Designing a NNO-manganese complex overcoming steric constraints in (de)hydrogenative coupling.
Mondal, Avijit; Phukan, Hirak Jyoti; Mohar, Kailash; Pal, Debjyoti; Sharma, Rahul; Purkayastha, Siddhartha; Guha, Ankur Kanti; Srimani, Dipankar; Chemical communications (Cambridge, England) 61 (2025) 4796–4799; doi:10.1039/d5cc00048c

data_7134287
_publ_section_title
;
 Designing a NNO-manganese complex overcoming steric constraints in
 (de)hydrogenative coupling.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4796
_journal_page_last               4799
_journal_paper_doi               10.1039/d5cc00048c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 Mn N2 O4, Br'
_chemical_formula_sum            'C11 H12 Br Mn N2 O4'
_chemical_formula_weight         371.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
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_audit_update_record
;
2024-02-06 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
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_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      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            38937
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.645
_diffrn_source_current           0.0
_diffrn_source_power             0.0
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_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 --------------------------------------------------------------------------

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Orange
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0809
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_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^)+(0.0522P)^2^+9.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2100
_reflns_number_total             2535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00048c2.cif
_cod_data_source_block           nno-1_a
_cod_depositor_comments
'Adding full bibliography for 7134286--7134288.cif.'
_cod_original_cell_volume        1439.8(15)
_cod_database_code               7134287
_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, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1B,H1C)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C5(H5)
;
_shelx_res_checksum              37748
_shelx_hkl_checksum              69653
_olex2_submission_special_instructions 'No special instructions were received'