Cooperative Mn(i)-complex catalyzed transfer hydrogenation of ketones and imines.
Ganguli, Kasturi; Shee, Sujan; Panja, Dibyajyoti; Kundu, Sabuj; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7358–7366; doi:10.1039/c8dt05001e

data_7049373
_publ_section_title
;
 Cooperative Mn(i)-complex catalyzed transfer hydrogenation of ketones and
 imines.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7358
_journal_page_last               7366
_journal_paper_doi               10.1039/c8dt05001e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C17 H13 Br Mn N3 O3'
_chemical_formula_sum            'C17 H13 Br Mn N3 O3'
_chemical_formula_weight         442.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.    2019-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                108.914(5)
_cell_angle_beta                 102.309(5)
_cell_angle_gamma                100.172(5)
_cell_formula_units_Z            2
_cell_length_a                   7.740(5)
_cell_length_b                   10.095(5)
_cell_length_c                   12.203(5)
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.29
_cell_volume                     849.6(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13352
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.794
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.7177.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.389
_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     226
_refine_ls_number_reflns         4206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0210P)^2^+0.4900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3798
_reflns_number_total             4206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05001e2.cif
_cod_data_source_block           12jana_0m
_cod_depositor_comments
'Adding full bibliography for 7049373--7049374.cif.'
_cod_database_code               7049373
_shelx_shelxl_version_number     2016/6
_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:
 N006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C023(H02A,H02B)
2.c Aromatic/amide H refined with riding coordinates:
 N007(H007), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C016(H016), C019(H019), C020(H020), C021(H021)
;
_shelx_res_checksum              40886
_olex2_submission_special_instructions 'No special instructions were received'