# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1430630'
_audit_update_record             
;
2015-10-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H17 Co N O8'
_chemical_formula_sum            'C11 H17 Co N O8'
_chemical_formula_weight         350.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8758(7)
_cell_length_b                   9.1877(10)
_cell_length_c                   11.3427(8)
_cell_angle_alpha                112.883(8)
_cell_angle_beta                 91.057(7)
_cell_angle_gamma                105.877(9)
_cell_volume                     720.07(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1560
_cell_measurement_theta_min      3.6990
_cell_measurement_theta_max      26.6560

_exptl_crystal_description       prism
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             362
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_min  0.96340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4242
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2664
_reflns_number_gt                1994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.0344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2664
_refine_ls_number_parameters     217
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 0.0000 0.5000 0.01664(18) Uani 1 2 d S . P . .
Co2 Co 0.5000 0.0000 0.5000 0.01698(19) Uani 1 2 d S . P . .
N1 N 0.9457(4) 0.2366(4) 0.2549(3) 0.0337(8) Uani 1 1 d . . . . .
O1W O 0.7160(3) -0.1108(3) 0.4771(2) 0.0187(5) Uani 1 1 d D . . . .
H1W1 H 0.681(4) -0.159(4) 0.529(2) 0.028 Uiso 1 1 d D U . . .
H2W1 H 0.711(4) -0.187(3) 0.3988(18) 0.028 Uiso 1 1 d D U . . .
O2W O 0.6803(3) 0.2351(3) 0.5720(3) 0.0309(7) Uani 1 1 d D . . . .
H2W2 H 0.654(4) 0.326(3) 0.597(4) 0.046 Uiso 1 1 d D U . . .
H1W2 H 0.785(3) 0.242(4) 0.595(4) 0.046 Uiso 1 1 d D U . . .
O1 O 0.9819(3) 0.1799(3) 0.6779(2) 0.0268(6) Uani 1 1 d . . . . .
O2 O 1.2671(3) 0.3238(3) 0.7539(2) 0.0362(7) Uani 1 1 d . . . . .
O3 O 0.5003(3) -0.0139(3) 0.3156(2) 0.0283(6) Uani 1 1 d . . . . .
O4 O 0.3851(3) 0.1869(3) 0.3275(2) 0.0306(6) Uani 1 1 d . . . . .
O5 O 0.9633(3) 0.1558(3) 0.4181(2) 0.0323(7) Uani 1 1 d . . . . .
C1 C 1.1054(5) 0.2936(4) 0.7641(3) 0.0200(8) Uani 1 1 d . . . . .
C2 C 1.0501(4) 0.3977(4) 0.8864(3) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.8710(5) 0.3769(4) 0.9015(3) 0.0229(8) Uani 1 1 d . . . . .
H3 H 0.7835 0.2946 0.8353 0.027 Uiso 1 1 calc R U . . .
C4 C 1.1787(5) 0.5241(4) 0.9873(3) 0.0222(8) Uani 1 1 d . . . . .
H4 H 1.2991 0.5412 0.9791 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4524(4) 0.0745(5) 0.2692(3) 0.0209(8) Uani 1 1 d . . . . .
C6 C 0.4776(4) 0.0378(4) 0.1296(3) 0.0204(8) Uani 1 1 d . . . . .
C7 C 0.4311(5) 0.1273(5) 0.0671(3) 0.0260(9) Uani 1 1 d . . . . .
H7 H 0.3846 0.2130 0.1117 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5470(5) -0.0903(5) 0.0614(3) 0.0247(9) Uani 1 1 d . . . . .
H8 H 0.5787 -0.1514 0.1021 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9802(5) 0.1389(5) 0.3050(4) 0.0321(10) Uani 1 1 d . . . . .
H9 H 1.0197 0.0516 0.2527 0.039 Uiso 1 1 calc R U . . .
C10 C 0.9797(6) 0.2155(6) 0.1251(4) 0.0491(13) Uani 1 1 d . . . . .
H10A H 1.0202 0.1201 0.0861 0.074 Uiso 1 1 calc R U . . .
