(3) 0.7265(3) 0.0489(10) Uani 1 1 d . . .
O1 O 0.5058(3) -0.0969(2) 0.5881(3) 0.0471(8) Uani 1 1 d . . .
O2 O 0.6450(3) 0.2261(2) 0.5108(3) 0.0424(8) Uani 1 1 d . . .
O3 O 0.4209(3) 0.1944(2) 0.6457(3) 0.0462(8) Uani 1 1 d . . .
O4 O 0.5871(3) 0.5107(2) 0.5345(3) 0.0476(8) Uani 1 1 d . . .
C1 C 0.6421(5) -0.0281(4) 0.7938(5) 0.0581(14) Uani 1 1 d . . .
H1 H 0.6630 0.0465 0.7703 0.070 Uiso 1 1 calc R . .
C2 C 0.6602(6) -0.1082(6) 0.9000(5) 0.0741(17) Uani 1 1 d . . .
H2 H 0.6899 -0.0860 0.9462 0.089 Uiso 1 1 calc R . .
C3 C 0.6340(6) -0.2178(5) 0.9341(5) 0.0756(17) Uani 1 1 d . . .
H3 H 0.6467 -0.2726 1.0039 0.091 Uiso 1 1 calc R . .
C4 C 0.5875(5) -0.2499(4) 0.8648(4) 0.0606(14) Uani 1 1 d . . .
C5 C 0.5568(7) -0.3625(5) 0.8917(5) 0.086(2) Uani 1 1 d . . .
H5 H 0.5692 -0.4229 0.9590 0.103 Uiso 1 1 calc R . .
C6 C 0.5098(6) -0.3817(5) 0.8194(5) 0.0767(18) Uani 1 1 d . . .
H6 H 0.4907 -0.4564 0.8384 0.092 Uiso 1 1 calc R . .
C7 C 0.4881(5) -0.2940(4) 0.7163(4) 0.0606(15) Uani 1 1 d . . .
H7 H 0.4534 -0.3106 0.6700 0.073 Uiso 1 1 calc R . .
C8 C 0.5186(4) -0.1837(4) 0.6844(4) 0.0409(11) Uani 1 1 d . . .
C9 C 0.5684(4) -0.1612(4) 0.7597(4) 0.0467(12) Uani 1 1 d . . .
C10 C 0.8205(5) -0.0919(4) 0.4472(5) 0.0611(15) Uani 1 1 d . . .
H10 H 0.7752 -0.1522 0.4757 0.073 Uiso 1 1 calc R . .
C11 C 0.9456(6) -0.1170(5) 0.3854(6) 0.0795(18) Uani 1 1 d . . .
H11 H 0.9825 -0.1932 0.3746 0.095 Uiso 1 1 calc R . .
C12 C 1.0140(6) -0.0314(5) 0.3409(6) 0.0818(19) Uani 1 1 d . . .
H12 H 1.0977 -0.0481 0.2989 0.098 Uiso 1 1 calc R . .
C13 C 0.9576(5) 0.0844(5) 0.3586(5) 0.0599(14) Uani 1 1 d . . .
C14 C 1.0198(6) 0.1800(6) 0.3166(6) 0.0793(18) Uani 1 1 d . . .
H14 H 1.1037 0.1704 0.2738 0.095 Uiso 1 1 calc R . .
C15 C 0.9561(6) 0.2861(5) 0.3395(6) 0.0774(18) Uani 1 1 d . . .
H15 H 0.9971 0.3497 0.3096 0.093 Uiso 1 1 calc R . .
C16 C 0.8314(5) 0.3044(4) 0.4059(5) 0.0559(14) Uani 1 1 d . . .
H16 H 0.7931 0.3783 0.4215 0.067 Uiso 1 1 calc R . .
C17 C 0.7637(5) 0.2152(4) 0.4489(4) 0.0441(11) Uani 1 1 d . . .
C18 C 0.8291(4) 0.1018(4) 0.4246(4) 0.0444(11) Uani 1 1 d . . .
C19 C 0.2724(6) 0.4597(5) 0.7942(5) 0.0730(17) Uani 1 1 d . . .
H19 H 0.3096 0.5259 0.7649 0.088 Uiso 1 1 calc R . .
