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_7715193
_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, B F4'
_chemical_formula_sum            'C30 H24 B F4 Mn N5 O3 P'
_chemical_formula_weight         675.26
_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             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                90.870(2)
_cell_angle_beta                 102.085(2)
_cell_angle_gamma                94.427(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9264(3)
_cell_length_b                   13.0268(3)
_cell_length_c                   13.0647(3)
_cell_measurement_reflns_used    8900
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6730
_cell_measurement_theta_min      2.1940
_cell_volume                     1480.33(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \f   -349.73  10.27   0.50    2.00  13.01 -15.82 -31.50    --   720
  2  \w    -68.38   0.12   0.50    2.00    --  -15.82  94.56   1.16  137
  3  \w    -68.38   0.12   0.50    2.00    --  -15.82  94.56 145.16  137
  4  \w   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  5  \w   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  6  \w    -68.38   0.12   0.50    2.00    --  -15.82  94.56-142.84  137
  7  \w    -68.38   0.12   0.50    2.00    --  -15.82  94.56  73.16  137
  8  \f    -10.27 349.73   0.50    2.00  75.04 -15.82  31.50    --   720
  9  \w    -76.28   0.22   0.50    2.00    --  -23.73  94.56 -34.84  153
 10  \w   -115.72  16.28   0.50    2.00    --  -15.82 -59.24 -84.92  264
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352995000
_diffrn_orient_matrix_UB_12      0.0463330000
_diffrn_orient_matrix_UB_13      -0.0132036000
_diffrn_orient_matrix_UB_21      0.0561581000
_diffrn_orient_matrix_UB_22      0.0271660000
_diffrn_orient_matrix_UB_23      0.0396434000
_diffrn_orient_matrix_UB_31      0.0474197000
_diffrn_orient_matrix_UB_32      0.0100422000
_diffrn_orient_matrix_UB_33      -0.0366052000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.032
_diffrn_reflns_theta_min         1.569
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         10908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0420P)^2^+0.5111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6470
_reflns_number_total             10908
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00001c2.cif
_cod_data_source_block           msb_mm_mbf4_second_autored
_cod_depositor_comments
'Adding full bibliography for 7715191--7715193.cif.'
_cod_database_code               7715193
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C21(H21), C9(H9), C27(H27), C15(H15), C13(H13),
 C19(H19), C23(H23), C11(H11), C12(H12), C26(H26), C10(H10), C25(H25), C16(H16),
  C24(H24), C17(H17), C18(H18)
1.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              62779
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.466