# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499473'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_squeezed            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Response: This is caused by the small size of the crystals. The crystals grow as thin needles and because of this data collected from the thinnest phases do not have sufficient intensities at high angles. To circumvent this problem, we attempted growing the crystals several times, but it always grows as small thin needles. Also, we tried giving exposures as high as 80s/frame on a Cu-K-alpha instrument fitted with a micro-focus. Despite our efforts for this phase (Co Imidazolyl MOF) the high angle reflections are considerably weak or absent giving rise to this low sine(theta_max)/wavelength. Fortunately, for all the other isostructural phases reported in this work, the crystals have relatively better sizes and diffract somewhat better. Hence we do not see this problem. Despite this weak diffraction (low sine(theta_max)/wavelength), we are able to solve the structure without any NPD on the non-hydrogen atoms and the refinement converges well. 
;
_vrf_PLAT213_squeezed            
;
PROBLEM: Atom C9              has ADP max/min Ratio .....       15.3 prolat
RESPONSE: Response: Again, this poor thermals are due to the weak diffraction at high angles. We could not improve this despite our attempts to grow the needle shaped crystals larger than what was obtained.
;
_vrf_PLAT430_squeezed            
;
PROBLEM: Short Inter D...A Contact  O3     ..  O3      ..       2.16 Ang.
RESPONSE: Response: These oxygens correspond to the acetate groups. The O...O distances are comparable to what is observed for typical acetate groups in other reported MOFs. We carefully examined the O-C-O and M-O-C bond angles and they all are very much in acceptable range and they match well with other acetate structures in the CCDC.  
;
_vrf_PLAT430_squeezed_2          
;
PROBLEM: Short Inter D...A Contact  O4     ..  O4      ..       2.21 Ang.
RESPONSE: Response: These oxygens correspond to the second acetate groups. The O...O distances are comparable to what is observed for typical acetate groups in other reported MOFs. We carefully examined the O-C-O and M-O-C bond angles and they all are very much in acceptable range and they match well with other acetate structures in the CCDC.  
;
_vrf_PLAT601_squeezed            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       4106 Ang3
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and it still could not result in lowering of the refinement parameters due to the exceptionally weak diffraction at high angles. However, for all the other isostructural phases ,reported along with this MOF in this work, we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
_vrf_PLAT213_squeezed_2          
;
PROBLEM: Atom C3              has ADP max/min Ratio .....        5.0 prolat
RESPONSE: Response: Again, this poor thermals are due to the weak diffraction at high angles. We could not improve this despite our attempts to grow the needle shaped crystals larger than what was obtained.
;
_vrf_PLAT430_squeezed_3          
;
PROBLEM: Short Inter D...A Contact  O1     ..  O3      ..       2.75 Ang.
RESPONSE: Response: These are oxygens from the ligand (O1) and the acetate groups (O3). They are part of the octahedra around the Metal centers. A close examination reveals that the octahedra is distorted but very much in acceptable limits and these inter oxygen distances (2.75A) are not unusual. We have compared it to other structures in the CCDC and these are quite comparable to the typically found O...O distances associated with metals with distorted octahedral geometry.
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Cobalt acetato 4-(1H-Imidazol-1-yl) benzoate' 
;
_chemical_name_common            'Cobalt acetato 4-(1H-Imidazol-1-yl) benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Co N2 O4'
_chemical_formula_sum            'C12 H10 Co N2 O4'
_chemical_formula_weight         305.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   23.0299(11)
_cell_length_b                   23.0299(11)
_cell_length_c                   24.3973(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12939.8(12)
_cell_formula_units_Z            32
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2149
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      56.93

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4960
_exptl_absorpt_coefficient_mu    8.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_T_max  0.080
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan' 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19217
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.84
_diffrn_reflns_theta_max         56.93
_reflns_number_total             2149
_reflns_number_gt                1054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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. 
 
 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and many frames go without showing any diffraction
 spots. This is particularly true at high angles.
 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction,despite
 the data being collected with up to 80s/frame exposure with a Cu K-alpha
 fitted with micro-focus, the heights of these q-peaks associated with
 solvents were quite weak. Hence we adopted the squeeze routine, but in this
 case, we could not obtain any noticeable improvement in refinement. Yet, 
 the structure solves with acceptable thermal parameters for all 
 non-hydrogen atoms and particularly, without any NPD. The structure is very
 consistent with other isostructural phases reported in this work, 
 specifically, in terms of space groups, atom positions etc., SQUEEZE
;

_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)+(0.0984P)²+0.0000P] 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         2149
_refine_ls_number_parameters     175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2015
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Co01 Co 0.72621(5) 0.52379(5) 0.6250 0.0510(7) Uani 1 2 d S . .
Co02 Co 0.7500 0.43353(8) 0.5000 0.0535(7) Uani 1 2 d S . .
O3 O 0.7289(2) 0.5155(2) 0.5395(2) 0.0479(15) Uani 1 1 d . . .
O1 O 0.7084(2) 0.4372(2) 0.6344(2) 0.0624(18) Uani 1 1 d . . .
O2 O 0.7483(2) 0.3838(2) 0.5677(2) 0.0603(18) Uani 1 1 d . . .
O4 O 0.6361(3) 0.5464(3) 0.6199(3) 0.075(2) Uani 1 1 d . . .
N2 N 0.6771(3) 0.0918(3) 0.7572(3) 0.058(2) Uani 1 1 d . . .
N1 N 0.6790(3) 0.1830(4) 0.7346(3) 0.066(2) Uani 1 1 d . . .
C009 C 0.7246(4) 0.3911(4) 0.6133(4) 0.054(3) Uani 1 1 d . . .
C10 C 0.7500 0.5439(5) 0.5000 0.058(4) Uani 1 2 d SD . .
C9 C 0.6441(4) 0.1796(4) 0.7765(4) 0.071(3) Uani 1 1 d . . .
H9 H 0.6241 0.2096 0.7937 0.085 Uiso 1 1 calc R . .
C4 C 0.6894(4) 0.2366(5) 0.7049(3) 0.068(3) Uani 1 1 d . . .
C1 C 0.7124(4) 0.3355(4) 0.6458(3) 0.057(3) Uani 1 1 d . . .
C6 C 0.6825(4) 0.3389(4) 0.6938(4) 0.071(3) Uani 1 1 d . . .
H6 H 0.6697 0.3746 0.7070 0.085 Uiso 1 1 calc R . .
C11 C 0.7500 0.6098(4) 0.5000 0.053(3) Uani 1 2 d SD . .
H11A H 0.7323 0.6237 0.5331 0.080 Uiso 0.50 1 calc PR . .
H11B H 0.7284 0.6237 0.4690 0.080 Uiso 0.50 1 calc PR . .
H11C H 0.7892 0.6237 0.4979 0.080 Uiso 0.50 1 calc PR . .
C7 C 0.7000(4) 0.1295(5) 0.7234(4) 0.056(3) Uani 1 1 d . . .
H7 H 0.7266 0.1208 0.6959 0.067 Uiso 1 1 calc R . .
C5 C 0.6714(4) 0.2880(5) 0.7226(4) 0.074(3) Uani 1 1 d . . .
H5 H 0.6508 0.2901 0.7554 0.089 Uiso 1 1 calc R . .
C8 C 0.6436(4) 0.1248(5) 0.7888(4) 0.087(4) Uani 1 1 d . . .
H8 H 0.6216 0.1098 0.8174 0.105 Uiso 1 1 calc R . .
C12 C 0.6517(5) 0.5983(5) 0.6250 0.096(6) Uani 1 2 d SD . .
C3 C 0.7220(5) 0.2333(4) 0.6576(4) 0.121(5) Uani 1 1 d . . .
H3 H 0.7368 0.1978 0.6459 0.146 Uiso 1 1 calc R . .
C2 C 0.7324(4) 0.2827(4) 0.6280(4) 0.100(4) Uani 1 1 d . . .
H2 H 0.7533 0.2804 0.5954 0.120 Uiso 1 1 calc R . .
C13 C 0.6045(4) 0.6455(4) 0.6250 0.192(11) Uani 1 2 d SD . .
H13A H 0.6223 0.6829 0.6291 0.288 Uiso 0.50 1 calc PR . .
H13B H 0.5782 0.6388 0.6549 0.288 Uiso 0.50 1 calc PR . .
H13C H 0.5836 0.6442 0.5910 0.288 Uiso 0.50 1 calc PR . .

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
Co01 0.0546(10) 0.0546(10) 0.0440(12) -0.0001(7) -0.0001(7) 0.0033(11)
Co02 0.0588(16) 0.0471(14) 0.0545(13) 0.000 0.0116(10) 0.000
O3 0.059(4) 0.046(4) 0.039(3) 0.000(3) 0.006(3) 0.004(3)
O1 0.082(5) 0.045(4) 0.060(4) -0.008(3) 0.016(3) -0.007(3)
O2 0.067(4) 0.056(4) 0.059(4) 0.012(3) 0.023(3) 0.004(3)
O4 0.059(5) 0.089(5) 0.077(5) -0.028(5) -0.010(3) 0.006(4)
N2 0.054(5) 0.046(5) 0.073(6) 0.009(5) 0.011(4) 0.004(4)
N1 0.087(7) 0.049(6) 0.063(6) 0.014(5) 0.020(5) 0.005(5)
C009 0.042(6) 0.057(8) 0.062(7) 0.005(6) 0.005(5) 0.004(5)
C10 0.061(10) 0.049(10) 0.064(10) 0.000 -0.010(8) 0.000
C9 0.099(8) 0.039(7) 0.075(7) 0.009(6) 0.081(6) 0.029(6)
C4 0.079(8) 0.072(8) 0.052(7) 0.001(6) 0.031(5) 0.010(6)
C1 0.060(7) 0.065(8) 0.047(6) 0.017(5) 0.024(5) -0.006(5)
C6 0.107(9) 0.037(6) 0.069(7) 0.015(5) 0.025(6) 0.009(6)
C11 0.077(10) 0.024(8) 0.058(8) 0.000 0.019(6) 0.000
C7 0.052(7) 0.056(7) 0.060(6) -0.007(6) 0.006(5) -0.011(6)
C5 0.083(8) 0.071(8) 0.068(7) -0.009(7) 0.036(6) 0.032(6)
C8 0.101(9) 0.072(9) 0.090(8) 0.025(7) 0.030(7) 0.019(7)
C12 0.119(10) 0.119(10) 0.050(9) -0.021(9) -0.021(9) 0.040(16)
C3 0.205(13) 0.033(7) 0.125(10) 0.049(7) 0.092(10) 0.030(7)
C2 0.136(10) 0.061(8) 0.103(9) -0.003(7) 0.070(7) 0.028(7)
C13 0.203(14) 0.203(14) 0.170(17) -0.123(13) -0.123(13) 0.149(18)