C20 C 0.1669(8) 0.4571(7) 0.8891(7) 0.111(3) Uani 1 1 d . . .
H20 H 0.1339 0.5221 0.9200 0.134 Uiso 1 1 calc R . .
C21 C 0.1126(7) 0.3615(7) 0.9362(7) 0.113(3) Uani 1 1 d . . .
H21 H 0.0444 0.3587 1.0014 0.135 Uiso 1 1 calc R . .
C22 C 0.1591(5) 0.2663(5) 0.8867(5) 0.0685(16) Uani 1 1 d . . .
C23 C 0.1113(6) 0.1599(7) 0.9297(6) 0.085(2) Uani 1 1 d . . .
H23 H 0.0416 0.1515 0.9933 0.102 Uiso 1 1 calc R . .
C24 C 0.1664(6) 0.0721(6) 0.8787(6) 0.0780(18) Uani 1 1 d . . .
H24 H 0.1341 0.0029 0.9085 0.094 Uiso 1 1 calc R . .
C25 C 0.2711(5) 0.0794(4) 0.7823(5) 0.0606(14) Uani 1 1 d . . .
H25 H 0.3059 0.0159 0.7493 0.073 Uiso 1 1 calc R . .
C26 C 0.3233(5) 0.1802(4) 0.7358(4) 0.0463(12) Uani 1 1 d . . .
C27 C 0.2662(5) 0.2746(4) 0.7910(4) 0.0497(12) Uani 1 1 d . . .
C28 C 0.6106(6) 0.2457(5) 0.8253(5) 0.0674(15) Uani 1 1 d . . .
H28 H 0.5524 0.1967 0.8563 0.081 Uiso 1 1 calc R . .
C29 C 0.6976(7) 0.2272(6) 0.8856(6) 0.089(2) Uani 1 1 d . . .
H29 H 0.6955 0.1685 0.9566 0.106 Uiso 1 1 calc R . .
C30 C 0.7842(7) 0.2945(6) 0.8406(6) 0.093(2) Uani 1 1 d . . .
H30 H 0.8451 0.2787 0.8790 0.112 Uiso 1 1 calc R . .
C31 C 0.7857(6) 0.3881(5) 0.7369(6) 0.0709(17) Uani 1 1 d . . .
C32 C 0.8700(7) 0.4651(6) 0.6858(7) 0.101(3) Uani 1 1 d . . .
H32 H 0.9348 0.4535 0.7182 0.121 Uiso 1 1 calc R . .
C33 C 0.8567(7) 0.5574(6) 0.5880(7) 0.104(3) Uani 1 1 d . . .
H33 H 0.9105 0.6107 0.5563 0.125 Uiso 1 1 calc R . .
C34 C 0.7627(6) 0.5736(5) 0.5337(5) 0.0693(16) Uani 1 1 d . . .
H34 H 0.7575 0.6362 0.4660 0.083 Uiso 1 1 calc R . .
C35 C 0.6796(5) 0.4995(4) 0.5783(5) 0.0502(13) Uani 1 1 d . . .
C36 C 0.6918(5) 0.4036(4) 0.6815(5) 0.0531(13) Uani 1 1 d . . .
O1W O 0.8133(13) 0.2446(12) 0.1321(12) 0.061(4) Uani 0.25 1 d PD . .
H1A H 0.735(5) 0.265(16) 0.16(2) 0.091 Uiso 0.25 1 d PD . .
H1B H 0.829(16) 0.176(10) 0.12(2) 0.091 Uiso 0.25 1 d PD . .

