# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2402755'
loop_
_audit_author_name
_audit_author_address
'Prof. Shaikh M. Mobin'
;IIT Indore
India
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Co MOF'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H5 Co0.50 N O3'
_chemical_formula_weight         168.57

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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 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'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   11.9831(6)
_cell_length_b                   11.9831(6)
_cell_length_c                   8.3350(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1036.51(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2818
_cell_measurement_theta_min      4.1510
_cell_measurement_theta_max      27.0870

_exptl_crystal_description       block
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             513
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_T_min  0.24689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.193
_oxdiff_exptl_absorpt_empirical_full_max 2.986
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12077
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.1567
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.135
_diffrn_reflns_theta_max         28.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1743
_reflns_number_gt                1319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Shelx97

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 433 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1743
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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 0.000000 0.29085(10) 0.666667 0.0300(4) Uani 1 2 d S T P . .
O101 O 0.0846(6) 0.2139(6) 0.8193(5) 0.0393(11) Uani 1 1 d . . . . .
H10A H 0.025943 0.153194 0.874411 0.059 Uiso 1 1 d R U . . .
H10B H 0.116364 0.177535 0.762910 0.059 Uiso 1 1 d R U . . .
O1 O 0.1714(5) 0.3793(6) 0.5280(5) 0.0394(12) Uani 1 1 d . . . . .
O2 O 0.1240(5) 0.2299(5) 0.3363(6) 0.0494(16) Uani 1 1 d . . . . .
N1 N 0.0622(6) 0.4604(5) 0.8083(6) 0.0332(14) Uani 1 1 d . . . . .
C1 C 0.1933(7) 0.3394(7) 0.3998(8) 0.0356(16) Uani 1 1 d . . . . .
C2 C 0.3161(7) 0.4341(7) 0.3121(7) 0.0331(15) Uani 1 1 d . . . . .
C3 C 0.3414(7) 0.4013(7) 0.1626(7) 0.0348(15) Uani 1 1 d . . . . .
H3 H 0.282927 0.322681 0.116742 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4046(7) 0.5539(8) 0.3743(8) 0.0459(18) Uani 1 1 d . . . . .
H4 H 0.390163 0.580165 0.473376 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0312(6) 0.5455(6) 0.7467(7) 0.0308(14) Uani 1 1 d . . . . .
C6 C 0.1188(8) 0.4845(8) 0.9528(8) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.138564 0.424911 0.996215 0.059 Uiso 1 1 calc R U . . .

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
Co1 0.0369(7) 0.0303(5) 0.0249(6) 0.0031(3) 0.0063(6) 0.0185(4)
O101 0.040(3) 0.046(3) 0.040(3) 0.012(3) 0.015(3) 0.027(2)
O1 0.039(3) 0.041(3) 0.030(2) -0.004(3) 0.012(2) 0.014(3)
O2 0.047(3) 0.039(3) 0.048(3) -0.009(2) 0.021(2) 0.011(3)
N1 0.048(4) 0.034(3) 0.024(2) -0.004(2) -0.003(2) 0.025(3)
C1 0.040(4) 0.039(4) 0.029(3) -0.001(3) 0.001(3) 0.021(3)
C2 0.036(4) 0.036(4) 0.025(3) -0.001(3) 0.005(3) 0.016(3)
C3 0.036(4) 0.028(3) 0.032(3) -0.003(3) 0.000(3) 0.010(3)
C4 0.053(5) 0.039(4) 0.034(3) -0.010(4) 0.010(3) 0.014(4)
C5 0.030(4) 0.034(4) 0.028(3) 0.000(3) 0.001(3) 0.016(3)
C6 0.073(6) 0.048(4) 0.039(4) -0.006(3) -0.021(4) 0.039(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
Co1 O101 2.105(4) . ?
Co1 O101 2.105(4) 6_556 ?
Co1 O1 2.121(4) . ?
Co1 O1 2.121(4) 6_556 ?
Co1 N1 2.136(5) . ?
Co1 N1 2.136(5) 6_556 ?
O101 H10A 0.8500 . ?
O101 H10B 0.8500 . ?
O1 C1 1.251(8) . ?
O2 C1 1.266(9) . ?
N1 C6 1.341(8) . ?
N1 C5 1.350(8) . ?
C1 C2 1.522(10) . ?
C2 C3 1.385(9) . ?
C2 C4 1.390(9) . ?
C3 C5 1.400(9) 2_664 ?
C3 H3 0.9300 . ?
C4 C6 1.399(10) 2_664 ?
C4 H4 0.9300 . ?
C5 C5 1.484(12) 6_556 ?
C6 H6 0.9300 . ?