H10B H 1.0696 0.3123 0.1285 0.074 Uiso 1 1 calc R U . . .
H10C H 0.8719 0.2000 0.0746 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8790(6) 0.3721(5) 0.3273(4) 0.0465(12) Uani 1 1 d . . . . .
H11A H 0.9742 0.4747 0.3562 0.070 Uiso 1 1 calc R U . . .
H11B H 0.8324 0.3569 0.4007 0.070 Uiso 1 1 calc R U . . .
H11C H 0.7860 0.3750 0.2731 0.070 Uiso 1 1 calc R U . . .
O3WA O 0.5878(7) 0.5108(5) 0.6981(7) 0.0598(18) Uani 0.879(15) 1 d D . P . .
O3WB O 0.532(5) 0.475(4) 0.622(4) 0.0598(18) Uani 0.121(15) 1 d D . P . .
H2W3 H 0.603(5) 0.577(5) 0.651(4) 0.090 Uiso 1 1 d D U . . .
H1W3 H 0.472(3) 0.465(6) 0.691(4) 0.090 Uiso 1 1 d D U . . .


_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
Co1 O5 2.061(2) . ?
Co1 O5 2.061(2) 2_756 ?
Co1 O1 2.090(2) 2_756 ?
Co1 O1 2.090(2) . ?
Co1 O1W 2.153(2) . ?
Co1 O1W 2.153(2) 2_756 ?
Co2 O3 2.046(2) 2_656 ?
Co2 O3 2.046(2) . ?
Co2 O2W 2.063(2) 2_656 ?
Co2 O2W 2.063(2) . ?
Co2 O1W 2.180(2) 2_656 ?
Co2 O1W 2.180(2) . ?
N1 C9 1.314(5) . ?
N1 C11 1.442(5) . ?
N1 C10 1.449(5) . ?
O1 C1 1.268(4) . ?
O2 C1 1.244(4) . ?
O3 C5 1.253(4) . ?
O4 C5 1.252(4) . ?
O5 C9 1.245(4) . ?
C1 C2 1.499(5) . ?
C2 C3 1.394(5) . ?
C2 C4 1.402(4) . ?
C3 C4 1.375(5) 2_767 ?
C4 C3 1.375(5) 2_767 ?
C5 C6 1.515(4) . ?
C6 C7 1.386(5) . ?
C6 C8 1.394(5) . ?
C7 C8 1.387(4) 2_655 ?
C8 C7 1.387(4) 2_655 ?
O3WA O3WB 0.85(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O5 180.00(13) . 2_756 ?
O5 Co1 O1 92.68(10) . 2_756 ?
O5 Co1 O1 87.32(10) 2_756 2_756 ?
O5 Co1 O1 87.33(10) . . ?
O5 Co1 O1 92.67(10) 2_756 . ?
O1 Co1 O1 180.00(12) 2_756 . ?
O5 Co1 O1W 90.45(9) . . ?
O5 Co1 O1W 89.54(9) 2_756 . ?
O1 Co1 O1W 91.67(9) 2_756 . ?
O1 Co1 O1W 88.33(9) . . ?
O5 Co1 O1W 89.54(9) . 2_756 ?
O5 Co1 O1W 90.46(9) 2_756 2_756 ?
O1 Co1 O1W 88.33(9) 2_756 2_756 ?
O1 Co1 O1W 91.67(9) . 2_756 ?
O1W Co1 O1W 180.00(14) . 2_756 ?
O3 Co2 O3 180.00(14) 2_656 . ?
O3 Co2 O2W 91.10(11) 2_656 2_656 ?
O3 Co2 O2W 88.90(11) . 2_656 ?
O3 Co2 O2W 88.90(11) 2_656 . ?
O3 Co2 O2W 91.10(11) . . ?
O2W Co2 O2W 180.0 2_656 . ?
O3 Co2 O1W 90.47(9) 2_656 2_656 ?
O3 Co2 O1W 89.53(9) . 2_656 ?
O2W Co2 O1W 91.05(10) 2_656 2_656 ?