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 0.0467(5) 0.0301(4) 0.0445(5) -0.0075(3) -0.0146(3) -0.0081(3)
Fe1 0.0573(5) 0.0334(4) 0.0458(4) -0.0080(3) -0.0183(4) -0.0114(3)
N1 0.057(3) 0.042(2) 0.050(2) -0.0125(18) -0.021(2) -0.0133(18)
N2 0.060(3) 0.031(2) 0.052(2) -0.0140(17) -0.018(2) -0.0080(18)
N3 0.051(3) 0.041(2) 0.051(3) -0.0125(19) -0.016(2) 0.0001(18)
N4 0.058(3) 0.041(2) 0.050(3) -0.0157(19) -0.021(2) -0.0031(19)
O1 0.076(2) 0.0304(15) 0.0403(19) 0.0023(13) -0.0276(17) -0.0196(15)
O2 0.049(2) 0.0317(15) 0.0472(19) -0.0143(13) -0.0090(16) -0.0097(13)
O3 0.052(2) 0.0313(15) 0.051(2) -0.0102(14) -0.0062(17) -0.0122(14)
O4 0.058(2) 0.0331(15) 0.065(2) -0.0084(14) -0.0379(18) -0.0100(14)
C1 0.065(4) 0.055(3) 0.061(4) -0.010(3) -0.023(3) -0.022(3)
C2 0.077(4) 0.104(5) 0.057(4) -0.021(3) -0.030(3) -0.028(4)
C3 0.098(5) 0.082(4) 0.052(4) -0.001(3) -0.036(3) -0.029(4)
C4 0.084(4) 0.057(3) 0.042(3) -0.006(2) -0.024(3) -0.016(3)
C5 0.144(6) 0.051(3) 0.055(4) 0.020(3) -0.043(4) -0.034(4)
C6 0.127(6) 0.049(3) 0.054(4) 0.008(3) -0.031(4) -0.037(3)
C7 0.097(4) 0.039(3) 0.051(3) -0.003(2) -0.025(3) -0.027(3)
C8 0.055(3) 0.034(2) 0.033(3) -0.0069(19) -0.012(2) -0.011(2)
C9 0.052(3) 0.039(3) 0.043(3) -0.006(2) -0.017(2) -0.005(2)
C10 0.064(4) 0.044(3) 0.076(4) -0.026(3) -0.013(3) -0.009(3)
C11 0.075(5) 0.055(3) 0.107(5) -0.042(3) -0.019(4) 0.003(3)
C12 0.054(4) 0.078(4) 0.102(5) -0.044(4) -0.005(3) 0.006(3)
C13 0.050(3) 0.058(3) 0.069(4) -0.024(3) -0.014(3) -0.003(3)
C14 0.050(4) 0.088(4) 0.098(5) -0.037(4) 0.002(3) -0.024(3)
C15 0.060(4) 0.074(4) 0.102(5) -0.027(4) -0.010(4) -0.031(3)
C16 0.049(3) 0.048(3) 0.072(4) -0.024(3) -0.008(3) -0.014(2)
C17 0.048(3) 0.043(3) 0.045(3) -0.011(2) -0.014(2) -0.015(2)
C18 0.051(3) 0.040(3) 0.045(3) -0.012(2) -0.021(2) -0.005(2)
C19 0.080(4) 0.059(3) 0.073(4) -0.029(3) -0.014(4) 0.001(3)
C20 0.106(6) 0.084(5) 0.104(6) -0.052(4) 0.012(5) 0.018(4)
C21 0.073(5) 0.113(6) 0.096(6) -0.035(5) 0.024(4) 0.007(4)
C22 0.040(3) 0.083(4) 0.057(4) -0.013(3) -0.005(3) 0.003(3)
C23 0.042(4) 0.118(6) 0.068(4) -0.004(4) 0.000(3) -0.024(4)
C24 0.060(4) 0.083(4) 0.078(5) 0.004(4) -0.015(4) -0.035(3)
C25 0.063(4) 0.052(3) 0.063(4) -0.007(3) -0.016(3) -0.019(3)
C26 0.043(3) 0.037(3) 0.051(3) -0.003(2) -0.018(3) -0.005(2)
C27 0.042(3) 0.055(3) 0.046(3) -0.008(2) -0.020(2) -0.001(2)
C28 0.083(4) 0.058(3) 0.056(4) -0.007(3) -0.027(3) -0.012(3)
C29 0.111(6) 0.079(4) 0.076(5) 0.000(3) -0.056(4) -0.013(4)
C30 0.107(6) 0.086(4) 0.106(6) -0.007(4) -0.083(5) -0.009(4)
C31 0.082(4) 0.065(3) 0.087(5) -0.015(3) -0.061(4) -0.009(3)
C32 0.109(6) 0.078(4) 0.144(7) -0.001(4) -0.094(5) -0.024(4)
C33 0.112(6) 0.084(5) 0.149(7) -0.009(5) -0.077(6) -0.048(4)
C34 0.078(4) 0.053(3) 0.085(4) 0.000(3) -0.045(4) -0.022(3)
C35 0.055(3) 0.039(3) 0.067(4) -0.016(2) -0.029(3) -0.008(2)
C36 0.056(3) 0.046(3) 0.063(3) -0.021(2) -0.028(3) 0.000(2)
O1W 0.059(9) 0.070(9) 0.044(8) -0.029(7) -0.007(7) 0.005(7)

_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 O4 2.135(3) 2_666 ?
