# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_CoMOF
_database_code_depnum_ccdc_archive 'CCDC 1902269'
loop_
_audit_author_name
_audit_author_address
'xinxin xu'
;Department of Chemistry
China
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Co N4 O5 S'
_chemical_formula_weight         457.32

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   10.1615(3)
_cell_length_b                   16.8699(5)
_cell_length_c                   11.3481(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.731(4)
_cell_angle_gamma                90.00
_cell_volume                     1807.08(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6995
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_T_max  0.030
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6995
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3181
_reflns_number_gt                2801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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. 
;

_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)+(0.1300P)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         3181
_refine_ls_number_parameters     268
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003

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
Co1 Co 1.63966(4) -0.00328(2) 0.75173(4) 0.0202(2) Uani 1 1 d . . .
S1 S 1.10783(9) -0.02060(6) 0.73286(8) 0.0285(3) Uani 1 1 d . . .
O1 O 1.4243(3) -0.00183(13) 0.8233(3) 0.0405(7) Uani 1 1 d . . .
N3 N 1.7014(3) 0.09575(16) 0.8635(2) 0.0286(7) Uani 1 1 d . . .
C4 C 1.0045(3) -0.1059(2) 0.5326(3) 0.0279(7) Uani 1 1 d . . .
H4A H 0.9417 -0.1343 0.4648 0.034 Uiso 1 1 calc R . .
O5 O 1.5589(2) 0.08470(16) 0.5904(2) 0.0363(6) Uani 1 1 d D . .
C18 C 1.6870(4) 0.11306(19) 0.9715(3) 0.0261(7) Uani 1 1 d . . .
H18A H 1.6483 0.0792 1.0148 0.031 Uiso 1 1 calc R . .
O2 O 1.4475(2) -0.05577(15) 0.6546(2) 0.0383(6) Uani 1 1 d . . .
N4 N 1.7362(3) 0.18671(16) 1.0106(3) 0.0310(7) Uani 1 1 d . . .
C15 C 1.6265(3) 0.2472(2) 1.2649(3) 0.0308(8) Uani 1 1 d . . .
H15A H 1.5505 0.2388 1.2903 0.037 Uiso 1 1 calc R . .
C5 C 0.9657(3) -0.06563(19) 0.6185(3) 0.0251(7) Uani 1 1 d . . .
C14 C 1.6290(3) 0.21163(19) 1.1579(3) 0.0271(7) Uani 1 1 d . . .
H14A H 1.5554 0.1784 1.1104 0.033 Uiso 1 1 calc R . .
C13 C 1.7370(4) 0.22490(18) 1.1227(3) 0.0283(8) Uani 1 1 d . . .
C2 C 1.2210(3) -0.05604(18) 0.6642(3) 0.0254(7) Uani 1 1 d . . .
C1 C 1.3735(3) -0.0362(2) 0.7191(3) 0.0297(8) Uani 1 1 d . . .
C3 C 1.1493(3) -0.09953(18) 0.5581(3) 0.0267(7) Uani 1 1 d . . .
H3A H 1.1929 -0.1227 0.5076 0.032 Uiso 1 1 calc R . .
C12 C 1.8482(4) 0.2746(2) 1.1883(3) 0.0380(9) Uani 1 1 d . . .
H12A H 1.9223 0.2835 1.1605 0.046 Uiso 1 1 calc R . .
C17 C 1.7641(5) 0.1611(2) 0.8343(4) 0.0513(12) Uani 1 1 d . . .
H17A H 1.7876 0.1659 0.7629 0.062 Uiso 1 1 calc R . .
C16 C 1.7863(5) 0.2169(2) 0.9237(4) 0.0501(11) Uani 1 1 d . . .
H16A H 1.8276 0.2664 0.9260 0.060 Uiso 1 1 calc R . .
C6 C 0.8203(3) -0.0567(2) 0.6186(3) 0.0294(8) Uani 1 1 d . . .
O3 O 0.8071(3) -0.00931(15) 0.6994(3) 0.0381(7) Uani 1 1 d . . .
O4 O 0.7243(3) -0.09663(15) 0.5414(3) 0.0475(7) Uani 1 1 d . . .
C11 C 1.8455(4) 0.3104(2) 1.2961(3) 0.0397(9) Uani 1 1 d . . .
H11A H 1.9174 0.3448 1.3426 0.048 Uiso 1 1 calc R . .
C10 C 1.7346(3) 0.2944(2) 1.3338(3) 0.0286(7) Uani 1 1 d . . .
N2 N 1.7325(3) 0.32749(17) 1.4486(3) 0.0339(7) Uani 1 1 d . . .
C9 C 1.7996(4) 0.3924(2) 1.5092(3) 0.0314(8) Uani 1 1 d . . .
H9A H 1.8552 0.4244 1.4796 0.038 Uiso 1 1 calc R . .
C8 C 1.6729(5) 0.2932(3) 1.5282(5) 0.0675(15) Uani 1 1 d . . .
H8A H 1.6223 0.2459 1.5154 0.081 Uiso 1 1 calc R . .
N1 N 1.7788(3) 0.40607(17) 1.6145(3) 0.0308(7) Uani 1 1 d . . .
C7 C 1.7037(5) 0.3424(3) 1.6279(4) 0.0633(14) Uani 1 1 d . . .
H7A H 1.6770 0.3341 1.6970 0.076 Uiso 1 1 calc R . .
H1 H 1.576(4) 0.073(3) 0.525(2) 0.076 Uiso 1 1 d D . .
H2 H 1.4700(13) 0.090(3) 0.567(3) 0.076 Uiso 1 1 d D . .