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
O101 Co1 O101 94.5(3) . 6_556 ?
O101 Co1 O1 89.5(2) . . ?
O101 Co1 O1 91.77(17) 6_556 . ?
O101 Co1 O1 91.78(17) . 6_556 ?
O101 Co1 O1 89.5(2) 6_556 6_556 ?
O1 Co1 O1 178.2(3) . 6_556 ?
O101 Co1 N1 93.84(19) . . ?
O101 Co1 N1 170.9(3) 6_556 . ?
O1 Co1 N1 92.0(2) . . ?
O1 Co1 N1 86.57(19) 6_556 . ?
O101 Co1 N1 170.9(3) . 6_556 ?
O101 Co1 N1 93.84(19) 6_556 6_556 ?
O1 Co1 N1 86.57(19) . 6_556 ?
O1 Co1 N1 92.0(2) 6_556 6_556 ?
N1 Co1 N1 78.1(3) . 6_556 ?
Co1 O101 H10A 109.2 . . ?
Co1 O101 H10B 109.1 . . ?
H10A O101 H10B 104.5 . . ?
C1 O1 Co1 127.6(5) . . ?
C6 N1 C5 118.7(6) . . ?
C6 N1 Co1 126.8(5) . . ?
C5 N1 Co1 114.3(4) . . ?
O1 C1 O2 126.8(7) . . ?
O1 C1 C2 115.8(6) . . ?
O2 C1 C2 117.4(6) . . ?
C3 C2 C4 117.8(6) . . ?
C3 C2 C1 119.2(6) . . ?
C4 C2 C1 123.0(6) . . ?
C2 C3 C5 120.5(6) . 2_664 ?
C2 C3 H3 119.8 . . ?
C5 C3 H3 119.8 2_664 . ?
C2 C4 C6 119.2(6) . 2_664 ?
C2 C4 H4 120.4 . . ?
C6 C4 H4 120.4 2_664 . ?
N1 C5 C3 121.1(6) . 3_565 ?
N1 C5 C5 116.5(3) . 6_556 ?
C3 C5 C5 122.3(4) 3_565 6_556 ?
N1 C6 C4 122.7(7) . 3_565 ?
N1 C6 H6 118.7 . . ?
C4 C6 H6 118.7 3_565 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -9.7(12) . . . . ?
Co1 O1 C1 C2 169.8(5) . . . . ?
O1 C1 C2 C3 -174.5(7) . . . . ?
O2 C1 C2 C3 5.1(11) . . . . ?
O1 C1 C2 C4 4.8(11) . . . . ?
O2 C1 C2 C4 -175.5(7) . . . . ?
C4 C2 C3 C5 1.6(11) . . . 2_664 ?
C1 C2 C3 C5 -179.1(6) . . . 2_664 ?
C3 C2 C4 C6 -1.3(12) . . . 2_664 ?
C1 C2 C4 C6 179.4(8) . . . 2_664 ?
C6 N1 C5 C3 1.6(10) . . . 3_565 ?
Co1 N1 C5 C3 176.9(5) . . . 3_565 ?
C6 N1 C5 C5 -180.0(8) . . . 6_556 ?
Co1 N1 C5 C5 -4.6(9) . . . 6_556 ?
C5 N1 C6 C4 -1.3(13) . . . 3_565 ?
Co1 N1 C6 C4 -176.1(6) . . . 3_565 ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.092