Mn1 O2 2.172(3) . ?
Mn1 O4 2.193(3) . ?
Mn1 O3 2.212(3) . ?
Mn1 N3 2.315(4) . ?
Mn1 N4 2.324(4) . ?
Fe1 O1 2.128(3) 2_656 ?
Fe1 O3 2.145(3) . ?
Fe1 O1 2.195(3) . ?
Fe1 O2 2.195(3) . ?
Fe1 N2 2.234(4) . ?
Fe1 N1 2.248(4) . ?
N1 C1 1.306(6) . ?
N1 C9 1.364(5) . ?
N2 C10 1.314(6) . ?
N2 C18 1.366(5) . ?
N3 C19 1.312(6) . ?
N3 C27 1.371(6) . ?
N4 C28 1.312(6) . ?
N4 C36 1.373(6) . ?
O1 C8 1.321(5) . ?
O1 Fe1 2.128(3) 2_656 ?
O2 C17 1.320(5) . ?
O3 C26 1.312(5) . ?
O4 C35 1.324(5) . ?
O4 Mn1 2.135(3) 2_666 ?
C1 C2 1.400(7) . ?
C2 C3 1.344(7) . ?
C3 C4 1.399(8) . ?
C4 C5 1.417(7) . ?
C4 C9 1.426(6) . ?
C5 C6 1.346(8) . ?
C6 C7 1.410(7) . ?
C7 C8 1.378(6) . ?
C8 C9 1.425(6) . ?
C10 C11 1.386(8) . ?
C11 C12 1.349(8) . ?
C12 C13 1.419(7) . ?
C13 C14 1.406(7) . ?
C13 C18 1.427(7) . ?
C14 C15 1.350(8) . ?
C15 C16 1.394(7) . ?
C16 C17 1.380(6) . ?
C17 C18 1.437(6) . ?
C19 C20 1.395(9) . ?
C20 C21 1.344(10) . ?
C21 C22 1.396(9) . ?
C22 C27 1.413(7) . ?
C22 C23 1.419(8) . ?
C23 C24 1.330(9) . ?
C24 C25 1.401(8) . ?
C25 C26 1.385(6) . ?
C26 C27 1.433(7) . ?
C28 C29 1.393(8) . ?
C29 C30 1.336(8) . ?
C30 C31 1.402(8) . ?
C31 C32 1.397(8) . ?
C31 C36 1.427(7) . ?
C32 C33 1.364(9) . ?
C33 C34 1.415(8) . ?
C34 C35 1.364(7) . ?
C35 C36 1.429(7) . ?

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
O4 Mn1 O2 107.65(12) 2_666 . ?
O4 Mn1 O4 73.34(12) 2_666 . ?
O2 Mn1 O4 103.36(11) . . ?
O4 Mn1 O3 106.53(11) 2_666 . ?
O2 Mn1 O3 73.75(11) . . ?
O4 Mn1 O3 176.98(12) . . ?
O4 Mn1 N3 94.20(13) 2_666 . ?
O2 Mn1 N3 143.31(12) . . ?
O4 Mn1 N3 111.11(13) . . ?
O3 Mn1 N3 71.91(12) . . ?
O4 Mn1 N4 142.64(12) 2_666 . ?
O2 Mn1 N4 94.25(12) . . ?
O4 Mn1 N4 72.33(12) . . ?
O3 Mn1 N4 108.53(13) . . ?
N3 Mn1 N4 84.76(14) . . ?
