Manganese(II) complexes of tridentate 3N ligands as functional models of phenoxazinone synthase: Impact of ligand steric hindrance on reactivity
Palani, Narasimman; Karuppasamy, Gopalsamy; Bhuvanesh, Nattamai S. P.; Ajaykamal, Tamilarasan; Maurin, Guillaume; Sundaravel, Karuppasamy; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03127C

data_7064253
_publ_section_title
;
 Manganese(ii) complexes of tridentate 3N ligands as functional models of
 phenoxazinone synthase: impact of ligand steric hindrance on reactivity
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5768
_journal_page_last               5789
_journal_paper_doi               10.1039/D5NJ03127C
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C15 H17 Cl2 Mn N3'
_chemical_formula_sum            'C15 H17 Cl2 Mn N3'
_chemical_formula_weight         365.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2025-03-12 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.040(2)
_cell_angle_beta                 101.032(2)
_cell_angle_gamma                114.334(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6216(4)
_cell_length_b                   8.6279(5)
_cell_length_c                   14.0599(7)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      36.340
_cell_measurement_theta_min      2.659
_cell_volume                     805.61(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.996
_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       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23327
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.659
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.4378
_exptl_absorpt_correction_T_min  0.3921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_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/[\s^2^(Fo^2^)+(0.0248P)^2^+0.3744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3393
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03127c2.cif
_cod_data_source_block           ksnp17
_cod_depositor_comments
'Adding full bibliography for 7064251--7064253.cif.'
_cod_database_code               7064253
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.800
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              10656
_olex2_submission_special_instructions 'No special instructions were received'