#------------------------------------------------------------------------------
#$Date: 2023-10-18 01:56:51 +0300 (Wed, 18 Oct 2023) $
#$Revision: 287011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/42/7714243.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714243
loop_
_publ_author_name
'C S, Akshaya Keerthi'
'Das, Sandip'
'kulbir, Kulbir'
'Bhardwaj, Prabhakar'
'Sk, Md Palashuddin'
'Kumar, Pankaj'
_publ_section_title
;
 Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of
 {CrNO}5 & {CoNO}8
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT03177B
_journal_year                    2023
_chemical_formula_moiety         'C16 H22 Co N6 O4'
_chemical_formula_sum            'C16 H22 Co N6 O4'
_chemical_formula_weight         421.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-13 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.350(3)
_cell_length_b                   8.745(2)
_cell_length_c                   15.324(4)
_cell_measurement_reflns_used    20198
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      3.052
_cell_volume                     1789.0(7)
_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)'
_diffrn_ambient_temperature      101.00
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Photon III Duo'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20198
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         3.052
_exptl_absorpt_coefficient_mu    0.996
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_refine_diff_density_max         4.393
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0970
_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)+(0.1453P)²+11.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2668
_refine_ls_wR_factor_ref         0.2736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1439
_reflns_number_total             1680
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03177b2.cif
_cod_data_source_block           mo_ak_co_nte_0ma_a
_cod_database_code               7714243
_shelx_shelxl_version_number     2019/1
_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.
;
_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:
 C6(H6A,H6B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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 0.27199(13) 0.750000 0.0227(5) Uani 1 2 d S T P . .
O1 O 0.4209(3) 0.1276(6) 0.6684(3) 0.0341(10) Uani 1 1 d . . . . .
O2 O 0.4114(4) -0.0769(6) 0.5961(3) 0.0416(12) Uani 1 1 d . . . . .
N2 N 0.6320(4) 0.2889(6) 0.6698(3) 0.0265(11) Uani 1 1 d . . . . .
N3 N 0.5825(4) 0.4608(7) 0.8095(3) 0.0314(12) Uani 1 1 d . . . . .
N4 N 0.4623(4) 0.0049(6) 0.6425(4) 0.0339(13) Uani 1 1 d . . . . .
C1 C 0.7081(5) 0.3671(7) 0.7062(4) 0.0291(13) Uani 1 1 d . . . . .
C2 C 0.7984(5) 0.3902(8) 0.6639(4) 0.0327(13) Uani 1 1 d . . . . .
H2 H 0.850763 0.445543 0.691578 0.039 Uiso 1 1 calc R U . . .
C3 C 0.8114(5) 0.3319(8) 0.5813(4) 0.0345(14) Uani 1 1 d . . . . .
H3 H 0.872927 0.346025 0.551227 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7343(5) 0.2534(7) 0.5428(4) 0.0323(14) Uani 1 1 d . . . . .
H4 H 0.741630 0.212684 0.485704 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6458(5) 0.2340(7) 0.5883(4) 0.0300(13) Uani 1 1 d . . . . .
H5 H 0.592490 0.179971 0.561196 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6893(5) 0.4237(9) 0.7979(4) 0.0368(15) Uani 1 1 d . . . . .
H6A H 0.709217 0.343919 0.840306 0.044 Uiso 1 1 calc R U . . .
H6B H 0.730381 0.515875 0.809044 0.044 Uiso 1 1 calc R U . . .
C7 C 0.5600(5) 0.4841(9) 0.9033(4) 0.0367(15) Uani 1 1 d . . . . .
H7A H 0.599906 0.569728 0.925582 0.055 Uiso 1 1 calc R U . . .
H7B H 0.576699 0.391080 0.935824 0.055 Uiso 1 1 calc R U . . .
H7C H 0.488638 0.507011 0.910440 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5550(6) 0.6020(8) 0.7603(4) 0.0374(16) Uani 1 1 d . . . . .
H8A H 0.594007 0.606749 0.705375 0.045 Uiso 1 1 calc R U . . .