O1 Fe1 O3 104.38(13) 2_656 . ?
O1 Fe1 O1 74.36(12) 2_656 . ?
O3 Fe1 O1 114.45(12) . . ?
O1 Fe1 O2 106.02(11) 2_656 . ?
O3 Fe1 O2 74.62(11) . . ?
O1 Fe1 O2 170.72(12) . . ?
O1 Fe1 N2 94.24(14) 2_656 . ?
O3 Fe1 N2 147.34(12) . . ?
O1 Fe1 N2 96.17(12) . . ?
O2 Fe1 N2 74.55(11) . . ?
O1 Fe1 N1 147.27(12) 2_656 . ?
O3 Fe1 N1 89.12(13) . . ?
O1 Fe1 N1 72.90(12) . . ?
O2 Fe1 N1 106.29(12) . . ?
N2 Fe1 N1 89.34(14) . . ?
C1 N1 C9 117.5(4) . . ?
C1 N1 Fe1 127.4(3) . . ?
C9 N1 Fe1 115.1(3) . . ?
C10 N2 C18 118.3(4) . . ?
C10 N2 Fe1 127.9(3) . . ?
C18 N2 Fe1 113.7(3) . . ?
C19 N3 C27 117.6(5) . . ?
C19 N3 Mn1 127.9(4) . . ?
C27 N3 Mn1 114.4(3) . . ?
C28 N4 C36 118.9(5) . . ?
C28 N4 Mn1 128.9(4) . . ?
C36 N4 Mn1 111.3(3) . . ?
C8 O1 Fe1 136.1(3) . 2_656 ?
C8 O1 Fe1 118.2(3) . . ?
Fe1 O1 Fe1 105.64(11) 2_656 . ?
C17 O2 Mn1 138.2(2) . . ?
C17 O2 Fe1 116.1(2) . . ?
Mn1 O2 Fe1 105.57(13) . . ?
C26 O3 Fe1 132.9(2) . . ?
C26 O3 Mn1 119.0(3) . . ?
Fe1 O3 Mn1 105.89(13) . . ?
C35 O4 Mn1 135.9(3) . 2_666 ?
C35 O4 Mn1 117.3(3) . . ?
Mn1 O4 Mn1 106.66(12) 2_666 . ?
N1 C1 C2 124.3(5) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 120.2(5) . . ?
C3 C4 C5 125.2(5) . . ?
C3 C4 C9 117.1(5) . . ?
C5 C4 C9 117.8(5) . . ?
C6 C5 C4 119.7(5) . . ?
C5 C6 C7 123.1(5) . . ?
C8 C7 C6 119.8(5) . . ?
O1 C8 C7 124.7(4) . . ?
O1 C8 C9 117.2(4) . . ?
C7 C8 C9 118.1(4) . . ?
N1 C9 C8 116.5(4) . . ?
N1 C9 C4 122.0(4) . . ?
C8 C9 C4 121.5(4) . . ?
N2 C10 C11 123.3(5) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C13 119.6(6) . . ?
C14 C13 C12 124.5(5) . . ?
C14 C13 C18 119.1(5) . . ?
C12 C13 C18 116.4(5) . . ?
C15 C14 C13 119.0(5) . . ?
C14 C15 C16 122.9(5) . . ?
C17 C16 C15 121.4(5) . . ?
O2 C17 C16 125.0(4) . . ?
O2 C17 C18 118.2(4) . . ?
C16 C17 C18 116.8(4) . . ?
N2 C18 C13 122.2(4) . . ?
N2 C18 C17 117.0(4) . . ?
C13 C18 C17 120.8(4) . . ?
N3 C19 C20 122.6(6) . . ?
C21 C20 C19 120.6(6) . . ?
C20 C21 C22 119.6(6) . . ?
C21 C22 C27 116.8(6) . . ?
C21 C22 C23 124.8(6) . . ?
C27 C22 C23 118.3(5) . . ?
C24 C23 C22 119.8(6) . . ?
C23 C24 C25 123.0(5) . . ?
C26 C25 C24 120.5(5) . . ?
O3 C26 C25 124.4(4) . . ?
O3 C26 C27 118.4(4) . . ?