_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
Co01 O1 2.050(6) . ?
Co01 O1 2.050(6) 8_666 ?
Co01 O3 2.095(5) 8_666 ?
Co01 O3 2.095(5) . ?
Co01 O4 2.143(6) 8_666 ?
Co01 O4 2.143(6) . ?
Co01 C12 2.426(15) . ?
Co02 O2 2.010(5) . ?
Co02 O2 2.010(5) 5_656 ?
Co02 N2 2.126(7) 20_657 ?
Co02 N2 2.126(7) 24_655 ?
Co02 O3 2.175(5) . ?
Co02 O3 2.175(5) 5_656 ?
O3 C10 1.262(7) . ?
O1 C009 1.237(9) . ?
O2 C009 1.251(9) . ?
O4 C12 1.255(8) . ?
N2 C7 1.307(9) . ?
N2 C8 1.330(10) . ?
N2 Co02 2.126(7) 27_566 ?
N1 C9 1.303(8) . ?
N1 C7 1.351(9) . ?
N1 C4 1.451(10) . ?
C009 C1 1.531(11) . ?
C10 O3 1.262(7) 5_656 ?
C10 C11 1.517(8) . ?
C9 C8 1.298(10) . ?
C9 H9 0.9300 . ?
C4 C5 1.328(10) . ?
C4 C3 1.380(11) . ?
C1 C6 1.362(10) . ?
C1 C2 1.372(11) . ?
C6 C5 1.390(10) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C12 O4 1.255(8) 8_666 ?
C12 C13 1.538(9) . ?
C3 C2 1.369(11) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 Co01 O1 113.8(3) . 8_666 ?
O1 Co01 O3 83.0(2) . 8_666 ?
O1 Co01 O3 91.6(2) 8_666 8_666 ?
O1 Co01 O3 91.6(2) . . ?
O1 Co01 O3 83.0(2) 8_666 . ?
O3 Co01 O3 170.3(3) 8_666 . ?
O1 Co01 O4 152.5(3) . 8_666 ?
O1 Co01 O4 92.8(2) 8_666 8_666 ?
O3 Co01 O4 89.6(2) 8_666 8_666 ?
O3 Co01 O4 98.8(2) . 8_666 ?
O1 Co01 O4 92.8(2) . . ?
O1 Co01 O4 152.5(3) 8_666 . ?
O3 Co01 O4 98.8(2) 8_666 . ?
O3 Co01 O4 89.6(2) . . ?
O4 Co01 O4 62.2(4) 8_666 . ?
O1 Co01 C12 123.11(16) . . ?
O1 Co01 C12 123.11(16) 8_666 . ?
O3 Co01 C12 94.87(15) 8_666 . ?
O3 Co01 C12 94.87(15) . . ?
O4 Co01 C12 31.10(18) 8_666 . ?
O4 Co01 C12 31.10(18) . . ?
O2 Co02 O2 110.5(3) . 5_656 ?
O2 Co02 N2 90.5(2) . 20_657 ?
O2 Co02 N2 84.9(3) 5_656 20_657 ?
O2 Co02 N2 84.9(3) . 24_655 ?
O2 Co02 N2 90.5(2) 5_656 24_655 ?
N2 Co02 N2 172.0(4) 20_657 24_655 ?
O2 Co02 O3 97.2(2) . . ?
O2 Co02 O3 149.7(2) 5_656 . ?
N2 Co02 O3 82.8(3) 20_657 . ?
N2 Co02 O3 104.3(2) 24_655 . ?
O2 Co02 O3 149.7(2) . 5_656 ?
O2 Co02 O3 97.2(2) 5_656 5_656 ?
N2 Co02 O3 104.3(2) 20_657 5_656 ?
N2 Co02 O3 82.8(3) 24_655 5_656 ?
O3 Co02 O3 59.5(3) . 5_656 ?
C10 O3 Co01 136.4(5) . . ?
C10 O3 Co02 91.4(5) . . ?
Co01 O3 Co02 121.8(2) . . ?
C009 O1 Co01 136.7(6) . . ?
C009 O2 Co02 131.5(6) . . ?
C12 O4 Co01 87.0(7) . . ?
C7 N2 C8 102.7(8) . . ?
C7 N2 Co02 125.5(8) . 27_566 ?
C8 N2 Co02 131.0(8) . 27_566 ?
C9 N1 C7 109.0(8) . . ?
C9 N1 C4 123.0(9) . . ?
C7 N1 C4 128.0(9) . . ?
O1 C009 O2 128.1(9) . . ?
O1 C009 C1 116.5(8) . . ?
O2 C009 C1 115.3(8) . . ?
O3 C10 O3 117.7(10) . 5_656 ?
O3 C10 C11 121.2(5) . . ?
O3 C10 C11 121.2(5) 5_656 . ?
C8 C9 N1 104.1(8) . . ?
C8 C9 H9 128.0 . . ?
N1 C9 H9 128.0 . . ?
C5 C4 C3 119.4(10) . . ?
C5 C4 N1 123.0(9) . . ?
C3 C4 N1 117.5(9) . . ?
C6 C1 C2 119.6(9) . . ?
C6 C1 C009 119.3(9) . . ?
C2 C1 C009 121.1(8) . . ?
C1 C6 C5 118.6(9) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C7 N1 109.5(8) . . ?
N2 C7 H7 125.2 . . ?
N1 C7 H7 125.2 . . ?
C4 C5 C6 122.0(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C9 C8 N2 114.7(9) . . ?
C9 C8 H8 122.7 . . ?
N2 C8 H8 122.7 . . ?
O4 C12 O4 123.8(14) 8_666 . ?
O4 C12 C13 118.1(7) 8_666 . ?
O4 C12 C13 118.1(7) . . ?
O4 C12 Co01 61.9(7) 8_666 . ?
O4 C12 Co01 61.9(7) . . ?
C13 C12 Co01 180.0(9) . . ?
C2 C3 C4 119.4(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C1 C2 C3 120.8(10) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        56.93
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499474'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_squeezed            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure with a Cu K-alpha fitted with micro-focus) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
_vrf_PLAT094_squeezed            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.02 Report
RESPONSE: Response: This is again associated with the weak reflections corresponding to the solvents and these have low q-peak heights and could not be modeled well. With a SQUEEZE routine, we are able to address this issue and obtain very acceptable refinement parameters for all non-hydrogen atoms.
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Magnesium acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
;
_chemical_name_common            
'Magnesium acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 Mg N3 O4'
_chemical_formula_sum            'C11 H9 Mg N3 O4'
_chemical_formula_weight         271.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   23.6100(7)
_cell_length_b                   23.6100(7)
_cell_length_c                   25.0850(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13983.2(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3113
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      66.98

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan'  
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57849
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.74
_diffrn_reflns_theta_max         66.98
_reflns_number_total             3113
_reflns_number_gt                2632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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. 

 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and many frames go without showing any diffraction
 spots. This is particularly true at high angles.
 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction (we 
 collected data with up to 80s/frame exposure with a Cu K-alpha fitted with
 micro-focus) the heights of these q-peaks associated with solvents were
 quite weak. Hence we adopted the squeeze routine and we have been able to
 obtain excellent results out of the squeeze routine. About 7 to 8%
 lowering of R-factor is observed, with acceptable wR2 and weighting
 parameters., SQUEEZE
;

_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)+(0.0980P)²+43.3080P] 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         3113
_refine_ls_number_parameters     175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2523
_refine_ls_wR_factor_gt          0.2420
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.125
_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
Mg01 Mg 0.7500 0.57707(9) 0.5000 0.0677(7) Uani 1 2 d S . .
Mg02 Mg 0.75927(7) 0.49073(7) 0.6250 0.0643(6) Uani 1 2 d S . .
O3 O 0.75217(13) 0.49105(14) 0.70781(9) 0.0659(9) Uani 1 1 d . . .
O1 O 0.77308(16) 0.57416(15) 0.63176(11) 0.0765(10) Uani 1 1 d . . .
O2 O 0.74991(16) 0.62850(14) 0.56298(11) 0.0830(11) Uani 1 1 d . . .
O4 O 0.78083(18) 0.40329(16) 0.62706(12) 0.0878(11) Uani 1 1 d . . .
N1 N 0.81901(15) 0.81918(17) 0.72881(13) 0.0664(11) Uani 1 1 d . . .
N3 N 0.82715(16) 0.90725(18) 0.75369(12) 0.0693(11) Uani 1 1 d . . .
C2 C 0.77830(18) 0.6729(2) 0.64200(14) 0.0605(12) Uani 1 1 d . . .
C8 C 0.80532(19) 0.8722(2) 0.71814(15) 0.0672(13) Uani 1 1 d . . .
H8 H 0.7832 0.8834 0.6893 0.081 Uiso 1 1 calc R . .
C1 C 0.76554(19) 0.6213(2) 0.61007(16) 0.0679(13) Uani 1 1 d . . .
C10 C 0.7788(3) 0.5000 0.7500 0.0677(18) Uani 1 2 d SD . .
N2 N 0.8509(2) 0.8172(2) 0.77407(16) 0.1010(18) Uani 1 1 d . . .
C5 C 0.80535(18) 0.7690(2) 0.69950(15) 0.0660(13) Uani 1 1 d . . .
C3 C 0.8042(2) 0.6697(2) 0.69158(15) 0.0693(13) Uani 1 1 d . . .
H3 H 0.8128 0.6343 0.7057 0.083 Uiso 1 1 calc R . .
C4 C 0.8174(2) 0.7175(2) 0.72041(15) 0.0738(14) Uani 1 1 d . . .
H4 H 0.8343 0.7145 0.7538 0.089 Uiso 1 1 calc R . .
C7 C 0.7667(3) 0.7256(2) 0.62249(19) 0.096(2) Uani 1 1 d . . .
H7 H 0.7502 0.7287 0.5890 0.115 Uiso 1 1 calc R . .
C12 C 0.8328(3) 0.4172(3) 0.6250 0.101(3) Uani 1 2 d SD . .
C6 C 0.7786(3) 0.7744(3) 0.6507(2) 0.101(2) Uani 1 1 d . . .
H6 H 0.7688 0.8098 0.6373 0.121 Uiso 1 1 calc R . .
C9 C 0.8543(2) 0.8708(3) 0.78701(18) 0.0922(19) Uani 1 1 d . . .
H9 H 0.8739 0.8831 0.8170 0.111 Uiso 1 1 calc R . .
C11 C 0.8428(3) 0.5000 0.7500 0.111(3) Uani 1 2 d SD . .
H11A H 0.8563 0.4925 0.7146 0.166 Uiso 0.50 1 calc PR . .
H11B H 0.8563 0.4712 0.7738 0.166 Uiso 0.50 1 calc PR . .
H11C H 0.8563 0.5363 0.7616 0.166 Uiso 0.50 1 calc PR . .
C13 C 0.8788(3) 0.3712(3) 0.6250 0.177(6) Uani 1 2 d SD . .
H13A H 0.8613 0.3346 0.6267 0.265 Uiso 0.50 1 calc PR . .
H13B H 0.9030 0.3763 0.6553 0.265 Uiso 0.50 1 calc PR . .
H13C H 0.9008 0.3741 0.5929 0.265 Uiso 0.50 1 calc PR . .

