# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Mn-MOF

_audit_creation_date             2013-12-23T13:22:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H24 Mn2 N2 O10'
_chemical_formula_sum            'C16 H24 Mn2 N2 O10'
_chemical_formula_weight         514.25

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

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

_cell_length_a                   6.4730(13)
_cell_length_b                   7.9700(16)
_cell_length_c                   10.577(2)
_cell_angle_alpha                101.69(3)
_cell_angle_beta                 102.84(3)
_cell_angle_gamma                105.70(3)
_cell_volume                     491.68(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.69999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_number            5533
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         33.96
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.88
_diffrn_measured_fraction_theta_max 0.717
_reflns_number_total             2865
_reflns_number_gt                2797
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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.

Since the Pohang Accelerator Laboratory 2D Beamline goniostat
 has only one omega-axis, diffrn_measured_fraction_theta_full is 
 not fully covered as 0.880,especially for the low symmetry such
 as the triclinic system. As this is an inherent problem, 
 other command and option were not helpful to improve the completeness.
;
_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)+(0.0573P)²+0.8047P] 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_number_reflns         2865
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
Mn01 Mn 0.89600(4) 0.46528(3) 0.34885(3) 0.00693(10) Uani 1 1 d . . .
O4 O 0.7852(2) 0.68059(18) 0.42817(16) 0.0138(3) Uani 1 1 d . . .
O5 O 0.7239(2) 0.3806(2) 0.14411(16) 0.0168(3) Uani 1 1 d . . .
C4 C 1.7510(3) 0.9279(2) 0.58261(19) 0.0090(3) Uani 1 1 d . . .
H4A H 1.872 1.0374 0.5862 0.011 Uiso 1 1 calc R . .
H4B H 1.7283 0.9436 0.6733 0.011 Uiso 1 1 calc R . .
O2 O 1.1986(2) 0.66417(18) 0.36054(17) 0.0163(3) Uani 1 1 d . . .
O3 O 1.0650(2) 0.27317(18) 0.35048(16) 0.0144(3) Uani 1 1 d . . .
C2 C 1.3422(3) 0.7485(2) 0.4734(2) 0.0108(3) Uani 1 1 d . . .
C7 C 0.6127(4) 0.1491(3) -0.0993(2) 0.0236(4) Uani 1 1 d . . .
H7A H 0.5365 0.0673 -0.1907 0.035 Uiso 1 1 calc R . .
H7B H 0.6779 0.0838 -0.0412 0.035 Uiso 1 1 calc R . .
H7C H 0.7321 0.2529 -0.1026 0.035 Uiso 1 1 calc R . .
O1 O 0.6646(3) 0.2895(2) 0.41721(18) 0.0191(3) Uani 1 1 d . . .
N1 N 0.4508(3) 0.2138(3) -0.0448(2) 0.0192(3) Uani 1 1 d . . .
C5 C 0.5198(3) 0.3272(3) 0.0789(2) 0.0152(3) Uani 1 1 d . . .
C3 C 1.5349(3) 0.9145(2) 0.48084(18) 0.0071(3) Uani 1 1 d . . .
H3 H 1.5592 0.9023 0.3898 0.009 Uiso 1 1 calc R . .
C1 C 0.8264(3) 0.7640(2) 0.55031(19) 0.0090(3) Uani 1 1 d . . .
C6 C 0.3524(4) 0.3881(3) 0.1386(2) 0.0211(4) Uani 1 1 d . . .
H6A H 0.2025 0.3327 0.0732 0.032 Uiso 1 1 calc R . .
H6B H 0.3948 0.5206 0.1602 0.032 Uiso 1 1 calc R . .
H6C H 0.3511 0.3505 0.2212 0.032 Uiso 1 1 calc R . .
C8 C 0.2198(4) 0.1536(4) -0.1345(3) 0.0285(5) Uani 1 1 d . . .
H8A H 0.2079 0.0708 -0.22 0.043 Uiso 1 1 calc R . .
H8B H 0.1815 0.2593 -0.1519 0.043 Uiso 1 1 calc R . .
H8C H 0.1159 0.0906 -0.0912 0.043 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Mn01 O5 2.0771(18) . ?
Mn01 O3 2.1097(14) . ?
Mn01 O1 2.1177(15) . ?
Mn01 O2 2.1204(16) . ?
Mn01 O4 2.1246(14) . ?
Mn01 Mn01 3.0511(11) 2_766 ?
O4 C1 1.259(2) . ?
O5 C5 1.255(2) . ?
C4 C1 1.517(2) 1_655 ?
C4 C3 1.526(2) . ?
O2 C2 1.259(3) . ?
O3 C1 1.262(2) 2_766 ?
C2 O1 1.261(2) 2_766 ?
C2 C3 1.527(2) . ?
C7 N1 1.461(3) . ?
O1 C2 1.261(2) 2_766 ?
N1 C5 1.331(3) . ?
N1 C8 1.471(3) . ?
C5 C6 1.507(3) . ?
C3 C3 1.555(3) 2_876 ?
C1 O3 1.262(2) 2_766 ?
C1 C4 1.517(2) 1_455 ?

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
O5 Mn01 O3 98.18(7) . . ?
O5 Mn01 O1 99.23(7) . . ?
O3 Mn01 O1 85.21(6) . . ?
O5 Mn01 O2 103.09(7) . . ?
O3 Mn01 O2 89.29(6) . . ?
O1 Mn01 O2 157.55(7) . . ?
O5 Mn01 O4 103.89(7) . . ?
O3 Mn01 O4 157.81(6) . . ?
O1 Mn01 O4 88.96(6) . . ?
O2 Mn01 O4 87.98(6) . . ?
O5 Mn01 Mn01 171.34(5) . 2_766 ?
O3 Mn01 Mn01 78.51(5) . 2_766 ?
O1 Mn01 Mn01 72.63(6) . 2_766 ?
O2 Mn01 Mn01 84.95(6) . 2_766 ?
O4 Mn01 Mn01 79.32(5) . 2_766 ?
C1 O4 Mn01 127.59(12) . . ?
C5 O5 Mn01 133.52(14) . . ?
C1 C4 C3 113.90(15) 1_655 . ?
C2 O2 Mn01 119.99(13) . . ?
C1 O3 Mn01 129.33(13) 2_766 . ?
O2 C2 O1 124.94(17) . 2_766 ?
O2 C2 C3 118.10(17) . . ?
O1 C2 C3 116.90(17) 2_766 . ?
C2 O1 Mn01 136.99(14) 2_766 . ?
C5 N1 C7 119.31(19) . . ?
C5 N1 C8 123.8(2) . . ?
C7 N1 C8 116.9(2) . . ?
O5 C5 N1 119.03(19) . . ?
O5 C5 C6 121.21(19) . . ?
N1 C5 C6 119.76(19) . . ?
C4 C3 C2 110.61(14) . . ?
C4 C3 C3 111.68(18) . 2_876 ?
C2 C3 C3 108.14(15) . 2_876 ?
O4 C1 O3 125.11(16) . 2_766 ?
O4 C1 C4 118.27(16) . 1_455 ?
O3 C1 C4 116.55(16) 2_766 1_455 ?

_database_code_depnum_ccdc_archive 'CCDC 978436'
