Photo-induced nitroxyl anion/HNO release from a nitrosyl complex of Mn(II)-porphyrinate.
Saha, Shankhadeep; Maity, Sayani; Samanta, Bapan; Ghosh, Riya; Bhattacharyya, Kalishankar; Mondal, Biplab; Chemical communications (Cambridge, England) 61 (2025) 2353–2356; doi:10.1039/d4cc06203e

data_7134115
_publ_section_title
;
 Photo-induced nitroxyl anion/HNO release from a nitrosyl complex of
 Mn(II)-porphyrinate.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2353
_journal_page_last               2356
_journal_paper_doi               10.1039/d4cc06203e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H60 Mn N4 O14, C H Cl3, C24 H20 B'
_chemical_formula_sum            'C83 H81 B Cl3 Mn N4 O14'
_chemical_formula_weight         1530.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.144(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.425(5)
_cell_length_b                   22.911(7)
_cell_length_c                   25.451(8)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.24
_cell_volume                     8682(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            213215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.205
_diffrn_reflns_theta_min         1.368
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0960
_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^)+(0.1000P)^2^+21.3566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12494
_reflns_number_total             19273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06203e2.cif
_cod_data_source_block           MnTMPPBPh4
_cod_depositor_comments
'Adding full bibliography for 7134113--7134115.cif.'
_cod_original_cell_volume        8682(4)
_cod_database_code               7134115
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.85 with sigma of 0.01
 O14-H14
 0.85 with sigma of 0.01
 C58-H14
 1.893989 with sigma of 0.02
 Mn1-H13
 2.846455 with sigma of 0.02
 Mn1-H14
 2.856698 with sigma of 0.02
 C57-H13
 1.88746 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C83(H83)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13A), C14(H14A), C41(H41), C27(H27), C32(H32), C11(H11),
 C39(H39), C25(H25), C42(H42), C60(H60), C46(H46), C55(H55), C4(H4), C28(H28),
 C56(H56), C72(H72), C53(H53), C64(H64), C78(H78), C76(H76), C61(H61), C73(H73),
  C62(H62), C66(H66), C75(H75), C74(H74), C70(H70), C63(H63), C82(H82),
 C67(H67), C79(H79), C69(H69), C68(H68), C80(H80), C81(H81)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C8(H8A,H8B,
 H8C), C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C34(H34A,
 H34B,H34C), C57(H57A,H57B,H57C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              9415
_shelx_hkl_checksum              43283
_shelx_fab_checksum              95988
_olex2_submission_special_instructions 'No special instructions were received'