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
Mg01 0.1065(17) 0.0714(13) 0.0253(9) 0.000 -0.0240(9) 0.000
Mg02 0.0883(10) 0.0883(10) 0.0164(8) 0.0034(6) 0.0034(6) 0.0062(11)
O3 0.0735(19) 0.106(2) 0.0179(12) 0.0041(13) -0.0002(12) 0.0084(16)
O1 0.112(3) 0.083(2) 0.0343(15) -0.0045(15) -0.0133(15) -0.0066(19)
O2 0.121(3) 0.079(2) 0.0495(17) -0.0214(15) -0.0468(18) 0.0263(19)
O4 0.123(3) 0.095(3) 0.0452(17) 0.0226(16) 0.0401(19) 0.013(2)
N1 0.066(2) 0.087(3) 0.0462(18) -0.0285(18) -0.0218(16) 0.023(2)
N3 0.068(2) 0.102(3) 0.0373(17) -0.0259(18) -0.0143(16) 0.009(2)
C2 0.063(3) 0.080(3) 0.0380(19) -0.0202(19) -0.0156(18) 0.024(2)
C8 0.065(3) 0.102(4) 0.0352(19) -0.019(2) -0.0127(18) 0.006(3)
C1 0.067(3) 0.100(4) 0.037(2) -0.020(2) -0.0166(19) 0.016(2)
C10 0.074(4) 0.107(5) 0.022(3) 0.016(3) 0.000 0.000
N2 0.121(4) 0.114(4) 0.068(2) -0.049(2) -0.060(3) 0.050(3)
C5 0.065(3) 0.092(3) 0.0401(19) -0.028(2) -0.0182(19) 0.028(2)
C3 0.085(3) 0.086(3) 0.037(2) -0.016(2) -0.016(2) 0.020(3)
C4 0.084(3) 0.107(4) 0.0310(19) -0.018(2) -0.022(2) 0.021(3)
C7 0.129(5) 0.095(4) 0.064(3) -0.030(3) -0.064(3) 0.027(3)
C12 0.121(4) 0.121(4) 0.062(4) 0.042(4) 0.042(4) 0.025(6)
C6 0.140(5) 0.094(4) 0.069(3) -0.027(3) -0.060(3) 0.038(4)
C9 0.105(4) 0.115(4) 0.057(3) -0.046(3) -0.045(3) 0.034(3)
C11 0.073(5) 0.220(11) 0.040(3) 0.027(5) 0.000 0.000
C13 0.195(9) 0.195(9) 0.140(11) 0.033(8) 0.033(8) 0.061(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
Mg01 O2 1.993(3) . ?
Mg01 O2 1.993(3) 5_656 ?
Mg01 O3 2.160(3) 4_564 ?
Mg01 O3 2.160(3) 8_666 ?
Mg01 N3 2.192(4) 24 ?
Mg01 N3 2.192(4) 20_757 ?
Mg01 C10 2.500(6) 4_564 ?
Mg02 O1 2.004(4) 8_666 ?
Mg02 O1 2.004(4) . ?
Mg02 O3 2.084(2) 8_666 ?
Mg02 O3 2.084(2) . ?
Mg02 O4 2.127(4) . ?
Mg02 O4 2.127(4) 8_666 ?
Mg02 C12 2.455(9) . ?
O3 C10 1.249(4) . ?
O3 Mg01 2.160(3) 3_645 ?
O1 C1 1.251(6) . ?
O2 C1 1.249(5) . ?
O4 C12 1.271(6) . ?
N1 C8 1.320(6) . ?
N1 N2 1.363(4) . ?
N1 C5 1.430(5) . ?
N3 C8 1.321(5) . ?
N3 C9 1.360(6) . ?
N3 Mg01 2.192(4) 27_576 ?
C2 C7 1.363(7) . ?
C2 C3 1.388(5) . ?
C2 C1 1.490(6) . ?
C8 H8 0.9300 . ?
C10 O3 1.249(4) 6_566 ?
C10 C11 1.510(7) . ?
C10 Mg01 2.500(6) 3_645 ?
N2 C9 1.308(7) . ?
C5 C4 1.355(7) . ?
C5 C6 1.383(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 C6 1.382(7) . ?
C7 H7 0.9300 . ?
C12 O4 1.271(6) 8_666 ?
C12 C13 1.536(8) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O2 Mg01 O2 104.9(2) . 5_656 ?
O2 Mg01 O3 156.39(14) . 4_564 ?
O2 Mg01 O3 98.02(12) 5_656 4_564 ?
O2 Mg01 O3 98.02(12) . 8_666 ?
O2 Mg01 O3 156.39(14) 5_656 8_666 ?
O3 Mg01 O3 59.96(14) 4_564 8_666 ?
O2 Mg01 N3 88.00(14) . 24 ?
O2 Mg01 N3 91.95(15) 5_656 24 ?
O3 Mg01 N3 85.62(13) 4_564 24 ?
O3 Mg01 N3 94.46(14) 8_666 24 ?
O2 Mg01 N3 91.95(15) . 20_757 ?
O2 Mg01 N3 88.00(14) 5_656 20_757 ?
O3 Mg01 N3 94.46(14) 4_564 20_757 ?
O3 Mg01 N3 85.62(13) 8_666 20_757 ?
N3 Mg01 N3 179.9(2) 24 20_757 ?
O2 Mg01 C10 127.54(11) . 4_564 ?
O2 Mg01 C10 127.55(11) 5_656 4_564 ?
O3 Mg01 C10 29.98(7) 4_564 4_564 ?
O3 Mg01 C10 29.98(7) 8_666 4_564 ?
N3 Mg01 C10 90.05(11) 24 4_564 ?
N3 Mg01 C10 90.05(11) 20_757 4_564 ?
O1 Mg02 O1 109.1(2) 8_666 . ?
O1 Mg02 O3 85.71(13) 8_666 8_666 ?
O1 Mg02 O3 90.34(12) . 8_666 ?
O1 Mg02 O3 90.34(12) 8_666 . ?
O1 Mg02 O3 85.71(13) . . ?
O3 Mg02 O3 173.2(2) 8_666 . ?
O1 Mg02 O4 94.55(16) 8_666 . ?
O1 Mg02 O4 155.94(18) . . ?
O3 Mg02 O4 95.92(13) 8_666 . ?
O3 Mg02 O4 89.92(13) . . ?
O1 Mg02 O4 155.94(18) 8_666 8_666 ?
O1 Mg02 O4 94.56(16) . 8_666 ?
O3 Mg02 O4 89.92(13) 8_666 8_666 ?
O3 Mg02 O4 95.92(13) . 8_666 ?
O4 Mg02 O4 62.3(2) . 8_666 ?
O1 Mg02 C12 125.45(12) 8_666 . ?
O1 Mg02 C12 125.45(12) . . ?
O3 Mg02 C12 93.41(10) 8_666 . ?
O3 Mg02 C12 93.41(10) . . ?
O4 Mg02 C12 31.17(12) . . ?
O4 Mg02 C12 31.17(12) 8_666 . ?
C10 O3 Mg02 143.6(3) . . ?
C10 O3 Mg01 90.3(3) . 3_645 ?
Mg02 O3 Mg01 123.95(14) . 3_645 ?
C1 O1 Mg02 144.5(3) . . ?
C1 O2 Mg01 131.8(3) . . ?
C12 O4 Mg02 88.8(4) . . ?
C8 N1 N2 109.6(4) . . ?
C8 N1 C5 128.7(3) . . ?
N2 N1 C5 121.7(4) . . ?
C8 N3 C9 101.6(4) . . ?
C8 N3 Mg01 126.7(3) . 27_576 ?
C9 N3 Mg01 131.2(3) . 27_576 ?
C7 C2 C3 117.4(4) . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C1 121.7(4) . . ?
N1 C8 N3 111.2(4) . . ?
N1 C8 H8 124.4 . . ?
N3 C8 H8 124.4 . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 117.1(5) . . ?
O1 C1 C2 117.7(3) . . ?
O3 C10 O3 119.5(5) . 6_566 ?
O3 C10 C11 120.2(3) . . ?
O3 C10 C11 120.2(3) 6_566 . ?
O3 C10 Mg01 59.8(3) . 3_645 ?
O3 C10 Mg01 59.8(3) 6_566 3_645 ?
C11 C10 Mg01 180.000(1) . 3_645 ?
C9 N2 N1 102.0(4) . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 N1 119.8(3) . . ?
C6 C5 N1 118.8(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C2 C7 C6 122.4(4) . . ?
C2 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
O4 C12 O4 120.1(8) 8_666 . ?
O4 C12 C13 120.0(4) 8_666 . ?
O4 C12 C13 120.0(4) . . ?
O4 C12 Mg02 60.0(4) 8_666 . ?
O4 C12 Mg02 60.0(4) . . ?
C13 C12 Mg02 180.0(5) . . ?
C7 C6 C5 118.0(5) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
N2 C9 N3 115.5(4) . . ?
N2 C9 H9 122.2 . . ?
N3 C9 H9 122.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        66.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499475'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_squeezed            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure with a Cu K-alpha fitted with micro-focus) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
_vrf_PLAT029_squeezed            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.949 Note
RESPONSE: Response: Due to the small needle shaped crystals the diffraction at higher resolution or higher 2theta are significantly weak and despite providing a 80s/frame exposure using a Cu K-alpha radiation equipped with a micro-focus, we were not able to get completeness in excess of 97%. We had tried growing the crystal several times and have produced the best results here. Importantly, even with this data and with the help of Squeeze routine we are able to obtain good final refinements with very acceptable R-factors, GOF and good thermals on the non-hydrogen atoms. 
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Manganese acetato 4-(1H-1,2,4-triazol-1-yl)benzoate' 
;
_chemical_name_common            
'Manganese acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 Mn N4 O3'
_chemical_formula_sum            'C11 H9 Mn N4 O3'
_chemical_formula_weight         300.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   23.3159(16)
_cell_length_b                   23.3159(16)
_cell_length_c                   24.8737(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13522.1(17)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2927
_cell_measurement_theta_min      18.07
_cell_measurement_theta_max      67.98

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_absorpt_coefficient_mu    6.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_T_max  0.076
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan' 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18228
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         18.07
_diffrn_reflns_theta_max         67.98
_reflns_number_total             2927
_reflns_number_gt                1765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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.