O2W Co2 O1W 88.95(10) . 2_656 ?
O3 Co2 O1W 89.53(9) 2_656 . ?
O3 Co2 O1W 90.47(9) . . ?
O2W Co2 O1W 88.95(10) 2_656 . ?
O2W Co2 O1W 91.05(10) . . ?
O1W Co2 O1W 180.0 2_656 . ?
C9 N1 C11 122.0(3) . . ?
C9 N1 C10 120.8(4) . . ?
C11 N1 C10 117.1(3) . . ?
Co1 O1W Co2 130.67(11) . . ?
C1 O1 Co1 129.3(2) . . ?
C5 O3 Co2 128.6(2) . . ?
C9 O5 Co1 126.3(3) . . ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 116.8(3) . . ?
C3 C2 C4 118.0(3) . . ?
C3 C2 C1 121.5(3) . . ?
C4 C2 C1 120.4(3) . . ?
C4 C3 C2 121.2(3) 2_767 . ?
C3 C4 C2 120.8(3) 2_767 . ?
O3 C5 O4 125.8(3) . . ?
O3 C5 C6 115.9(3) . . ?
O4 C5 C6 118.3(3) . . ?
C7 C6 C8 118.9(3) . . ?
C7 C6 C5 121.6(3) . . ?
C8 C6 C5 119.4(3) . . ?
C6 C7 C8 120.7(4) . 2_655 ?
C7 C8 C6 120.3(3) 2_655 . ?
O5 C9 N1 124.1(4) . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_MOF_71_thermal_stress
_database_code_depnum_ccdc_archive 'CCDC 1430631'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11 Co N O5'
_chemical_formula_weight         296.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.228(5)
_cell_length_b                   7.240(4)
_cell_length_c                   8.874(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1235.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    135
_cell_measurement_theta_min      3.6160
_cell_measurement_theta_max      16.0340

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_min  0.46325
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1626
_diffrn_reflns_av_unetI/netI     0.2214
_diffrn_reflns_av_R_equivalents  0.1818
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.632
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_full        24.964
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             607
_reflns_number_gt                273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    PLATON
_computing_publication_material  ?
_refine_special_details          
;
Experimental data were obtained from the crystal subjected to the 
thermal stress. H-atoms in the disordered dmf molecule 
were not localised
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1408P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         607
_refine_ls_number_parameters     61
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2033
_refine_ls_R_factor_gt           0.1264
_refine_ls_wR_factor_ref         0.3300
_refine_ls_wR_factor_gt          0.2807
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.989
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.5000 0.0437(13) Uani 1 4 d S T P . .
O1 O 0.0783(4) -0.0970(13) 0.3637(11) 0.070(3) Uani 1 1 d . . . . .
O2 O 0.0000 0.2500 0.3624(17) 0.039(4) Uani 1 4 d S T P . .
C1 C 0.1051(9) -0.2500 0.345(2) 0.048(5) Uani 1 2 d S T P . .
C2 C 0.1811(9) -0.2500 0.296(2) 0.063(6) Uani 1 2 d S T P . .
C3 C 0.2149(7) -0.417(2) 0.275(2) 0.092(6) Uani 1 1 d . . . . .
H3 H 0.1919 -0.5273 0.2930 0.111 Uiso 1 1 calc R U . . .
N1 N 0.0000 0.2500 0.108(3) 0.087(9) Uani 1 4 d DS T P . .
C4 C -0.027(2) 0.2500 0.237(4) 0.050(10) Uani 0.5 2 d S T P . .
C5 C 0.0791(10) 0.2500 0.105(6) 0.11(2) Uani 0.5 2 d DS T P . .
C6 C -0.029(4) 0.2500 -0.042(5) 0.14(3) Uani 0.5 2 d S TU P . .


_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
Co1 O1 2.054(8) . ?
Co1 O1 2.055(8) 11 ?
Co1 O1 2.055(8) 3_556 ?
Co1 O1 2.055(8) 9_556 ?
Co1 O2 2.183(8) . ?
Co1 O2 2.183(8) 9_556 ?