_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 O3 2.001(3) 1_655 ?
Co1 N3 2.050(3) . ?
Co1 O2 2.054(2) . ?
Co1 N1 2.097(3) 2_847 ?
Co1 O5 2.262(2) . ?
S1 C2 1.718(3) . ?
S1 C5 1.721(3) . ?
O1 C1 1.245(4) . ?
N3 C18 1.320(4) . ?
N3 C17 1.373(4) . ?
C4 C5 1.361(5) . ?
C4 C3 1.395(4) . ?
C18 N4 1.351(4) . ?
O2 C1 1.271(4) . ?
N4 C16 1.365(4) . ?
N4 C13 1.423(4) . ?
C15 C10 1.348(5) . ?
C15 C14 1.362(4) . ?
C5 C6 1.485(4) . ?
C14 C13 1.320(4) . ?
C13 C12 1.383(5) . ?
C2 C3 1.367(4) . ?
C2 C1 1.478(4) . ?
C12 C11 1.374(5) . ?
C17 C16 1.340(5) . ?
C6 O4 1.241(4) . ?
C6 O3 1.260(4) . ?
O3 Co1 2.001(3) 1_455 ?
C11 C10 1.372(5) . ?
C10 N2 1.424(4) . ?
N2 C9 1.337(4) . ?
N2 C8 1.387(5) . ?
C9 N1 1.309(4) . ?
C8 C7 1.344(6) . ?
N1 C7 1.358(5) . ?
N1 Co1 2.097(3) 2_857 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N3 97.21(11) 1_655 . ?
O3 Co1 O2 124.26(11) 1_655 . ?
N3 Co1 O2 134.08(10) . . ?
O3 Co1 N1 91.49(11) 1_655 2_847 ?
N3 Co1 N1 101.42(12) . 2_847 ?
O2 Co1 N1 96.68(11) . 2_847 ?
O3 Co1 O5 83.51(10) 1_655 . ?
N3 Co1 O5 84.38(10) . . ?
O2 Co1 O5 81.99(9) . . ?
N1 Co1 O5 172.81(10) 2_847 . ?
C2 S1 C5 91.17(15) . . ?
C18 N3 C17 105.5(3) . . ?
C18 N3 Co1 129.8(2) . . ?
C17 N3 Co1 124.6(2) . . ?
C5 C4 C3 112.1(3) . . ?
N3 C18 N4 110.7(3) . . ?
C1 O2 Co1 103.1(2) . . ?
C16 N4 C18 107.3(3) . . ?
C16 N4 C13 126.6(3) . . ?
C18 N4 C13 126.1(3) . . ?
C10 C15 C14 119.8(3) . . ?
C4 C5 C6 127.1(3) . . ?
C4 C5 S1 112.1(2) . . ?
C6 C5 S1 120.8(2) . . ?
C13 C14 C15 119.2(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 N4 117.6(3) . . ?
C12 C13 N4 119.3(3) . . ?
C3 C2 C1 128.8(3) . . ?
C3 C2 S1 111.0(2) . . ?
C1 C2 S1 120.2(2) . . ?
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 120.5(3) . . ?
O2 C1 C2 116.7(3) . . ?
C2 C3 C4 113.7(3) . . ?
C11 C12 C13 117.6(3) . . ?
C16 C17 N3 110.2(3) . . ?
C17 C16 N4 106.3(3) . . ?
O4 C6 O3 126.2(3) . . ?
O4 C6 C5 117.8(3) . . ?
O3 C6 C5 116.0(3) . . ?
C6 O3 Co1 125.4(2) . 1_455 ?
C10 C11 C12 118.8(3) . . ?
C15 C10 C11 121.4(3) . . ?
C15 C10 N2 118.5(3) . . ?
C11 C10 N2 120.1(3) . . ?
C9 N2 C8 105.6(3) . . ?
C9 N2 C10 127.8(3) . . ?
C8 N2 C10 126.2(3) . . ?
N1 C9 N2 113.0(3) . . ?
C7 C8 N2 105.6(4) . . ?
C9 N1 C7 104.5(3) . . ?
C9 N1 Co1 129.5(2) . 2_857 ?
C7 N1 Co1 125.7(2) . 2_857 ?
C8 C7 N1 111.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.076