 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and many frames go without showing any diffraction
 spots. This is particularly true at high angles. In fact, the completeness
 is only 94.5% in this case, but still the structure could be refined with
 acceptable parameters for the non-hydrogen atoms and convergence was fine.
 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction,despite
 the data being collected with up to 80s/frame exposure with a Cu K-alpha
 fitted with micro-focus, the heights of these q-peaks associated with
 solvents were quite weak. Hence we adopted the squeeze routine and we have
 been able to obtain acceptable improvement out of the squeeze routine. 
 About 2% lowering of R-factor is observed, with acceptable wR2 and 
 weighting parameters., SQUEEZE
;

_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)+(0.0879P)²+0.0000P] 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         2927
_refine_ls_number_parameters     176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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 0.27492(3) 0.47508(3) 0.3750 0.0337(3) Uani 1 2 d S . .
Mn2 Mn 0.2500 0.56639(5) 0.5000 0.0428(4) Uani 1 2 d S . .
N2 N 0.4355(2) 0.5683(2) 0.4814(2) 0.0617(15) Uani 1 1 d . . .
N1 N 0.3464(2) 0.5717(2) 0.50516(18) 0.0558(13) Uani 1 1 d . . .
C2 C 0.3802(3) 0.6048(4) 0.5362(4) 0.096(3) Uani 1 1 d . . .
H2 H 0.3657 0.6264 0.5646 0.115 Uiso 1 1 calc R . .
C5 C 0.5387(3) 0.5754(3) 0.4731(3) 0.069(2) Uani 1 1 d . . .
H5 H 0.5397 0.5957 0.5053 0.083 Uiso 1 1 calc R . .
C1 C 0.3836(2) 0.5488(3) 0.4722(2) 0.0494(14) Uani 1 1 d . . .
H1 H 0.3746 0.5221 0.4457 0.059 Uiso 1 1 calc R . .
C3 C 0.4883(3) 0.5559(3) 0.4532(3) 0.0646(19) Uani 1 1 d . . .
C6 C 0.5888(3) 0.5646(3) 0.4448(2) 0.0609(17) Uani 1 1 d . . .
H6 H 0.6237 0.5775 0.4581 0.073 Uiso 1 1 calc R . .
C4 C 0.4847(3) 0.5258(4) 0.4056(3) 0.096(3) Uani 1 1 d . . .
H4 H 0.4497 0.5130 0.3923 0.115 Uiso 1 1 calc R . .
N4 N 0.4345(3) 0.6047(4) 0.5240(3) 0.112(3) Uani 1 1 d . . .
O1 O 0.27181(16) 0.48049(15) 0.46197(12) 0.0411(8) Uani 1 1 d . . .
C7 C 0.2500 0.4514(3) 0.5000 0.0368(15) Uani 1 2 d S . .
C8 C 0.2500 0.3892(3) 0.5000 0.0455(17) Uani 1 2 d S . .
H8A H 0.2421 0.3755 0.4644 0.068 Uiso 0.50 1 calc PR . .
H8B H 0.2211 0.3755 0.5242 0.068 Uiso 0.50 1 calc PR . .
H8C H 0.2869 0.3755 0.5114 0.068 Uiso 0.50 1 calc PR . .
O2 O 0.25143(19) 0.61503(17) 0.57092(17) 0.0653(12) Uani 1 1 d . . .
O3 O 0.30069(18) 0.38264(16) 0.37070(14) 0.0520(9) Uani 1 1 d . . .
N3 N 0.18699(16) 0.45608(19) 0.38281(15) 0.0373(9) Uani 1 1 d . . .
C9 C 0.1410(3) 0.4762(3) 0.3649(2) 0.0528(14) Uani 1 1 d . . .
C10 C 0.0871(2) 0.4654(3) 0.3968(2) 0.0519(15) Uani 1 1 d . . .
C11 C 0.3523(2) 0.3977(2) 0.3750 0.055(2) Uani 1 2 d SD . .
C12 C 0.3984(3) 0.3516(3) 0.3750 0.124(5) Uani 1 2 d SD . .
H12A H 0.4354 0.3692 0.3785 0.186 Uiso 0.50 1 calc PR . .
H12B H 0.3967 0.3306 0.3419 0.186 Uiso 0.50 1 calc PR . .
H12C H 0.3921 0.3260 0.4046 0.186 Uiso 0.50 1 calc PR . .
C14 C 0.0359(3) 0.4845(4) 0.3785(3) 0.094(3) Uani 1 1 d . . .
H14 H 0.0349 0.5053 0.3466 0.112 Uiso 1 1 calc R . .

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 0.0368(4) 0.0368(4) 0.0275(5) 0.0076(3) 0.0076(3) 0.0050(4)
Mn2 0.0449(7) 0.0399(7) 0.0438(6) 0.000 0.0233(5) 0.000
N2 0.041(3) 0.080(4) 0.064(3) -0.040(3) 0.027(2) -0.016(2)
N1 0.051(3) 0.060(3) 0.056(3) -0.027(2) 0.029(2) -0.010(2)
C2 0.056(4) 0.119(7) 0.113(6) -0.082(5) 0.047(4) -0.031(4)
C5 0.042(4) 0.104(6) 0.061(4) -0.043(4) 0.018(3) -0.016(3)
C1 0.034(3) 0.061(4) 0.053(3) -0.019(3) 0.018(2) -0.006(2)
C3 0.044(3) 0.076(5) 0.074(4) -0.036(3) 0.035(3) -0.018(3)
C6 0.039(3) 0.084(5) 0.060(3) -0.030(3) 0.013(3) -0.005(3)
C4 0.043(4) 0.150(8) 0.094(5) -0.083(5) 0.035(4) -0.040(4)
N4 0.060(4) 0.147(7) 0.130(5) -0.106(5) 0.054(4) -0.046(4)
O1 0.054(2) 0.0394(19) 0.0298(15) 0.0004(14) 0.0131(14) 0.0020(16)
C7 0.046(4) 0.040(4) 0.025(3) 0.000 0.000(3) 0.000
C8 0.067(5) 0.029(4) 0.041(4) 0.000 0.001(3) 0.000
O2 0.065(3) 0.046(2) 0.085(3) -0.037(2) 0.048(2) -0.0196(19)
O3 0.056(3) 0.045(2) 0.055(2) -0.0063(16) -0.0209(19) 0.0070(17)
N3 0.022(2) 0.051(2) 0.039(2) 0.0135(18) 0.0124(16) 0.0040(17)
C9 0.049(4) 0.048(3) 0.061(3) 0.018(3) 0.032(3) -0.001(3)
C10 0.041(3) 0.054(4) 0.061(3) 0.023(3) 0.027(3) 0.013(2)
C11 0.047(3) 0.047(3) 0.071(5) -0.021(3) -0.021(3) 0.008(4)
C12 0.082(6) 0.082(6) 0.208(17) 0.003(7) 0.003(7) 0.008(7)
C14 0.061(4) 0.128(7) 0.092(5) 0.079(5) 0.041(4) 0.042(4)

_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 N3 2.106(4) . ?
Mn1 N3 2.106(4) 16 ?
Mn1 O1 2.168(3) . ?
Mn1 O1 2.168(3) 16 ?
Mn1 O3 2.240(4) 16 ?
Mn1 O3 2.240(4) . ?
Mn1 C11 2.551(7) . ?
Mn2 O2 2.097(4) 5_556 ?
Mn2 O2 2.097(4) . ?
Mn2 N1 2.255(5) . ?
Mn2 N1 2.255(5) 5_556 ?
Mn2 O1 2.273(3) . ?
Mn2 O1 2.273(3) 5_556 ?
N2 C1 1.312(7) . ?
N2 N4 1.358(7) . ?
N2 C3 1.446(7) . ?
N1 C1 1.309(7) . ?
N1 C2 1.347(9) . ?
C2 N4 1.301(9) . ?
C5 C3 1.353(9) . ?
C5 C6 1.388(8) . ?
C3 C4 1.379(8) . ?
C6 C10 1.383(8) 21_665 ?
C4 C14 1.392(9) 21_665 ?
O1 C7 1.270(5) . ?
C7 O1 1.270(5) 5_556 ?
C7 C8 1.450(10) . ?
O2 C9 1.250(7) 12_454 ?
O3 C11 1.258(5) . ?
N3 C9 1.252(7) . ?
C9 O2 1.251(7) 11_544 ?
C9 C10 1.506(7) . ?
C10 C14 1.353(9) . ?
C10 C6 1.383(8) 21_565 ?
C11 O3 1.258(5) 16 ?
C11 C12 1.520(9) . ?
C14 C4 1.392(9) 21_565 ?

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
N3 Mn1 N3 114.7(2) . 16 ?
N3 Mn1 O1 83.55(15) . . ?
N3 Mn1 O1 92.43(14) 16 . ?
N3 Mn1 O1 92.44(14) . 16 ?
N3 Mn1 O1 83.55(15) 16 16 ?
O1 Mn1 O1 172.6(2) . 16 ?
N3 Mn1 O3 151.11(16) . 16 ?
N3 Mn1 O3 93.62(16) 16 16 ?
O1 Mn1 O3 90.00(14) . 16 ?
O1 Mn1 O3 96.46(13) 16 16 ?
N3 Mn1 O3 93.62(16) . . ?
N3 Mn1 O3 151.11(16) 16 . ?
O1 Mn1 O3 96.47(13) . . ?
O1 Mn1 O3 90.00(14) 16 . ?
O3 Mn1 O3 59.1(2) 16 . ?
N3 Mn1 C11 122.65(12) . . ?
N3 Mn1 C11 122.64(12) 16 . ?
O1 Mn1 C11 93.71(10) . . ?
O1 Mn1 C11 93.71(10) 16 . ?
O3 Mn1 C11 29.54(11) 16 . ?
O3 Mn1 C11 29.54(11) . . ?
O2 Mn2 O2 114.5(3) 5_556 . ?
O2 Mn2 N1 91.95(18) 5_556 . ?
O2 Mn2 N1 84.63(16) . . ?
O2 Mn2 N1 84.63(16) 5_556 5_556 ?
O2 Mn2 N1 91.95(18) . 5_556 ?
N1 Mn2 N1 173.7(3) . 5_556 ?
O2 Mn2 O1 97.47(14) 5_556 . ?
O2 Mn2 O1 145.39(17) . . ?
N1 Mn2 O1 81.32(15) . . ?
N1 Mn2 O1 104.35(17) 5_556 . ?
O2 Mn2 O1 145.39(17) 5_556 5_556 ?
O2 Mn2 O1 97.47(14) . 5_556 ?
N1 Mn2 O1 104.35(17) . 5_556 ?
N1 Mn2 O1 81.33(15) 5_556 5_556 ?
O1 Mn2 O1 56.41(16) . 5_556 ?
C1 N2 N4 109.7(4) . . ?
C1 N2 C3 129.1(5) . . ?
N4 N2 C3 121.2(5) . . ?
C1 N1 C2 101.8(5) . . ?
C1 N1 Mn2 127.1(4) . . ?
C2 N1 Mn2 130.4(4) . . ?
N4 C2 N1 115.7(5) . . ?
C3 C5 C6 118.9(5) . . ?
N1 C1 N2 111.1(5) . . ?
C5 C3 C4 122.5(5) . . ?
C5 C3 N2 119.7(5) . . ?
C4 C3 N2 117.8(6) . . ?
C10 C6 C5 120.4(6) 21_665 . ?
C3 C4 C14 116.8(6) . 21_665 ?
C2 N4 N2 101.6(5) . . ?
C7 O1 Mn1 136.5(3) . . ?
C7 O1 Mn2 94.1(3) . . ?
Mn1 O1 Mn2 118.30(15) . . ?
O1 C7 O1 115.4(6) 5_556 . ?
O1 C7 C8 122.3(3) 5_556 . ?
O1 C7 C8 122.3(3) . . ?
C9 O2 Mn2 131.9(4) 12_454 . ?
C11 O3 Mn1 89.1(4) . . ?
C9 N3 Mn1 136.2(3) . . ?
O2 C9 N3 125.7(5) 11_544 . ?
O2 C9 C10 116.5(5) 11_544 . ?
N3 C9 C10 117.7(5) . . ?
C14 C10 C6 118.7(5) . 21_565 ?
C14 C10 C9 120.2(5) . . ?
C6 C10 C9 121.0(5) 21_565 . ?
O3 C11 O3 122.8(7) 16 . ?
O3 C11 C12 118.6(3) 16 . ?
O3 C11 C12 118.6(3) . . ?
O3 C11 Mn1 61.4(3) 16 . ?
O3 C11 Mn1 61.4(3) . . ?
C12 C11 Mn1 180.0(4) . . ?
C10 C14 C4 122.5(6) . 21_565 ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        67.98
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499476'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_squeezed            
;
PROBLEM: Short Inter D...A Contact  O3     ..  O3      ..       2.15 Ang.
RESPONSE: Response: These oxygens (O3 and O4) correspond to the two crystallographically unique acetate groups. The O...O distances are comparable to what is observed for typical acetate groups in other reported MOFs. We carefully examined the O-C-O and M-O-C bond angles and they all are very much in acceptable range and they match well with other acetate structures in the CCDC.  
;
_vrf_PLAT602_squeezed            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure with a Cu K-alpha fitted with micro-focus) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
_vrf_PLAT430_squeezed_2          
;
PROBLEM: Short Inter D...A Contact  O2     ..  N3      ..       2.82 Ang.
RESPONSE: Response: The oxygen O3 corresponds to acetate, while O2 corresponds to the oxygen of the ligand. They both coordinate to the metal and lie in equatorial position of the octahedra and have the above mentioned distances from the Nitrogen atom of the ligand coordinated and located at the apical position of the metal octahedra. Now the O...N distances observed here are comparable to what is observed for typical carboxylate based MOFs. The distances are very much in the acceptable range and they match well with other acetate structures in the CCDC.  The MO4N2 octahedra is distorted but not in any unusual fashion.
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Cobalt acetato 4-(1H-1,2,4-triazol-1-yl)benzoate' 
;
_chemical_name_common            
'Cobalt acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H9 Co N3 O4'
_chemical_formula_sum            'C11 H9 Co N3 O4'
_chemical_formula_weight         306.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   23.1995(6)
_cell_length_b                   23.1995(6)
_cell_length_c                   24.6012(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13240.8(6)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3049
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      68.32

