# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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. 
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data_mo_pc_3p_cobr2_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2264033'
loop_
_audit_author_name
_audit_author_address
'Rohit Kumar'
;iPhD Iiser tirupati
India
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        Cobaltbromide_Pyridine3_methylpyrazole
_chemical_formula_moiety         'C10 H11 Br2 Co N3'
_chemical_formula_sum            'C10 H11 Br2 Co N3'
_chemical_formula_weight         391.97
_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'
Br Br -0.2901 2.4595 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.948(2)
_cell_length_b                   8.256(2)
_cell_length_c                   10.775(3)
_cell_angle_alpha                75.188(8)
_cell_angle_beta                 78.772(8)
_cell_angle_gamma                73.732(8)
_cell_volume                     650.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8737
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.420
_cell_measurement_theta_min      2.693
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.440
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.6697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.167
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            71153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         2.631
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2576
_reflns_number_total             2685
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+0.5301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C7(H7), C3(H3), C2(H2), C5(H5)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
Br1 Br 0.86306(3) 0.32480(4) 0.95475(3) 0.05300(9) Uani 1 1 d . . . . .
Br2 Br 1.02693(3) 0.21095(4) 0.61241(3) 0.05805(10) Uani 1 1 d . . . . .
Co1 Co 0.78195(3) 0.27114(4) 0.77204(3) 0.03586(9) Uani 1 1 d . . . . .
N1 N 0.5897(2) 0.4753(2) 0.69486(18) 0.0380(4) Uani 1 1 d . . . . .
N2 N 0.6238(2) 0.1081(2) 0.80998(18) 0.0356(4) Uani 1 1 d . . . . .
N3 N 0.4461(2) 0.1727(2) 0.83698(18) 0.0387(4) Uani 1 1 d . . . . .
C8 C 0.3587(3) 0.0508(3) 0.8497(2) 0.0463(5) Uani 1 1 d . . . . .
H8 H 0.237020 0.064088 0.869221 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6453(3) -0.0571(3) 0.8040(2) 0.0385(4) Uani 1 1 d . . . . .
C4 C 0.5048(4) 0.7314(3) 0.5348(3) 0.0548(6) Uani 1 1 d . . . . .
H4 H 0.537686 0.814592 0.465099 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8242(4) -0.1687(3) 0.7742(3) 0.0537(6) Uani 1 1 d . . . . .
H10A H 0.823472 -0.287423 0.811147 0.081 Uiso 1 1 calc R U . . .
H10B H 0.908904 -0.137345 0.810123 0.081 Uiso 1 1 calc R U . . .
H10C H 0.855506 -0.153453 0.681991 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4806(3) -0.0961(3) 0.8287(3) 0.0476(5) Uani 1 1 d . . . . .
H7 H 0.458339 -0.201449 0.830503 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3297(4) 0.7410(4) 0.5822(3) 0.0592(7) Uani 1 1 d . . . . .
H3 H 0.242170 0.831653 0.545535 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3768(3) 0.3479(3) 0.8582(2) 0.0451(5) Uani 1 1 d . . . . .
H9A H 0.426999 0.358692 0.929962 0.054 Uiso 1 1 calc R U . . .
H9B H 0.249664 0.368616 0.882052 0.054 Uiso 1 1 calc R U . . .
C1 C 0.4172(3) 0.4833(3) 0.7407(2) 0.0395(5) Uani 1 1 d . . . . .
C2 C 0.2851(3) 0.6142(4) 0.6851(3) 0.0525(6) Uani 1 1 d . . . . .
H2 H 0.166957 0.617077 0.716655 0.063 Uiso 1 1 calc R U . . .
C5 C 0.6308(3) 0.5960(3) 0.5926(2) 0.0462(5) Uani 1 1 d . . . . .
H5 H 0.749206 0.588161 0.559293 0.055 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
Br1 Co1 2.3638(6) . ?
Br2 Co1 2.3636(6) . ?