C25 C26 C27 117.2(5) . . ?
N3 C27 C22 122.8(5) . . ?
N3 C27 C26 116.0(4) . . ?
C22 C27 C26 121.2(5) . . ?
N4 C28 C29 122.5(6) . . ?
C30 C29 C28 119.5(6) . . ?
C29 C30 C31 121.7(6) . . ?
C32 C31 C30 125.5(6) . . ?
C32 C31 C36 118.9(5) . . ?
C30 C31 C36 115.6(5) . . ?
C33 C32 C31 119.6(6) . . ?
C32 C33 C34 121.4(6) . . ?
C35 C34 C33 121.5(5) . . ?
O4 C35 C34 125.2(5) . . ?
O4 C35 C36 117.3(4) . . ?
C34 C35 C36 117.5(5) . . ?
N4 C36 C31 121.7(5) . . ?
N4 C36 C35 117.3(4) . . ?
C31 C36 C35 120.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.073

# Attachment '- CCDC_753204.cif'

#=============================================================================

data_CCDC_753204
_database_code_depnum_ccdc_archive 'CCDC 753204'
#TrackingRef '- CCDC_753204.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Mn N2 O2'
_chemical_formula_sum            'C18 H12 Mn N2 O2'
_chemical_formula_weight         343.24

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           Tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.9029(8)
_cell_length_b                   29.9029(8)
_cell_length_c                   6.6248(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5923.8(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2532
_cell_measurement_theta_min      4.3003
_cell_measurement_theta_max      29.2347

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11367
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2576
_reflns_number_gt                1380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_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^)+(0.0000P)^2^+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2576
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0416
_refine_ls_wR_factor_gt          0.0381
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_restrained_S_all      0.838
_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 0.239249(15) 0.267042(14) 0.00032(7) 0.02621(13) Uani 1 1 d . . .
C1 C 0.15128(12) 0.32207(10) -0.1501(4) 0.0373(9) Uani 1 1 d . . .
H1 H 0.1687 0.3295 -0.2614 0.045 Uiso 1 1 calc R . .
C2 C 0.10776(12) 0.33800(12) -0.1417(5) 0.0456(10) Uani 1 1 d . . .
H2 H 0.0967 0.3560 -0.2446 0.055 Uiso 1 1 calc R . .
C3 C 0.08147(11) 0.32705(10) 0.0175(5) 0.0443(9) Uani 1 1 d . . .
H3 H 0.0522 0.3374 0.0232 0.053 Uiso 1 1 calc R . .
C4 C 0.09839(11) 0.29996(10) 0.1748(5) 0.0338(8) Uani 1 1 d . . .
C5 C 0.07428(11) 0.28790(11) 0.3488(5) 0.0417(9) Uani 1 1 d . . .
H5 H 0.0444 0.2960 0.3617 0.050 Uiso 1 1 calc R . .
C6 C 0.09464(10) 0.26460(10) 0.4970(5) 0.0408(8) Uani 1 1 d . . .
H6 H 0.0783 0.2568 0.6112 0.049 Uiso 1 1 calc R . .
C7 C 0.13959(10) 0.25172(9) 0.4845(5) 0.0336(8) Uani 1 1 d . . .
H7 H 0.1524 0.2356 0.5900 0.040 Uiso 1 1 calc R . .
C8 C 0.16522(11) 0.26249(10) 0.3184(4) 0.0273(8) Uani 1 1 d . . .
C9 C 0.14353(11) 0.28658(10) 0.1587(4) 0.0292(8) Uani 1 1 d . . .
C10 C 0.25230(11) 0.36624(12) 0.1870(5) 0.0468(10) Uani 1 1 d . . .
H10 H 0.2345 0.3555 0.2913 0.056 Uiso 1 1 calc R . .
C11 C 0.26960(12) 0.40970(12) 0.2034(5) 0.0512(10) Uani 1 1 d . . .
H11 H 0.2627 0.4275 0.3143 0.061 Uiso 1 1 calc R . .
C12 C 0.29654(11) 0.42532(11) 0.0542(5) 0.0480(10) Uani 1 1 d . . .
H12 H 0.3085 0.4540 0.0631 0.058 Uiso 1 1 calc R . .