_exptl_crystal_description       'needle shape'
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4960
_exptl_absorpt_coefficient_mu    8.248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
  'multi-scan' 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80631
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         68.32
_reflns_number_total             3049
_reflns_number_gt                2758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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. 

 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and many frames go without showing any diffraction
 spots. This is particularly true at high angles.
 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction,despite
 the data being collected with up to 80s/frame exposure with a Cu K-alpha
 fitted with micro-focus, the heights of these q-peaks associated with
 solvents were quite weak. Hence we adopted the squeeze routine and we have
 been able to obtain excellent results out of the squeeze routine. About 7
 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting
 parameters., SQUEEZE
;

_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)+(0.0932P)²+33.0114P] 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         3049
_refine_ls_number_parameters     175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_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
Co01 Co 0.77062(2) 0.52062(2) 0.8750 0.0170(2) Uani 1 2 d S . .
Co02 Co 0.68124(3) 0.5000 0.7500 0.0208(2) Uani 1 2 d S . .
O3 O 0.76814(10) 0.51273(10) 0.95971(9) 0.0226(5) Uani 1 1 d . . .
O4 O 0.86033(11) 0.54415(12) 0.87917(10) 0.0326(6) Uani 1 1 d . . .
O1 O 0.68514(11) 0.53716(12) 0.88427(10) 0.0339(6) Uani 1 1 d . . .
O2 O 0.63128(10) 0.49998(11) 0.81716(11) 0.0360(7) Uani 1 1 d . . .
N3 N 0.34201(13) 0.57366(13) 1.00565(13) 0.0327(7) Uani 1 1 d . . .
N1 N 0.43190(14) 0.56894(17) 0.98146(14) 0.0431(9) Uani 1 1 d . . .
C11 C 0.7500 0.54101(19) 1.0000 0.0216(9) Uani 1 2 d SD . .
C15 C 0.37922(14) 0.55080(16) 0.97080(15) 0.0293(8) Uani 1 1 d . . .
H15 H 0.3695 0.5256 0.9429 0.035 Uiso 1 1 calc R . .
C12 C 0.7500 0.60618(19) 1.0000 0.0308(11) Uani 1 2 d SD . .
H12A H 0.7348 0.6200 1.0339 0.046 Uiso 0.50 1 calc PR . .
H12B H 0.7265 0.6200 0.9706 0.046 Uiso 0.50 1 calc PR . .
H12C H 0.7887 0.6200 0.9955 0.046 Uiso 0.50 1 calc PR . .
C1 C 0.63754(16) 0.52303(14) 0.86299(15) 0.0280(8) Uani 1 1 d . . .
C2 C 0.58412(16) 0.53378(17) 0.89523(16) 0.0329(8) Uani 1 1 d . . .
C6 C 0.48409(16) 0.5571(2) 0.95248(17) 0.0423(10) Uani 1 1 d . . .
C13 C 0.84604(15) 0.59604(15) 0.8750 0.0371(13) Uani 1 2 d SD . .
C3 C 0.58582(17) 0.5621(2) 0.94466(17) 0.0467(12) Uani 1 1 d . . .
H3 H 0.6212 0.5737 0.9586 0.056 Uiso 1 1 calc R . .
N4 N 0.43142(17) 0.6049(2) 1.0256(2) 0.0826(19) Uani 1 1 d . . .
C7 C 0.53661(18) 0.5736(2) 0.97365(18) 0.0527(13) Uani 1 1 d . . .
H7 H 0.5386 0.5922 1.0071 0.063 Uiso 1 1 calc R . .
C4 C 0.53181(19) 0.5172(3) 0.8754(2) 0.0625(17) Uani 1 1 d . . .
H4 H 0.5300 0.4979 0.8423 0.075 Uiso 1 1 calc R . .
C5 C 0.48114(19) 0.5286(3) 0.9035(2) 0.0648(17) Uani 1 1 d . . .
H5 H 0.4457 0.5171 0.8895 0.078 Uiso 1 1 calc R . .
C10 C 0.37556(19) 0.6054(3) 1.0378(2) 0.0661(17) Uani 1 1 d . . .
H10 H 0.3609 0.6265 1.0669 0.079 Uiso 1 1 calc R . .
C14 C 0.8925(2) 0.6425(2) 0.8750 0.089(3) Uani 1 2 d SD . .
H14A H 0.9297 0.6248 0.8785 0.134 Uiso 0.50 1 calc PR . .
H14B H 0.8862 0.6682 0.9050 0.134 Uiso 0.50 1 calc PR . .
H14C H 0.8908 0.6637 0.8415 0.134 Uiso 0.50 1 calc PR . .

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
Co01 0.0176(3) 0.0176(3) 0.0157(4) -0.00256(19) 0.00256(19) -0.0011(2)
Co02 0.0169(4) 0.0208(4) 0.0248(4) -0.0112(3) 0.000 0.000
O3 0.0255(12) 0.0223(12) 0.0202(12) -0.0022(9) 0.0032(9) -0.0004(8)
O4 0.0257(13) 0.0383(15) 0.0339(14) 0.0130(11) -0.0015(10) -0.0036(11)
O1 0.0216(13) 0.0478(16) 0.0324(14) -0.0085(12) 0.0053(10) 0.0007(11)
O2 0.0260(13) 0.0414(15) 0.0406(15) -0.0242(12) 0.0105(11) -0.0103(12)
N3 0.0224(16) 0.0374(17) 0.0384(18) -0.0156(14) 0.0117(13) -0.0042(12)
N1 0.0278(17) 0.062(2) 0.0395(18) -0.0309(17) 0.0152(14) -0.0116(15)
C11 0.021(2) 0.023(2) 0.021(2) 0.000 -0.0022(18) 0.000
C15 0.0226(17) 0.034(2) 0.0308(19) -0.0133(16) 0.0076(14) -0.0070(14)
C12 0.046(3) 0.022(2) 0.024(3) 0.000 -0.001(2) 0.000
C1 0.0283(19) 0.0227(17) 0.0330(19) -0.0056(14) 0.0084(16) -0.0026(13)
C2 0.0253(18) 0.038(2) 0.036(2) -0.0121(17) 0.0100(16) -0.0041(15)
C6 0.025(2) 0.063(3) 0.038(2) -0.024(2) 0.0123(16) -0.0078(18)
C13 0.0329(18) 0.0329(18) 0.046(3) 0.0131(18) -0.0131(18) -0.009(2)
C3 0.0197(18) 0.084(3) 0.037(2) -0.025(2) 0.0044(16) -0.0090(19)
N4 0.033(2) 0.133(4) 0.082(3) -0.082(3) 0.028(2) -0.032(2)
C7 0.027(2) 0.092(4) 0.039(2) -0.036(2) 0.0103(18) -0.012(2)
C4 0.027(2) 0.104(4) 0.057(3) -0.052(3) 0.016(2) -0.020(2)
C5 0.028(2) 0.111(4) 0.055(3) -0.052(3) 0.012(2) -0.017(2)
C10 0.034(2) 0.098(4) 0.067(3) -0.056(3) 0.024(2) -0.026(2)
C14 0.065(3) 0.065(3) 0.138(9) 0.031(4) -0.031(4) -0.031(4)

_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
Co01 O1 2.033(2) . ?
Co01 O1 2.033(2) 7_546 ?
Co01 O3 2.093(2) 7_546 ?
Co01 O3 2.093(2) . ?
Co01 O4 2.154(3) 7_546 ?
Co01 O4 2.154(3) . ?
Co01 C13 2.474(5) . ?
Co02 O2 2.018(3) 6_566 ?
Co02 O2 2.018(3) . ?
Co02 N3 2.142(3) 31_665 ?
Co02 N3 2.142(3) 28_657 ?
Co02 O3 2.176(2) 7_546 ?
Co02 O3 2.176(2) 4_564 ?
O3 C11 1.261(3) . ?
O3 Co02 2.176(2) 3_645 ?
O4 C13 1.253(4) . ?
O1 C1 1.265(5) . ?
O2 C1 1.256(4) . ?
N3 C15 1.327(4) . ?
N3 C10 1.332(5) . ?
N3 Co02 2.142(3) 19_577 ?
N1 C15 1.319(5) . ?
N1 N4 1.368(5) . ?
N1 C6 1.431(5) . ?
C11 O3 1.261(3) 5_657 ?
C11 C12 1.512(6) . ?
C1 C2 1.492(5) . ?
C2 C4 1.364(6) . ?
C2 C3 1.383(5) . ?
C6 C5 1.376(6) . ?
C6 C7 1.379(6) . ?
C13 O4 1.253(4) 7_546 ?
C13 C14 1.524(7) . ?
C3 C7 1.372(5) . ?
N4 C10 1.331(5) . ?
C4 C5 1.390(6) . ?

