Reactions of 1,1- and 1,2-bis-boranes with a protic diamine and hydrazine.
Yeung, Jason; Yeganeh-Salman, Amir; Miao, Linkun; Stephan, Douglas W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18727–18735; doi:10.1039/d4dt02704c

data_7717307
_publ_section_title
;
 Reactions of 1,1- and 1,2-bis-boranes with a protic diamine and
 hydrazine.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18727
_journal_page_last               18735
_journal_paper_doi               10.1039/d4dt02704c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C H2 Cl2), C38 H16 B2 F20 N2'
_chemical_formula_sum            'C40 H20 B2 Cl4 F20 N2'
_chemical_formula_weight         1072.045
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-09-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.044(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6514(13)
_cell_length_b                   22.8589(15)
_cell_length_c                   14.2902(11)
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.36
_cell_volume                     4103.5(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.9570
_diffrn_measured_fraction_theta_max 0.9570
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_Laue_measured_fraction_full 0.9570
_diffrn_reflns_Laue_measured_fraction_max 0.9570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36922
_diffrn_reflns_point_group_measured_fraction_full 0.9570
_diffrn_reflns_point_group_measured_fraction_max 0.9570
_diffrn_reflns_theta_full        24.9971
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       rods
_exptl_crystal_F_000             2132.443
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.4824
_refine_diff_density_min         -1.2698
_refine_diff_density_rms         0.2796
_refine_ls_d_res_high            0.8410
_refine_ls_d_res_low             11.6400
_refine_ls_goodness_of_fit_ref   1.0988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0988
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.1059
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^+9.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2748
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -16
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -8
_reflns_number_gt                3978
_reflns_number_total             6917
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt02704c2.cif
_cod_data_source_block           FIN_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7717302--7717308.cif.'
_cod_database_code               7717307
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C39(H39a,H39b), C40(H40a,H40b), N1(H1a,H1b)
2.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C34(H34), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32)
;
_olex2_submission_special_instructions 'No special instructions were received'