C13 C 0.30640(11) 0.39819(11) -0.1142(5) 0.0358(9) Uani 1 1 d . . .
C14 C 0.33471(11) 0.41080(11) -0.2717(6) 0.0456(9) Uani 1 1 d . . .
H14 H 0.3487 0.4386 -0.2695 0.055 Uiso 1 1 calc R . .
C15 C 0.34186(11) 0.38234(13) -0.4286(5) 0.0508(10) Uani 1 1 d . . .
H15 H 0.3610 0.3911 -0.5321 0.061 Uiso 1 1 calc R . .
C16 C 0.32120(11) 0.33987(11) -0.4394(5) 0.0425(9) Uani 1 1 d . . .
H16 H 0.3271 0.3212 -0.5484 0.051 Uiso 1 1 calc R . .
C17 C 0.29256(10) 0.32607(10) -0.2899(4) 0.0299(8) Uani 1 1 d . . .
C18 C 0.28616(10) 0.35531(11) -0.1209(4) 0.0280(8) Uani 1 1 d . . .
N1 N 0.16934(7) 0.29671(7) -0.0067(4) 0.0294(6) Uani 1 1 d . . .
N2 N 0.25998(7) 0.33974(8) 0.0316(3) 0.0300(6) Uani 1 1 d . . .
O1 O 0.20822(6) 0.25286(6) 0.2973(3) 0.0301(5) Uani 1 1 d . . .
O2 O 0.27136(7) 0.28707(7) -0.2905(3) 0.0311(5) Uani 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 0.0273(3) 0.0287(3) 0.0227(2) 0.0003(2) 0.0026(2) 0.0000(2)
C1 0.047(3) 0.037(2) 0.0281(19) 0.0015(16) -0.0043(16) -0.004(2)
C2 0.039(3) 0.043(2) 0.055(2) 0.0020(18) -0.0165(18) 0.012(2)
C3 0.031(2) 0.050(2) 0.052(2) -0.012(2) -0.005(2) 0.0094(19)
C4 0.026(2) 0.038(2) 0.037(2) -0.0055(16) -0.0059(16) 0.0060(19)
C5 0.024(2) 0.052(3) 0.049(2) -0.0118(18) 0.0064(17) 0.004(2)
C6 0.033(2) 0.053(2) 0.036(2) -0.002(2) 0.0138(18) -0.0074(19)
C7 0.031(2) 0.039(2) 0.0315(18) -0.0015(17) 0.0020(17) -0.0009(17)
C8 0.030(2) 0.031(2) 0.0214(18) -0.0066(14) 0.0030(15) -0.0060(18)
C9 0.029(2) 0.030(2) 0.0285(18) -0.0044(15) 0.0003(15) -0.0017(18)
C10 0.053(2) 0.043(2) 0.044(2) -0.0088(18) 0.0153(18) -0.001(2)
C11 0.060(3) 0.039(2) 0.055(3) -0.0213(19) 0.013(2) -0.004(2)
C12 0.051(3) 0.031(2) 0.061(3) -0.0115(19) 0.003(2) -0.005(2)
C13 0.036(2) 0.031(2) 0.040(2) 0.0027(17) -0.0015(17) -0.002(2)
C14 0.050(2) 0.030(2) 0.057(2) 0.004(2) 0.006(2) -0.0141(18)
C15 0.047(3) 0.053(3) 0.052(3) 0.0157(19) 0.0225(18) -0.008(2)
C16 0.045(2) 0.041(2) 0.041(2) 0.0019(16) 0.0116(17) -0.007(2)
C17 0.033(2) 0.029(2) 0.028(2) 0.0058(16) -0.0024(15) 0.0030(17)
C18 0.025(2) 0.029(2) 0.0298(19) 0.0019(15) -0.0028(15) -0.0005(18)
N1 0.0294(15) 0.0319(15) 0.0270(14) -0.0039(14) 0.0003(14) 0.0038(13)
N2 0.0341(16) 0.0273(15) 0.0287(17) -0.0031(13) 0.0038(13) -0.0002(13)
O1 0.0211(12) 0.0422(14) 0.0270(13) 0.0061(10) 0.0033(9) 0.0022(11)
O2 0.0408(13) 0.0276(12) 0.0248(13) -0.0008(10) 0.0099(10) -0.0084(11)

_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 2.1494(19) 13 ?