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 Co01 O1 112.38(17) . 7_546 ?
O1 Co01 O3 91.81(10) . 7_546 ?
O1 Co01 O3 82.99(10) 7_546 7_546 ?
O1 Co01 O3 82.99(10) . . ?
O1 Co01 O3 91.81(10) 7_546 . ?
O3 Co01 O3 170.67(13) 7_546 . ?
O1 Co01 O4 94.03(11) . 7_546 ?
O1 Co01 O4 152.80(12) 7_546 7_546 ?
O3 Co01 O4 90.07(9) 7_546 7_546 ?
O3 Co01 O4 97.99(9) . 7_546 ?
O1 Co01 O4 152.80(12) . . ?
O1 Co01 O4 94.03(11) 7_546 . ?
O3 Co01 O4 97.99(9) 7_546 . ?
O3 Co01 O4 90.07(9) . . ?
O4 Co01 O4 60.83(14) 7_546 . ?
O1 Co01 C13 123.81(8) . . ?
O1 Co01 C13 123.81(8) 7_546 . ?
O3 Co01 C13 94.66(7) 7_546 . ?
O3 Co01 C13 94.67(7) . . ?
O4 Co01 C13 30.41(7) 7_546 . ?
O4 Co01 C13 30.41(7) . . ?
O2 Co02 O2 109.90(16) 6_566 . ?
O2 Co02 N3 91.31(12) 6_566 31_665 ?
O2 Co02 N3 85.19(11) . 31_665 ?
O2 Co02 N3 85.19(11) 6_566 28_657 ?
O2 Co02 N3 91.31(12) . 28_657 ?
N3 Co02 N3 173.91(17) 31_665 28_657 ?
O2 Co02 O3 150.68(10) 6_566 7_546 ?
O2 Co02 O3 97.25(9) . 7_546 ?
N3 Co02 O3 102.08(11) 31_665 7_546 ?
N3 Co02 O3 83.28(10) 28_657 7_546 ?
O2 Co02 O3 97.25(9) 6_566 4_564 ?
O2 Co02 O3 150.68(10) . 4_564 ?
N3 Co02 O3 83.28(10) 31_665 4_564 ?
N3 Co02 O3 102.08(11) 28_657 4_564 ?
O3 Co02 O3 59.33(12) 7_546 4_564 ?
C11 O3 Co01 138.3(2) . . ?
C11 O3 Co02 91.7(2) . 3_645 ?
Co01 O3 Co02 122.34(11) . 3_645 ?
C13 O4 Co01 89.1(2) . . ?
C1 O1 Co01 139.1(2) . . ?
C1 O2 Co02 131.9(2) . . ?
C15 N3 C10 103.0(3) . . ?
C15 N3 Co02 125.8(2) . 19_577 ?
C10 N3 Co02 130.5(3) . 19_577 ?
C15 N1 N4 110.1(3) . . ?
C15 N1 C6 128.6(3) . . ?
N4 N1 C6 121.2(3) . . ?
O3 C11 O3 117.3(4) . 5_657 ?
O3 C11 C12 121.4(2) . . ?
O3 C11 C12 121.3(2) 5_657 . ?
N1 C15 N3 110.3(3) . . ?
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 116.9(3) . . ?
O1 C1 C2 117.5(3) . . ?
C4 C2 C3 118.3(4) . . ?
C4 C2 C1 120.1(3) . . ?
C3 C2 C1 121.6(3) . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 N1 119.1(4) . . ?
C7 C6 N1 120.4(3) . . ?
O4 C13 O4 121.0(5) . 7_546 ?
O4 C13 C14 119.5(2) . . ?
O4 C13 C14 119.5(2) 7_546 . ?
O4 C13 Co01 60.5(2) . . ?
O4 C13 Co01 60.5(2) 7_546 . ?
C14 C13 Co01 180.0(3) . . ?
C7 C3 C2 121.7(4) . . ?
C10 N4 N1 101.2(3) . . ?
C3 C7 C6 119.0(4) . . ?
C2 C4 C5 121.4(4) . . ?
C6 C5 C4 119.1(4) . . ?
N4 C10 N3 115.4(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.32
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.648
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499477'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_squeezed            
;
PROBLEM: Short Inter D...A Contact  O3     ..  O3      ..       2.19 Ang.
RESPONSE: Response: These oxygens (O3 and O4) correspond to the two crystallographically unique acetate groups. The O...O distances are comparable to what is observed for typical acetate groups in other reported MOFs. We carefully examined the O-C-O and M-O-C bond angles and they all are very much in acceptable range and they match well with other acetate structures in the CCDC.  
;
_vrf_PLAT601_squeezed            
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .       3724 Ang3
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure with a Cu K-alpha fitted with micro-focus) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
_vrf_RINTA01_squeezed            
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Response: This problem is mainly due to the poor diffraction from the small needle shaped crystals. We have given it the best shot by using the largest crystal that could be obtained from several syntheses  and by using 80s/frame exposure on a Cu Kalpha with a micro-focus. We employed cold temperatures and tried all the possible absorption correction models available with the Bruker APEX-3 software. We do see that due to weak diffraction, there are significant amounts of missing reflections, however, the solution follows exactly the same space group (I41/acd) as in the other isostructural phases reported in this work. We have carried out careful NEWSYM and ADDSYM analysis using the PLATON program and found that there are no missing space group symmetries. Despite the poor refinement Rint, the structure solves and converges with satisfactory values and with acceptable thermals on all non-hydrogen atoms and no NPDs are present.
;
_vrf_PLAT020_squeezed            
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.196 Report
RESPONSE: Response: Please see the repsonse to the above comment, it applies to this too.
;
_vrf_PLAT241_squeezed            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C8 Check
RESPONSE: Response: The above alert was carefully looked at and from the chemical binding possibilities of the C and N present in the structure there is only one way to assign the C and N and we have done this and hence there is no chance for mislabelling or assigning of these C atoms. The poor Ueq's are truly as a result of weaker diffraction from these small needle shaped crystals.
;
_vrf_PLAT242_squeezed            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C13 Check
RESPONSE: Response: The above alert was carefully looked at and from the chemical binding possibilities of the C and N present in the structure there is only one way to assign the C and N and we have done this and hence there is no chance for mislabelling or assigning of these C atoms. The poor Ueq's are truly as a result of weaker diffraction from these small needle shaped crystals.
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Mnganese acetato 4-(1H-Imidazol-1-yl) benzoate' 
;
_chemical_name_common            
'Mnganese acetato 4-(1H-Imidazol-1-yl) benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Mn N2 O4'
_chemical_formula_sum            'C12 H10 Mn N2 O4'
_chemical_formula_weight         301.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   22.889(3)
_cell_length_b                   22.889(3)
_cell_length_c                   24.907(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13049(3)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3095
_cell_measurement_theta_min      3.86
_cell_measurement_theta_max      70.07

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4896
_exptl_absorpt_coefficient_mu    6.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan'  
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26033
_diffrn_reflns_av_R_equivalents  0.1959
_diffrn_reflns_av_sigmaI/netI    0.1346
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         70.07
_reflns_number_total             3095
_reflns_number_gt                1330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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. 
 
 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and many frames go without showing any diffraction
 spots. This is particularly true at high angles.
 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction,despite
 the data being collected with up to 80s/frame exposure with a Cu K-alpha
 fitted with micro-focus, the heights of these q-peaks associated with
 solvents were quite weak. Hence we adopted the squeeze routine and we have
 been able to obtain excellent results out of the squeeze routine. Final 
 refinements with acceptable wR2 and weighting parameters could be obtianed., SQUEEZE
;

_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)+(0.1283P)²+0.0000P] 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         3095
_refine_ls_number_parameters     175
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2792
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_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
Mn01 Mn 0.71952(6) 0.46952(6) 0.3750 0.0598(6) Uani 1 2 d S . .
Mn02 Mn 0.7500 0.56424(8) 0.5000 0.0594(6) Uani 1 2 d S . .
O3 O 0.7255(3) 0.4755(2) 0.4623(2) 0.0704(18) Uani 1 1 d . . .
O2 O 0.7427(3) 0.6144(3) 0.4291(3) 0.091(2) Uani 1 1 d . . .
O1 O 0.6982(3) 0.5591(3) 0.3686(3) 0.084(2) Uani 1 1 d . . .
O4 O 0.6920(3) 0.3754(3) 0.3666(3) 0.088(2) Uani 1 1 d . . .
N2 N 0.6770(3) 0.9035(3) 0.2386(3) 0.073(2) Uani 1 1 d . . .
N1 N 0.6734(3) 0.8121(3) 0.2627(3) 0.077(2) Uani 1 1 d . . .
C11 C 0.7500 0.4489(4) 0.5000 0.063(3) Uani 1 2 d SD . .
C1 C 0.7173(4) 0.6066(4) 0.3860(4) 0.074(3) Uani 1 1 d . . .
C2 C 0.7045(4) 0.6603(3) 0.3531(3) 0.062(2) Uani 1 1 d . . .
C10 C 0.6964(4) 0.8643(4) 0.2715(4) 0.073(3) Uani 1 1 d . . .
H10 H 0.7241 0.8721 0.2989 0.088 Uiso 1 1 calc R . .
C5 C 0.6844(4) 0.7596(4) 0.2920(4) 0.081(3) Uani 1 1 d . . .
C4 C 0.6678(5) 0.7071(4) 0.2740(4) 0.104(4) Uani 1 1 d . . .
H4 H 0.6490 0.7038 0.2402 0.124 Uiso 1 1 calc R . .
C12 C 0.7500 0.3819(5) 0.5000 0.089(4) Uani 1 2 d SD . .
H12A H 0.7707 0.3677 0.5319 0.133 Uiso 0.50 1 calc PR . .
H12B H 0.7697 0.3677 0.4676 0.133 Uiso 0.50 1 calc PR . .
H12C H 0.7096 0.3677 0.5005 0.133 Uiso 0.50 1 calc PR . .
C3 C 0.6780(4) 0.6579(4) 0.3043(4) 0.091(3) Uani 1 1 d . . .
H3 H 0.6660 0.6210 0.2907 0.109 Uiso 1 1 calc R . .
C14 C 0.5925(4) 0.3425(4) 0.3750 0.267(16) Uani 1 2 d SD . .
H14A H 0.6104 0.3044 0.3680 0.400 Uiso 0.50 1 calc PR . .
H14B H 0.5637 0.3511 0.3470 0.400 Uiso 0.50 1 calc PR . .
H14C H 0.5731 0.3417 0.4101 0.400 Uiso 0.50 1 calc PR . .
C7 C 0.7202(5) 0.7145(5) 0.3725(5) 0.127(5) Uani 1 1 d . . .
H7 H 0.7382 0.7180 0.4067 0.153 Uiso 1 1 calc R . .
C6 C 0.7096(6) 0.7636(4) 0.3420(4) 0.140(5) Uani 1 1 d . . .
H6 H 0.7199 0.8009 0.3558 0.168 Uiso 1 1 calc R . .
C8 C 0.6382(6) 0.8182(5) 0.2198(4) 0.166(7) Uani 1 1 d . . .
H8 H 0.6165 0.7883 0.2025 0.199 Uiso 1 1 calc R . .
C9 C 0.6399(6) 0.8752(4) 0.2062(4) 0.140(5) Uani 1 1 d . . .
H9 H 0.6181 0.8926 0.1780 0.167 Uiso 1 1 calc R . .
C13 C 0.6400(4) 0.3900(4) 0.3750 0.094(5) Uani 1 2 d SD . .

