Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of {CrNO}5 & {CoNO}8
C S, Akshaya Keerthi; Das, Sandip; kulbir, Kulbir; Bhardwaj, Prabhakar; Sk, Md Palashuddin; Kumar, Pankaj; Dalton Transactions  (2023) –; doi:10.1039/D3DT03177B

data_7714243
_publ_section_title
;
 Mechanistic Insights of Nitric Oxide Oxygenation (NOO) Reactions of
 {CrNO}5 &amp; {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/[\s^2^(Fo^2^)+(0.1453P)^2^+11.6090P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              89773
_olex2_submission_special_instructions 'No special instructions were received'