Co1 N1 2.0499(19) . ?
Co1 N2 2.0060(18) . ?
N1 C1 1.353(3) . ?
N1 C5 1.340(3) . ?
N2 N3 1.364(2) . ?
N2 C6 1.343(3) . ?
N3 C8 1.341(3) . ?
N3 C9 1.456(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.362(4) . ?
C6 C10 1.487(3) . ?
C6 C7 1.395(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.373(4) . ?
C4 C5 1.378(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.383(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C1 1.508(3) . ?
C1 C2 1.381(3) . ?
C2 H2 0.9300 . ?
C5 H5 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
Br2 Co1 Br1 112.23(2) . . ?
N1 Co1 Br1 110.50(6) . . ?
N1 Co1 Br2 110.40(6) . . ?
N2 Co1 Br1 115.77(5) . . ?
N2 Co1 Br2 113.94(5) . . ?
N2 Co1 N1 92.25(8) . . ?
C1 N1 Co1 120.18(15) . . ?
C5 N1 Co1 120.95(16) . . ?
C5 N1 C1 118.7(2) . . ?
N3 N2 Co1 118.19(13) . . ?
C6 N2 Co1 135.43(15) . . ?
C6 N2 N3 106.00(17) . . ?
N2 N3 C9 120.42(17) . . ?
C8 N3 N2 110.67(19) . . ?
C8 N3 C9 128.71(19) . . ?
N3 C8 H8 126.2 . . ?
N3 C8 C7 107.6(2) . . ?
C7 C8 H8 126.2 . . ?
N2 C6 C10 121.1(2) . . ?
N2 C6 C7 109.3(2) . . ?
C7 C6 C10 129.5(2) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.7 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C7 C6 106.4(2) . . ?
C8 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
C4 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
N3 C9 C1 112.94(19) . . ?
H9A C9 H9B 107.8 . . ?
C1 C9 H9A 109.0 . . ?
C1 C9 H9B 109.0 . . ?
N1 C1 C9 116.98(19) . . ?
N1 C1 C2 121.1(2) . . ?
C2 C1 C9 121.8(2) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.2 . . ?
N1 C5 C4 122.7(2) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?

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 N1 C1 C9 6.5(3) . . . . ?
Co1 N1 C1 C2 -176.14(18) . . . . ?
Co1 N1 C5 C4 177.38(19) . . . . ?
Co1 N2 N3 C8 175.03(15) . . . . ?
Co1 N2 N3 C9 -9.8(3) . . . . ?
Co1 N2 C6 C10 6.7(3) . . . . ?
Co1 N2 C6 C7 -173.15(17) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
N2 N3 C8 C7 -0.9(3) . . . . ?
N2 N3 C9 C1 62.7(3) . . . . ?
N2 C6 C7 C8 0.1(3) . . . . ?
N3 N2 C6 C10 179.2(2) . . . . ?
N3 N2 C6 C7 -0.6(2) . . . . ?
N3 C8 C7 C6 0.5(3) . . . . ?
N3 C9 C1 N1 -59.6(3) . . . . ?
N3 C9 C1 C2 123.1(2) . . . . ?
C8 N3 C9 C1 -123.0(3) . . . . ?
C6 N2 N3 C8 1.0(2) . . . . ?
C6 N2 N3 C9 176.2(2) . . . . ?
C4 C3 C2 C1 1.9(4) . . . . ?
C10 C6 C7 C8 -179.7(2) . . . . ?
C3 C4 C5 N1 -1.4(4) . . . . ?
C9 N3 C8 C7 -175.7(2) . . . . ?
C9 C1 C2 C3 176.2(2) . . . . ?
C1 N1 C5 C4 2.2(4) . . . . ?
C5 N1 C1 C9 -178.3(2) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?

_olex2_submission_original_sample_id CC_3P_COBr2
_olex2_submission_special_instructions 'No special instructions were received'