_shelx_res_file                  
;
TITL shelxt_a.res in P3(1)21
    shelx.res
    created by SHELXL-2018/3 at 15:37:11 on 14-Nov-2024
CELL  0.71073  11.9831  11.9831   8.3350   90.000   90.000  120.000
ZERR     6.00   0.0006   0.0006   0.0004    0.000    0.000    0.000
LATT  -1
SYMM  - Y,   X - Y, 1/3 + Z
SYMM  - X + Y, - X, 2/3 + Z
SYMM    Y,   X, - Z
SYMM    X - Y, - Y, 2/3 - Z
SYMM  - X, - X + Y, 1/3 - Z
SFAC  C    H    N    O    CO
UNIT  36 30 6 18 3
MERG   2
MORE -1
size 0.32 0.28 0.22
FMAP   2
PLAN   20
ACTA
BOND   $H
CONF
LIST   6
L.S.   16
WGHT    0.043800    1.154200
FVAR       1.73874
CO1   5    0.000000    0.290849    0.666667    10.50000    0.03693    0.03028 =
         0.02490    0.00313    0.00626    0.01846
O101  4    0.084575    0.213914    0.819348    11.00000    0.03956    0.04635 =
         0.03999    0.01163    0.01543    0.02746
AFIX   7
H10A  2    0.025943    0.153194    0.874411    11.00000   -1.50000
H10B  2    0.116364    0.177535    0.762910    11.00000   -1.50000
AFIX   0
O1    4    0.171369    0.379331    0.528024    11.00000    0.03896    0.04104 =
         0.03017   -0.00419    0.01231    0.01395
O2    4    0.124023    0.229921    0.336321    11.00000    0.04712    0.03896 =
         0.04819   -0.00891    0.02069    0.01096
N1    3    0.062237    0.460408    0.808291    11.00000    0.04841    0.03395 =
         0.02387   -0.00425   -0.00334    0.02545
C1    1    0.193265    0.339426    0.399844    11.00000    0.04046    0.03926 =
         0.02879   -0.00100    0.00146    0.02113
C2    1    0.316067    0.434113    0.312124    11.00000    0.03555    0.03592 =
         0.02471   -0.00108    0.00501    0.01560
C3    1    0.341421    0.401308    0.162628    11.00000    0.03620    0.02788 =
         0.03188   -0.00301    0.00007    0.00962
AFIX  43
H3    2    0.282927    0.322681    0.116742    11.00000   -1.20000
AFIX   0
C4    1    0.404556    0.553859    0.374337    11.00000    0.05349    0.03862 =
         0.03360   -0.00964    0.00955    0.01394
AFIX  43
H4    2    0.390163    0.580165    0.473376    11.00000   -1.20000
AFIX   0
C5    1    0.031184    0.545537    0.746749    11.00000    0.03004    0.03381 =
         0.02796   -0.00001    0.00087    0.01558
C6    1    0.118808    0.484459    0.952835    11.00000    0.07301    0.04799 =
         0.03884   -0.00578   -0.02088    0.03894
AFIX  43
H6    2    0.138564    0.424911    0.996215    11.00000   -1.20000
AFIX   0
HKLF    4




REM  shelxt_a.res in P3(1)21
REM wR2 = 0.1459, GooF = S = 1.067, Restrained GooF = 1.067 for all data
REM R1 = 0.0590 for 1319 Fo > 4sig(Fo) and 0.0882 for all 1743 data
REM 97 parameters refined using 0 restraints

END

WGHT      0.0436      1.1565

REM Highest difference peak  0.624,  deepest hole -0.568,  1-sigma level  0.092
Q1    1   0.0903  0.3414  0.5887  11.00000  0.05    0.62
Q2    1   0.0522  0.3875  0.7299  11.00000  0.05    0.62
Q3    1   0.0517  0.2522  0.7414  11.00000  0.05    0.60
Q4    1   0.0000  0.4190  0.6667  10.50000  0.05    0.48
Q5    1  -0.0037  0.2950  0.8146  11.00000  0.05    0.42
Q6    1   0.0516  0.3843  1.0053  11.00000  0.05    0.34
Q7    1   0.1159  0.4030  0.4890  11.00000  0.05    0.29
Q8    1   0.1487  0.4916  0.7446  11.00000  0.05    0.29
Q9    1   0.1043  0.5409  0.9081  11.00000  0.05    0.28
Q10   1   0.0943  0.2167  0.9448  11.00000  0.05    0.26
Q11   1   0.1230  0.3870  1.1871  11.00000  0.05    0.26
Q12   1   0.0844  0.1895  0.2332  11.00000  0.05    0.26
Q13   1   0.3796  0.6070  0.4076  11.00000  0.05    0.26
Q14   1   0.0885  0.1874  0.6649  11.00000  0.05    0.25
Q15   1  -0.0439  0.1428  0.8963  11.00000  0.05    0.25
Q16   1   0.4449  0.5442  0.6321  11.00000  0.05    0.25
Q17   1   0.2413  0.4239  0.4506  11.00000  0.05    0.24
Q18   1   0.2019  0.4455  0.7416  11.00000  0.05    0.24
Q19   1  -0.0205  0.5166  0.9248  11.00000  0.05    0.24
Q20   1   0.2015  0.2582  0.8318  11.00000  0.05    0.24
;
_shelx_res_checksum              55069

_exptl_crystal_recrystallization_method Hydrothermal