H8B H 0.571824 0.693335 0.795549 0.045 Uiso 1 1 calc R U . . .
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'
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 104.7(3) 3_656 . ?
O1 Co1 N2 96.61(18) . . ?
O1 Co1 N2 88.22(18) . 3_656 ?
O1 Co1 N2 88.22(18) 3_656 . ?
O1 Co1 N2 96.61(18) 3_656 3_656 ?
O1 Co1 N3 87.23(19) . 3_656 ?
O1 Co1 N3 166.4(2) . . ?
O1 Co1 N3 87.23(19) 3_656 . ?
O1 Co1 N3 166.4(2) 3_656 3_656 ?
N2 Co1 N2 172.1(3) . 3_656 ?
N2 Co1 N3 97.01(19) 3_656 . ?
N2 Co1 N3 76.94(19) . . ?
N2 Co1 N3 76.94(19) 3_656 3_656 ?
N2 Co1 N3 97.01(19) . 3_656 ?
N3 Co1 N3 81.8(3) 3_656 . ?
N4 O1 Co1 118.9(4) . . ?
C1 N2 Co1 114.6(4) . . ?
C1 N2 C5 117.4(5) . . ?
C5 N2 Co1 127.9(4) . . ?
C6 N3 Co1 105.7(4) . . ?
C6 N3 C7 110.1(5) . . ?
C6 N3 C8 111.0(5) . . ?
C7 N3 Co1 114.0(4) . . ?
C7 N3 C8 109.1(5) . . ?
C8 N3 Co1 106.9(4) . . ?
O2 N4 O1 115.9(6) . . ?
N2 C1 C2 122.6(5) . . ?
N2 C1 C6 115.2(5) . . ?
C2 C1 C6 122.2(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(6) . . ?
C5 C4 H4 120.4 . . ?
N2 C5 C4 122.6(6) . . ?
N2 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N3 C6 C1 110.2(5) . . ?
N3 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C8 110.2(4) . 3_656 ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C8 C8 H8A 109.6 3_656 . ?
C8 C8 H8B 109.6 3_656 . ?
H8A C8 H8B 108.1 . . ?
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 2.067(4) 3_656 ?
Co1 O1 2.067(4) . ?
Co1 N2 2.153(5) 3_656 ?
Co1 N2 2.153(5) . ?
Co1 N3 2.184(5) 3_656 ?
Co1 N3 2.184(5) . ?
O1 N4 1.270(7) . ?
O2 N4 1.216(7) . ?
N2 C1 1.345(8) . ?
N2 C5 1.350(8) . ?
N3 C6 1.473(9) . ?
N3 C7 1.481(7) . ?
N3 C8 1.493(9) . ?
C1 C2 1.384(9) . ?
C1 C6 1.511(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(9) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C8 1.503(16) 3_656 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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 N4 O2 178.6(4) . . . . ?
Co1 N2 C1 C2 -179.6(5) . . . . ?
Co1 N2 C1 C6 2.3(7) . . . . ?
Co1 N2 C5 C4 179.4(5) . . . . ?
Co1 N3 C6 C1 44.4(6) . . . . ?
Co1 N3 C8 C8 40.7(7) . . . 3_656 ?
N2 C1 C2 C3 0.3(10) . . . . ?
N2 C1 C6 N3 -32.5(8) . . . . ?
C1 N2 C5 C4 1.0(9) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C2 C1 C6 N3 149.4(6) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C3 C4 C5 N2 -0.4(10) . . . . ?
C5 N2 C1 C2 -1.0(9) . . . . ?
C5 N2 C1 C6 -179.0(6) . . . . ?
C6 N3 C8 C8 155.5(6) . . . 3_656 ?
C6 C1 C2 C3 178.2(6) . . . . ?
C7 N3 C6 C1 167.9(5) . . . . ?
C7 N3 C8 C8 -83.0(7) . . . 3_656 ?
C8 N3 C6 C1 -71.2(7) . . . . ?