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
Mn01 0.0702(9) 0.0702(9) 0.0390(13) 0.0037(7) -0.0037(7) 0.0061(10)
Mn02 0.0641(13) 0.0597(12) 0.0545(14) 0.000 -0.0163(10) 0.000
O3 0.108(5) 0.067(4) 0.036(4) 0.000(3) -0.017(3) 0.007(3)
O2 0.111(5) 0.084(5) 0.078(5) 0.044(4) -0.029(4) -0.011(4)
O1 0.125(6) 0.053(4) 0.074(5) 0.011(3) -0.017(4) 0.003(4)
O4 0.101(5) 0.072(4) 0.090(5) -0.005(3) 0.016(4) 0.002(4)
N2 0.084(5) 0.060(5) 0.077(6) 0.009(4) -0.028(4) -0.003(4)
N1 0.106(6) 0.065(5) 0.059(6) 0.011(4) -0.030(4) -0.019(4)
C11 0.115(11) 0.047(7) 0.028(8) 0.000 0.024(7) 0.000
C1 0.082(7) 0.091(8) 0.049(7) 0.024(5) -0.002(5) 0.003(6)
C2 0.072(6) 0.047(5) 0.068(7) 0.013(4) -0.022(5) 0.018(4)
C10 0.086(7) 0.077(7) 0.058(7) 0.011(5) -0.039(5) -0.004(5)
C5 0.106(8) 0.069(7) 0.066(8) 0.035(5) -0.033(6) -0.013(5)
C4 0.170(11) 0.049(6) 0.092(8) 0.017(5) -0.065(7) -0.016(6)
C12 0.124(12) 0.087(11) 0.056(10) 0.000 -0.008(8) 0.000
C3 0.155(10) 0.049(6) 0.069(7) 0.001(5) -0.048(7) -0.016(6)
C14 0.223(18) 0.223(18) 0.35(3) -0.16(2) 0.16(2) -0.16(2)
C7 0.193(13) 0.080(8) 0.109(10) 0.019(7) -0.077(9) -0.030(8)
C6 0.252(15) 0.045(6) 0.122(11) 0.028(7) -0.074(10) -0.040(7)
C8 0.299(17) 0.085(8) 0.115(10) 0.044(7) -0.147(11) -0.085(10)
C9 0.240(15) 0.063(7) 0.115(10) 0.046(7) -0.098(10) -0.050(8)
C13 0.106(8) 0.106(8) 0.072(11) -0.015(7) 0.015(7) -0.010(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
Mn01 O1 2.113(6) 7_545 ?
Mn01 O1 2.113(6) . ?
Mn01 O3 2.183(5) 7_545 ?
Mn01 O3 2.183(5) . ?
Mn01 O4 2.256(6) . ?
Mn01 O4 2.256(6) 7_545 ?
Mn01 C13 2.574(14) . ?
Mn02 O2 2.112(6) 5_656 ?
Mn02 O2 2.112(6) . ?
Mn02 N2 2.236(7) 23_776 ?
Mn02 N2 2.236(7) 19_576 ?
Mn02 O3 2.307(6) 5_656 ?
Mn02 O3 2.307(6) . ?
Mn02 C11 2.640(10) . ?
O3 C11 1.251(7) . ?
O2 C1 1.236(10) . ?
O1 C1 1.251(11) . ?
O4 C13 1.253(8) . ?
N2 C10 1.294(9) . ?
N2 C9 1.338(10) . ?
N2 Mn02 2.236(7) 28_656 ?
N1 C10 1.323(10) . ?
N1 C8 1.344(10) . ?
N1 C5 1.430(9) . ?
C11 O3 1.251(7) 5_656 ?
C11 C12 1.533(9) . ?
C1 C2 1.505(11) . ?
C2 C3 1.359(10) . ?
C2 C7 1.379(11) . ?
C10 H10 0.9500 . ?
C5 C4 1.338(11) . ?
C5 C6 1.375(12) . ?
C4 C3 1.375(10) . ?
C4 H4 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3 0.9500 . ?
C14 C13 1.539(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C7 C6 1.377(12) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.348(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C13 O4 1.253(8) 7_545 ?

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 Mn01 O1 117.0(4) 7_545 . ?
O1 Mn01 O3 91.7(2) 7_545 7_545 ?
O1 Mn01 O3 83.0(2) . 7_545 ?
O1 Mn01 O3 83.0(2) 7_545 . ?
O1 Mn01 O3 91.7(2) . . ?
O3 Mn01 O3 169.8(3) 7_545 . ?
O1 Mn01 O4 93.3(2) 7_545 . ?
O1 Mn01 O4 148.8(3) . . ?
O3 Mn01 O4 89.2(2) 7_545 . ?
O3 Mn01 O4 99.8(2) . . ?
O1 Mn01 O4 148.8(3) 7_545 7_545 ?
O1 Mn01 O4 93.3(2) . 7_545 ?
O3 Mn01 O4 99.8(2) 7_545 7_545 ?
O3 Mn01 O4 89.2(2) . 7_545 ?
O4 Mn01 O4 58.3(3) . 7_545 ?
O1 Mn01 C13 121.50(19) 7_545 . ?
O1 Mn01 C13 121.50(19) . . ?
O3 Mn01 C13 95.09(16) 7_545 . ?
O3 Mn01 C13 95.09(16) . . ?
O4 Mn01 C13 29.15(17) . . ?
O4 Mn01 C13 29.15(17) 7_545 . ?
O2 Mn02 O2 114.2(4) 5_656 . ?
O2 Mn02 N2 88.9(3) 5_656 23_776 ?
O2 Mn02 N2 85.6(3) . 23_776 ?
O2 Mn02 N2 85.6(3) 5_656 19_576 ?
O2 Mn02 N2 88.9(3) . 19_576 ?
N2 Mn02 N2 169.7(4) 23_776 19_576 ?
O2 Mn02 O3 96.8(2) 5_656 5_656 ?
O2 Mn02 O3 146.9(2) . 5_656 ?
N2 Mn02 O3 83.7(2) 23_776 5_656 ?
N2 Mn02 O3 105.5(3) 19_576 5_656 ?
O2 Mn02 O3 146.9(2) 5_656 . ?
O2 Mn02 O3 96.8(2) . . ?
N2 Mn02 O3 105.5(3) 23_776 . ?
N2 Mn02 O3 83.7(2) 19_576 . ?
O3 Mn02 O3 56.6(3) 5_656 . ?
O2 Mn02 C11 122.92(19) 5_656 . ?
O2 Mn02 C11 122.92(19) . . ?
N2 Mn02 C11 95.1(2) 23_776 . ?
N2 Mn02 C11 95.1(2) 19_576 . ?
O3 Mn02 C11 28.29(13) 5_656 . ?
O3 Mn02 C11 28.29(13) . . ?
C11 O3 Mn01 138.2(5) . . ?
C11 O3 Mn02 90.8(5) . . ?
Mn01 O3 Mn02 118.4(2) . . ?
C1 O2 Mn02 133.3(6) . . ?
C1 O1 Mn01 137.5(7) . . ?
C13 O4 Mn01 89.6(7) . . ?
C10 N2 C9 105.3(7) . . ?
C10 N2 Mn02 125.0(6) . 28_656 ?
C9 N2 Mn02 127.7(6) . 28_656 ?
C10 N1 C8 106.1(8) . . ?
C10 N1 C5 127.1(8) . . ?
C8 N1 C5 126.8(8) . . ?
O3 C11 O3 121.9(10) . 5_656 ?
O3 C11 C12 119.1(5) . . ?
O3 C11 C12 119.1(5) 5_656 . ?
O3 C11 Mn02 60.9(5) . . ?
O3 C11 Mn02 60.9(5) 5_656 . ?
C12 C11 Mn02 180.000(1) . . ?
O2 C1 O1 126.3(9) . . ?
O2 C1 C2 116.6(9) . . ?
O1 C1 C2 117.0(9) . . ?
C3 C2 C7 117.8(8) . . ?
C3 C2 C1 122.7(9) . . ?
C7 C2 C1 119.5(9) . . ?
N2 C10 N1 112.6(8) . . ?
N2 C10 H10 123.7 . . ?
N1 C10 H10 123.7 . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 N1 122.3(8) . . ?
C6 C5 N1 118.7(9) . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C3 C4 122.1(8) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C7 C2 119.7(10) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C5 C6 C7 121.2(10) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
N1 C8 C9 106.4(9) . . ?
N1 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 109.6(9) . . ?
N2 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
O4 C13 O4 122.4(13) . 7_545 ?
O4 C13 C14 118.8(7) . . ?
O4 C13 C14 118.8(7) 7_545 . ?
O4 C13 Mn01 61.2(7) . . ?
O4 C13 Mn01 61.2(7) 7_545 . ?
C14 C13 Mn01 180.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        70.07
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.098
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1499478'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_squeezed            
;
PROBLEM: Short Inter D...A Contact  O2     ..  O2      ..       2.22 Ang.
RESPONSE: Response: These oxygens (O2 and O3) correspond to the acetate groups. The O...O distances are comparable to what is observed for typical acetate groups in other reported MOFs. We carefully examined the O-C-O and M-O-C bond angles and they all are very much in acceptable range and they match well with other acetate structures in the CCDC.  
;
_vrf_PLAT602_squeezed            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Response: The structure contains significant amounts of electron density in the framework voids and due to the weaker high angle diffraction (we collected data with up to 80s/frame exposure with a Cu K-alpha fitted with micro-focus) the heights of these q-peaks associated with solvents were quite weak. Hence we adopted the squeeze routine and we have been able to obtain excellent results out of the squeeze routine. About 7 to 8% lowering of R-factor is observed, with acceptable wR2 and weighting parameters.
;
# Added during the CSD deposition process: Tuesday 16 August 2016 08:41 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 'Magnesium acetato 4-(1H-Imidazol-1-yl) benzoate' 
;
_chemical_name_common            
'Magnesium acetato 4-(1H-Imidazol-1-yl) benzoate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Mg N2 O4'
_chemical_formula_sum            'C12 H10 Mg N2 O4'
_chemical_formula_weight         270.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/acd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-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'
'x, -y+1/2, z+1/2'
'-x+1/2, 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                   23.3323(7)
_cell_length_b                   23.3323(7)
_cell_length_c                   24.8140(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13508.6(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3085
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      68.31

_exptl_crystal_description       'Needle shaped'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4480
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   SADABS,2008

_exptl_special_details           
; 
 'multi-scan' 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25891
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.79
_diffrn_reflns_theta_max         68.31
_reflns_number_total             3085
_reflns_number_gt                2569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  ?

_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. 

 The crystals grow as thin needles and hence their diffraction from certain
 faces are quite weak and significant number of frames go without showing 
 any diffraction spots. This is particularly prominent at high angles.

