Catalytic utility of PNN-based Mn<sup>I</sup> pincer complexes in the synthesis of quinolines and transfer hydrogenation of carbonyl derivatives.
Mohite, Manali A.; Sheokand, Sonu; Mondal, Dipanjan; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5580–5591; doi:10.1039/d4dt00001c

data_7715191
_publ_section_title
;
 Catalytic utility of PNN-based Mn<sup>I</sup> pincer complexes in the
 synthesis of quinolines and transfer hydrogenation of carbonyl
 derivatives.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5580
_journal_page_last               5591
_journal_paper_doi               10.1039/d4dt00001c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H24 Mn N5 O3 P, Br'
_chemical_formula_sum            'C30 H24 Br Mn N5 O3 P'
_chemical_formula_weight         668.36
_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
_audit_creation_date             2023-08-28
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-18 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                98.226(9)
_cell_angle_beta                 97.121(7)
_cell_angle_gamma                101.652(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7605(18)
_cell_length_b                   10.686(2)
_cell_length_c                   16.726(4)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.49
_cell_volume                     1498.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_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  0.0606
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42104
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.146
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.5981.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.964
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1295P)^2^+3.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4632
_reflns_number_total             5342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00001c2.cif
_cod_data_source_block           try_a
_cod_depositor_comments
'Adding full bibliography for 7715191--7715193.cif.'
_cod_original_cell_volume        1498.9(6)
_cod_database_code               7715191
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Rigid body (RIGU) restrains
 N1, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Br1A(0.375) Br1B(0.125) Br1(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C15(H15), C10(H10), C4(H4), C21(H21), C25(H25), C23(H23), C2(H2),
 C3(H3), C19(H19), C24(H24), C11(H11), C16(H16), C26(H26), C18(H18), C27(H27),
 C17(H17), C13(H13), C12(H12)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              36150
_olex2_submission_special_instructions 'No special instructions were received'