Mn1 O2 2.157(2) 13_554 ?
Mn1 O1 2.2161(18) . ?
Mn1 O2 2.2342(18) . ?
Mn1 N2 2.270(2) . ?
Mn1 N1 2.272(2) . ?
C1 N1 1.330(3) . ?
C1 C2 1.387(4) . ?
C2 C3 1.356(4) . ?
C3 C4 1.414(4) . ?
C4 C5 1.407(4) . ?
C4 C9 1.412(4) . ?
C5 C6 1.349(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.379(4) . ?
C8 O1 1.325(3) . ?
C8 C9 1.435(4) . ?
C9 N1 1.374(3) . ?
C10 N2 1.319(3) . ?
C10 C11 1.403(4) . ?
C11 C12 1.358(4) . ?
C12 C13 1.411(4) . ?
C13 C14 1.396(4) . ?
C13 C18 1.419(4) . ?
C14 C15 1.360(4) . ?
C15 C16 1.414(4) . ?
C16 C17 1.372(4) . ?
C17 O2 1.327(3) . ?
C17 C18 1.433(4) . ?
C18 N2 1.360(3) . ?
O1 Mn1 2.1494(19) 13 ?
O2 Mn1 2.157(2) 13_554 ?

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 107.57(7) 13 13_554 ?
O1 Mn1 O1 72.50(8) 13 . ?
O2 Mn1 O1 111.53(7) 13_554 . ?
O1 Mn1 O2 107.34(7) 13 . ?
O2 Mn1 O2 73.06(8) 13_554 . ?
O1 Mn1 O2 175.32(8) . . ?
O1 Mn1 N2 90.49(8) 13 . ?
O2 Mn1 N2 144.84(8) 13_554 . ?
O1 Mn1 N2 102.51(8) . . ?
O2 Mn1 N2 72.82(8) . . ?
O1 Mn1 N1 142.53(8) 13 . ?
O2 Mn1 N1 98.30(8) 13_554 . ?
O1 Mn1 N1 73.00(8) . . ?
O2 Mn1 N1 105.85(8) . . ?
N2 Mn1 N1 83.06(8) . . ?
N1 C1 C2 123.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 124.6(3) . . ?
C9 C4 C3 116.7(3) . . ?
C6 C5 C4 119.8(3) . . ?
C5 C6 C7 122.1(3) . . ?
C8 C7 C6 121.1(3) . . ?
O1 C8 C7 124.9(3) . . ?
O1 C8 C9 118.0(3) . . ?
C7 C8 C9 117.0(3) . . ?
N1 C9 C4 122.3(3) . . ?
N1 C9 C8 116.4(3) . . ?
C4 C9 C8 121.2(3) . . ?
N2 C10 C11 123.6(3) . . ?
C12 C11 C10 118.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C12 124.2(3) . . ?
C14 C13 C18 118.7(3) . . ?
C12 C13 C18 117.1(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 122.1(3) . . ?
C17 C16 C15 120.4(3) . . ?
O2 C17 C16 124.1(3) . . ?
O2 C17 C18 118.3(3) . . ?
C16 C17 C18 117.6(3) . . ?
N2 C18 C13 122.1(3) . . ?
N2 C18 C17 116.6(3) . . ?
C13 C18 C17 121.2(3) . . ?
C1 N1 C9 117.9(3) . . ?
C1 N1 Mn1 127.7(2) . . ?
C9 N1 Mn1 114.5(2) . . ?
C10 N2 C18 118.3(3) . . ?
C10 N2 Mn1 126.8(2) . . ?
C18 N2 Mn1 114.65(19) . . ?
C8 O1 Mn1 134.71(16) . 13 ?
C8 O1 Mn1 117.29(16) . . ?
Mn1 O1 Mn1 107.50(8) 13 . ?
C17 O2 Mn1 136.98(17) . 13_554 ?
C17 O2 Mn1 116.01(16) . . ?
Mn1 O2 Mn1 106.94(8) 13_554 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.050