 The structure contains significant amounts of electron density 
 in the framework voids and due to the weaker high angle diffraction (we 
 collected data with up to 80s/frame exposure with a Cu K-alpha fitted with
 micro-focus) the heights of these q-peaks associated with solvents were
 quite weak. Hence we adopted the squeeze routine and we have been able to
 obtain excellent results out of the squeeze routine. About 7 to 8%
 lowering of R-factor is observed, with acceptable wR2 and weighting
 parameters., SQUEEZE
;

_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)+(0.0722P)²+23.2868P] 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         3085
_refine_ls_number_parameters     175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
Mg1 Mg 0.76501(3) 0.48499(3) 0.1250 0.0156(3) Uani 1 2 d S . .
Mg2 Mg 0.7500 0.57369(4) 0.0000 0.0157(3) Uani 1 2 d S . .
N1 N 0.84260(8) 0.57608(8) -0.00999(7) 0.0225(4) Uani 1 1 d . . .
N2 N 0.93390(8) 0.57230(10) 0.01317(8) 0.0301(5) Uani 1 1 d . . .
C1 C 0.87985(9) 0.55496(10) 0.02421(9) 0.0237(5) Uani 1 1 d . . .
H1 H 0.8702 0.5309 0.0527 0.028 Uiso 1 1 calc R . .
C5 C 1.03702(11) 0.57337(14) 0.02557(10) 0.0405(7) Uani 1 1 d . . .
H5 H 1.0409 0.5916 -0.0075 0.049 Uiso 1 1 calc R . .
C4 C 0.98390(10) 0.55879(12) 0.04429(10) 0.0300(6) Uani 1 1 d . . .
C2 C 0.87440(11) 0.60841(13) -0.04526(11) 0.0415(7) Uani 1 1 d . . .
H2 H 0.8595 0.6286 -0.0744 0.050 Uiso 1 1 calc R . .
C6 C 0.97849(12) 0.53038(18) 0.09243(13) 0.0600(11) Uani 1 1 d . . .
H6 H 0.9425 0.5193 0.1047 0.072 Uiso 1 1 calc R . .
C3 C 0.93033(12) 0.60682(15) -0.03169(12) 0.0504(9) Uani 1 1 d . . .
H3 H 0.9604 0.6253 -0.0491 0.060 Uiso 1 1 calc R . .
C7 C 0.58059(10) 0.46614(11) 0.10517(9) 0.0250(5) Uani 1 1 d . . .
C10 C 0.63244(10) 0.47824(10) 0.13927(9) 0.0219(5) Uani 1 1 d . . .
C8 C 0.58505(11) 0.43918(13) 0.05617(10) 0.0381(7) Uani 1 1 d . . .
H8 H 0.6211 0.4291 0.0433 0.046 Uiso 1 1 calc R . .
C9 C 0.52684(12) 0.48183(16) 0.12282(12) 0.0538(10) Uani 1 1 d . . .
H9 H 0.5229 0.5009 0.1555 0.065 Uiso 1 1 calc R . .
O1 O 0.68048(7) 0.47001(8) 0.11833(6) 0.0300(4) Uani 1 1 d . . .
O3 O 0.76370(6) 0.49291(6) 0.04176(5) 0.0170(4) Uani 1 1 d . . .
O2 O 0.78691(8) 0.39596(7) 0.12728(6) 0.0310(4) Uani 1 1 d . . .
C13 C 0.7500 0.46464(13) 0.0000 0.0182(7) Uani 1 2 d S . .
C11 C 0.83923(12) 0.41077(12) 0.1250 0.0381(9) Uani 1 2 d S . .
C14 C 0.7500 0.40058(15) 0.0000 0.0361(9) Uani 1 2 d S . .
H14A H 0.7385 0.3869 -0.0348 0.054 Uiso 0.50 1 calc PR . .
H14B H 0.7237 0.3869 0.0268 0.054 Uiso 0.50 1 calc PR . .
H14C H 0.7878 0.3869 0.0080 0.054 Uiso 0.50 1 calc PR . .
C12 C 0.88453(18) 0.36547(18) 0.1250 0.096(2) Uani 1 2 d S . .
H12A H 0.9216 0.3832 0.1232 0.143 Uiso 0.50 1 calc PR . .
H12B H 0.8793 0.3409 0.0944 0.143 Uiso 0.50 1 calc PR . .
H12C H 0.8817 0.3433 0.1575 0.143 Uiso 0.50 1 calc PR . .
O4 O 0.62339(6) 0.49440(7) 0.18652(6) 0.0249(4) 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
Mg1 0.0209(3) 0.0209(3) 0.0052(5) -0.0013(3) -0.0013(3) -0.0024(4)
Mg2 0.0189(5) 0.0172(5) 0.0111(5) 0.000 -0.0065(4) 0.000
N1 0.0213(10) 0.0302(10) 0.0160(9) 0.0065(8) -0.0037(8) 0.0004(8)
N2 0.0191(10) 0.0498(13) 0.0213(11) 0.0187(10) -0.0066(8) -0.0054(9)
C1 0.0209(11) 0.0334(13) 0.0168(11) 0.0084(10) -0.0049(9) -0.0005(9)
C5 0.0237(13) 0.077(2) 0.0204(13) 0.0223(14) -0.0066(11) -0.0041(13)
C4 0.0205(12) 0.0461(15) 0.0233(13) 0.0113(11) -0.0085(10) -0.0027(10)
C2 0.0269(13) 0.0640(19) 0.0334(15) 0.0327(14) -0.0095(12) -0.0080(12)
C6 0.0216(14) 0.115(3) 0.0434(18) 0.050(2) -0.0106(13) -0.0133(16)
C3 0.0273(14) 0.085(2) 0.0393(17) 0.0416(17) -0.0108(13) -0.0149(14)
C7 0.0215(12) 0.0358(13) 0.0178(11) -0.0041(10) -0.0066(10) -0.0016(10)
C10 0.0232(12) 0.0233(11) 0.0192(12) -0.0005(10) -0.0087(10) -0.0013(9)
C8 0.0163(12) 0.077(2) 0.0214(13) -0.0133(13) -0.0019(10) 0.0010(12)
C9 0.0281(15) 0.096(3) 0.0370(16) -0.0446(17) -0.0110(13) 0.0110(15)
O1 0.0190(9) 0.0546(11) 0.0164(8) -0.0016(8) -0.0039(7) -0.0069(7)
O3 0.0244(8) 0.0212(8) 0.0054(7) -0.0008(6) -0.0018(6) -0.0009(6)
O2 0.0508(12) 0.0269(9) 0.0154(8) 0.0006(7) 0.0090(8) 0.0021(8)
C13 0.0232(16) 0.0247(16) 0.0068(14) 0.000 -0.0016(12) 0.000
C11 0.0450(14) 0.0450(14) 0.0242(19) 0.0099(13) 0.0099(13) 0.0080(19)
C14 0.068(3) 0.0253(18) 0.0150(17) 0.000 -0.0078(18) 0.000
C12 0.079(3) 0.079(3) 0.129(6) 0.035(3) 0.035(3) 0.014(3)
O4 0.0228(8) 0.0306(9) 0.0215(9) -0.0126(7) -0.0078(7) 0.0032(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
Mg1 O1 2.0098(16) . ?
Mg1 O1 2.0098(16) 8_665 ?
Mg1 O3 2.0741(13) . ?
Mg1 O3 2.0741(13) 8_665 ?
Mg1 O2 2.1399(19) 8_665 ?
Mg1 O2 2.1399(18) . ?
Mg2 O4 2.0057(16) 8_665 ?
Mg2 O4 2.0057(16) 4_564 ?
Mg2 O3 2.1743(17) 5_655 ?
Mg2 O3 2.1743(17) . ?
Mg2 N1 2.1754(18) . ?
Mg2 N1 2.1755(18) 5_655 ?
N1 C1 1.311(3) . ?
N1 C2 1.373(3) . ?
N2 C1 1.352(3) . ?
N2 C3 1.377(3) . ?
N2 C4 1.434(3) . ?
C5 C4 1.366(3) . ?
C5 C8 1.385(3) 21_665 ?
C4 C6 1.372(4) . ?
C2 C3 1.348(4) . ?
C6 C9 1.387(4) 21_665 ?
C7 C8 1.373(3) . ?
C7 C9 1.378(4) . ?
C7 C10 1.503(3) . ?
C10 O4 1.250(3) . ?
C10 O1 1.250(3) . ?
C8 C5 1.385(3) 21_565 ?
C9 C6 1.387(4) 21_565 ?
O3 C13 1.269(2) . ?
O2 C11 1.270(3) . ?
C13 O3 1.269(2) 5_655 ?
C13 C14 1.495(5) . ?
C11 O2 1.270(3) 8_665 ?
C11 C12 1.495(7) . ?
O4 Mg2 2.0057(16) 3_645 ?

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 Mg1 O1 110.38(12) . 8_665 ?
O1 Mg1 O3 85.36(6) . . ?
O1 Mg1 O3 89.84(6) 8_665 . ?
O1 Mg1 O3 89.84(6) . 8_665 ?
O1 Mg1 O3 85.35(6) 8_665 8_665 ?
O3 Mg1 O3 171.58(10) . 8_665 ?
O1 Mg1 O2 155.35(8) . 8_665 ?
O1 Mg1 O2 93.88(7) 8_665 8_665 ?
O3 Mg1 O2 90.53(6) . 8_665 ?
O3 Mg1 O2 96.68(6) 8_665 8_665 ?
O1 Mg1 O2 93.88(7) . . ?
O1 Mg1 O2 155.35(8) 8_665 . ?
O3 Mg1 O2 96.68(6) . . ?
O3 Mg1 O2 90.53(6) 8_665 . ?
O2 Mg1 O2 62.43(10) 8_665 . ?
O4 Mg2 O4 104.00(10) 8_665 4_564 ?
O4 Mg2 O3 156.55(7) 8_665 5_655 ?
O4 Mg2 O3 98.62(6) 4_564 5_655 ?
O4 Mg2 O3 98.62(6) 8_665 . ?
O4 Mg2 O3 156.55(7) 4_564 . ?
O3 Mg2 O3 59.83(8) 5_655 . ?
O4 Mg2 N1 90.52(7) 8_665 . ?
O4 Mg2 N1 87.67(7) 4_564 . ?
O3 Mg2 N1 96.54(7) 5_655 . ?
O3 Mg2 N1 86.02(6) . . ?
O4 Mg2 N1 87.67(7) 8_665 5_655 ?
O4 Mg2 N1 90.52(7) 4_564 5_655 ?
O3 Mg2 N1 86.02(6) 5_655 5_655 ?
O3 Mg2 N1 96.54(7) . 5_655 ?
N1 Mg2 N1 177.06(11) . 5_655 ?
C1 N1 C2 105.12(19) . . ?
C1 N1 Mg2 125.10(15) . . ?
C2 N1 Mg2 128.57(15) . . ?
C1 N2 C3 106.40(19) . . ?
C1 N2 C4 125.72(19) . . ?
C3 N2 C4 127.8(2) . . ?
N1 C1 N2 112.0(2) . . ?
C4 C5 C8 119.7(2) . 21_665 ?
C5 C4 C6 120.0(2) . . ?
C5 C4 N2 120.0(2) . . ?
C6 C4 N2 120.0(2) . . ?
C3 C2 N1 110.4(2) . . ?
C4 C6 C9 119.9(3) . 21_665 ?
C2 C3 N2 106.1(2) . . ?
C8 C7 C9 118.2(2) . . ?
C8 C7 C10 121.6(2) . . ?
C9 C7 C10 120.2(2) . . ?
O4 C10 O1 126.0(2) . . ?
O4 C10 C7 116.7(2) . . ?
O1 C10 C7 117.3(2) . . ?
C7 C8 C5 121.4(2) . 21_565 ?
C7 C9 C6 120.9(2) . 21_565 ?
C10 O1 Mg1 144.96(15) . . ?
C13 O3 Mg1 140.39(15) . . ?
C13 O3 Mg2 91.40(14) . . ?
Mg1 O3 Mg2 123.64(7) . . ?
C11 O2 Mg1 87.96(18) . . ?
O3 C13 O3 117.4(3) 5_655 . ?
O3 C13 C14 121.32(14) 5_655 . ?
O3 C13 C14 121.32(14) . . ?
O2 C11 O2 121.7(3) 8_665 . ?
O2 C11 C12 119.17(17) 8_665 . ?
O2 C11 C12 119.17(17) . . ?
C10 O4 Mg2 130.73(15) . 3_645 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.31
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.057