O1 C1 1.234(11) . ?
O2 C4 1.23(4) 2 ?
O2 C4 1.23(4) . ?
O2 Co1 2.183(8) 2 ?
C1 O1 1.234(11) 12 ?
C1 C2 1.52(2) . ?
C2 C3 1.383(16) 12 ?
C2 C3 1.383(16) . ?
C3 C3 1.42(3) 8_545 ?
N1 C4 1.25(4) 2 ?
N1 C4 1.25(4) . ?
N1 C6 1.45(5) . ?
N1 C6 1.45(5) 2 ?
N1 C5 1.52(2) 2 ?
N1 C5 1.52(2) . ?
C4 C4 1.04(8) 2 ?
C4 C5 1.54(5) 2 ?
C5 C4 1.54(5) 2 ?
C5 C6 1.63(7) 2 ?
C6 C6 1.11(15) 2 ?
C6 C5 1.63(7) 2 ?

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 Co1 O1 94.2(5) . 11 ?
O1 Co1 O1 85.8(5) . 3_556 ?
O1 Co1 O1 180.0(5) 11 3_556 ?
O1 Co1 O1 180.0(3) . 9_556 ?
O1 Co1 O1 85.8(5) 11 9_556 ?
O1 Co1 O1 94.2(5) 3_556 9_556 ?
O1 Co1 O2 87.4(3) . . ?
O1 Co1 O2 87.4(3) 11 . ?
O1 Co1 O2 92.6(3) 3_556 . ?
O1 Co1 O2 92.6(3) 9_556 . ?
O1 Co1 O2 92.6(3) . 9_556 ?
O1 Co1 O2 92.6(3) 11 9_556 ?
O1 Co1 O2 87.4(3) 3_556 9_556 ?
O1 Co1 O2 87.4(3) 9_556 9_556 ?
O2 Co1 O2 180.0 . 9_556 ?
C1 O1 Co1 133.9(10) . . ?
C4 O2 C4 50(3) 2 . ?
C4 O2 Co1 120.5(5) 2 2 ?
C4 O2 Co1 120.5(5) . 2 ?
C4 O2 Co1 120.5(5) 2 . ?
C4 O2 Co1 120.5(5) . . ?
Co1 O2 Co1 112.0(6) 2 . ?
O1 C1 O1 127.8(17) 12 . ?
O1 C1 C2 116.1(9) 12 . ?
O1 C1 C2 116.1(9) . . ?
C3 C2 C3 121.4(18) 12 . ?
C3 C2 C1 119.3(9) 12 . ?
C3 C2 C1 119.3(9) . . ?
C2 C3 C3 119.3(9) . 8_545 ?
C4 N1 C4 49(4) 2 . ?
C4 N1 C6 178(4) 2 . ?
C4 N1 C6 133(4) . . ?
C4 N1 C6 133(4) 2 2 ?
C4 N1 C6 178(4) . 2 ?
C6 N1 C6 45(6) . 2 ?
C4 N1 C5 116(4) 2 2 ?
C4 N1 C5 67(3) . 2 ?
C6 N1 C5 66(4) . 2 ?
C6 N1 C5 112(4) 2 2 ?
C4 N1 C5 67(3) 2 . ?
C4 N1 C5 116(4) . . ?
C6 N1 C5 112(4) . . ?
C6 N1 C5 66(4) 2 . ?
C5 N1 C5 178(5) 2 . ?
C4 C4 N1 66(2) 2 . ?
C4 C4 O2 65.0(17) 2 . ?
N1 C4 O2 131(3) . . ?
C4 C4 C5 130.6(18) 2 2 ?
N1 C4 C5 65.1(19) . 2 ?
O2 C4 C5 164(3) . 2 ?
C4 C5 C6 103(3) 2 2 ?
C4 C5 N1 48.3(19) 2 . ?
C6 C5 N1 55(3) 2 . ?
C6 C6 N1 67(3) 2 . ?
C6 C6 C5 126(2) 2 2 ?
N1 C6 C5 58.9(19) . 2 ?

_refine_diff_density_max         1.989
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.208

