# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_acetronitril
_database_code_depnum_ccdc_archive 'CCDC 2204239'
loop_
_audit_author_name
_audit_author_address
'Umesh Kumar'
;Deshbandhu College, University of Delhi, Delhi
India
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
ukumar@db.du.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H14 Co0.5 N O3'
_chemical_formula_sum            'C9 H14 Co0.50 N O3'
_chemical_formula_weight         213.68
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.7312(8)
_cell_length_b                   24.7312(8)
_cell_length_c                   9.5600(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5063.8(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    26334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.693
_cell_measurement_theta_min      4.039
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2025
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26334
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.693
_diffrn_reflns_theta_min         4.039
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction, Xcalibur, Sapphire3'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2471
_reflns_number_total             2977
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00043(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+5.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O1(H1A,H1B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C3(H3)
1.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.500000 0.500000 0.500000 0.02866(11) Uani 1 2 d S . P . .
O1 O 0.44128(5) 0.40253(5) 0.53796(12) 0.0365(3) Uani 1 1 d . . . . .
H1A H 0.408283 0.396239 0.579786 0.055 Uiso 1 1 d R U . . .
H1B H 0.428371 0.383399 0.460408 0.055 Uiso 1 1 d R U . . .
O2 O 0.56765(5) 0.48130(5) 0.42679(12) 0.0391(3) Uani 1 1 d . . . . .
O3 O 0.63709(6) 0.56962(6) 0.32288(13) 0.0428(3) Uani 1 1 d . . . . .
N1 N 0.46443(7) 0.49278(6) 0.29107(14) 0.0374(3) Uani 1 1 d . . . . .
C8 C 0.61749(7) 0.51464(7) 0.36131(16) 0.0335(3) Uani 1 1 d . . . . .
C1 C 0.45377(8) 0.44523(8) 0.20818(17) 0.0398(4) Uani 1 1 d . . . . .
H1 H 0.465813 0.417225 0.239598 0.048 Uiso 1 1 calc R U . . .
C2 C 0.42574(8) 0.43493(9) 0.07763(18) 0.0443(4) Uani 1 1 d . . . . .
C5 C 0.44812(9) 0.53333(9) 0.2441(2) 0.0481(4) Uani 1 1 d . . . . .
H5 H 0.455021 0.566503 0.301647 0.058 Uiso 1 1 calc R U . . .
C4 C 0.42148(10) 0.52870(10) 0.1144(2) 0.0574(5) Uani 1 1 d . . . . .
C3 C 0.41002(10) 0.47823(10) 0.0322(2) 0.0544(5) Uani 1 1 d . . . . .
H3 H 0.391452 0.473322 -0.055001 0.065 Uiso 1 1 calc R U . . .
C9 C 0.65628(9) 0.48474(10) 0.3284(3) 0.0580(5) Uani 1 1 d . . . . .
H9A H 0.671705 0.477027 0.413860 0.087 Uiso 1 1 calc R U . . .
H9B H 0.690819 0.512191 0.270096 0.087 Uiso 1 1 calc R U . . .
H9C H 0.631011 0.445962 0.280408 0.087 Uiso 1 1 calc R U . . .
C6 C 0.41265(12) 0.37867(11) -0.0077(2) 0.0649(6) Uani 1 1 d . . . . .
H6A H 0.439844 0.363569 0.021638 0.097 Uiso 1 1 calc R U . . .
H6B H 0.419724 0.389910 -0.104816 0.097 Uiso 1 1 calc R U . . .
H6C H 0.369998 0.346556 0.005597 0.097 Uiso 1 1 calc R U . . .
C7 C 0.40648(18) 0.57792(16) 0.0653(3) 0.1014(11) Uani 1 1 d . . . . .
H7A H 0.405149 0.601164 0.144336 0.152 Uiso 1 1 calc R U . . .
H7B H 0.366666 0.558111 0.019185 0.152 Uiso 1 1 calc R U . . .
H7C H 0.438123 0.605690 0.001243 0.152 Uiso 1 1 calc R 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 O1 2.1333(11) . ?
Co1 O1 2.1333(11) 10_666 ?
Co1 O2 2.0681(11) 10_666 ?
Co1 O2 2.0681(11) . ?
Co1 N1 2.1537(13) . ?
Co1 N1 2.1537(13) 10_666 ?
O1 H1A 0.8503 . ?
O1 H1B 0.8511 . ?
O2 C8 1.2548(19) . ?
O3 C8 1.249(2) . ?
N1 C1 1.331(2) . ?
N1 C5 1.332(2) . ?
C8 C9 1.509(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(2) . ?
C2 C3 1.379(3) . ?
C2 C6 1.502(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.382(3) . ?
C4 C3 1.379(3) . ?
C4 C7 1.513(3) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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 Co1 O1 180.0 . 10_666 ?
O1 Co1 N1 87.42(5) 10_666 . ?
O1 Co1 N1 92.58(5) . . ?
O1 Co1 N1 92.58(5) 10_666 10_666 ?
O1 Co1 N1 87.42(5) . 10_666 ?
O2 Co1 O1 91.45(4) 10_666 . ?
O2 Co1 O1 88.55(4) 10_666 10_666 ?
O2 Co1 O1 91.45(4) . 10_666 ?
O2 Co1 O1 88.55(4) . . ?
O2 Co1 O2 180.00(6) 10_666 . ?
O2 Co1 N1 90.58(5) . . ?
O2 Co1 N1 89.42(5) . 10_666 ?
O2 Co1 N1 89.42(5) 10_666 . ?
O2 Co1 N1 90.58(5) 10_666 10_666 ?
N1 Co1 N1 180.00(8) 10_666 . ?
Co1 O1 H1A 109.6 . . ?
Co1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.4 . . ?
C8 O2 Co1 131.33(11) . . ?
C1 N1 Co1 121.18(11) . . ?
C1 N1 C5 117.64(15) . . ?
C5 N1 Co1 121.01(12) . . ?
O2 C8 C9 115.99(15) . . ?
O3 C8 O2 125.54(15) . . ?
O3 C8 C9 118.47(15) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.91(17) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C6 120.99(19) . . ?
C3 C2 C1 116.70(17) . . ?
C3 C2 C6 122.30(18) . . ?
N1 C5 H5 118.3 . . ?
N1 C5 C4 123.46(18) . . ?
C4 C5 H5 118.3 . . ?
C5 C4 C7 120.7(2) . . ?
C3 C4 C5 117.38(19) . . ?
C3 C4 C7 122.0(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.88(17) . . ?
C4 C3 H3 119.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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 O2 C8 O3 -1.1(2) . . . . ?
Co1 O2 C8 C9 178.46(13) . . . . ?
Co1 N1 C1 C2 173.99(13) . . . . ?
Co1 N1 C5 C4 -175.86(16) . . . . ?
N1 C1 C2 C3 1.8(3) . . . . ?
N1 C1 C2 C6 -177.33(18) . . . . ?
N1 C5 C4 C3 1.8(3) . . . . ?
N1 C5 C4 C7 -177.5(2) . . . . ?
C1 N1 C5 C4 -0.6(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C5 N1 C1 C2 -1.3(3) . . . . ?
C5 C4 C3 C2 -1.1(3) . . . . ?
C6 C2 C3 C4 178.6(2) . . . . ?
C7 C4 C3 C2 178.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.151 215.5 5.7 ?
2 0.333 0.667 -0.176 215.5 5.7 ?
3 0.667 0.333 -0.510 215.5 5.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
