Spin-state crossover in photo-catalyzed nitrile dihydroboration via Mn-thiolate cooperation
Elsby, Matthew R.; Oh, Changjin; Son, Mina; Kim, Scott Y. H.; Baik, Mu-Hyun; Baker, R. Tom; Chemical Science 13 (2022) 12550–12559; doi:10.1039/D2SC04339D

data_1567818
_publ_section_title
;
 Spin-state crossover in photo-catalyzed nitrile dihydroboration via
 Mn-thiolate cooperation
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              12550
_journal_page_last               12559
_journal_paper_doi               10.1039/D2SC04339D
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C30 H32 Mn N2 S4'
_chemical_formula_sum            'C30 H32 Mn N2 S4'
_chemical_formula_weight         603.75
_chemical_name_systematic        MnC30N2S4H32
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2756g3
_audit_creation_date             2021-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.259(5)
_cell_angle_beta                 81.481(5)
_cell_angle_gamma                65.401(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3144(19)
_cell_length_b                   11.4859(18)
_cell_length_c                   12.220(2)
_cell_measurement_temperature    203.65
_cell_volume                     1427.1(4)
_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      203.65
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17925
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_min         1.686
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8445. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0481P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4475
_reflns_number_total             6988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04339d2.cif
_cod_data_source_block           k0247_0m_a
_cod_depositor_comments
'Adding full bibliography for 1567818--1567819.cif.'
_cod_database_code               1567818
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C28(H28), C12(H12), C10(H10), C2(H2), C5(H5), C25(H25), C17(H17),
 C3(H3), C4(H4), C11(H11), C20(H20), C18(H18), C26(H26), C19(H19), C27(H27)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C7(H7A,H7B,H7C)
;
_shelx_res_checksum              21194
_olex2_submission_original_sample_id Mn(bis-amido)
_olex2_submission_special_instructions 'No special instructions were received'