The hydroboration of α-diimines
Geier, Stephen J.; Binder, Justin F.; Vogels, Christopher M.; Watanabe, Lara K.; Macdonald, Charles L. B.; Westcott, Stephen A.; New Journal of Chemistry 45 (2021) 14908–14912; doi:10.1039/D1NJ01025E

data_7060566
_publ_section_title
;
 The hydroboration of \a-diimines
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14908
_journal_page_last               14912
_journal_paper_doi               10.1039/D1NJ01025E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38 H46 B2 N2 O4'
_chemical_formula_sum            'C38 H46 B2 N2 O4'
_chemical_formula_weight         616.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.603(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1959(14)
_cell_length_b                   11.5570(6)
_cell_length_c                   22.0519(11)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.084
_cell_measurement_theta_min      3.119
_cell_volume                     7039.0(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0553
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            115455
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.950
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0693 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.9371. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0359P)^2^+5.3308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             7826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01025e2.cif
_cod_data_source_block           mo_SJG930_0m
_cod_depositor_comments
'Adding full bibliography for 7060564--7060566.cif.'
_cod_database_code               7060566
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.963
_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 Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C33(H33), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C22(H12D,H12E,H12F), C26(H16D,H16E,H16F), C25(H16A,H16B,H16C), C23(H12A,H12B,
 H12C), C34(H22A,H22B,H22C), C35(H22D,H22E,H22F), C37(H26D,H26E,H26F), C38(H26A,
 H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'