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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/80/7018058.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7018058
loop_
_publ_author_name
'Xie, Xiaochen'
'Haddow, Mairi F.'
'Mansell, Stephen M.'
'Norman, Nicholas C.'
'Russell, Christopher A.'
_publ_section_title
;
 Diborane(4) compounds with bidentate diamino groups.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2140
_journal_page_last               2147
_journal_paper_doi               10.1039/c2dt11936f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C16 H32 Cl2 Li2 O4, C12 H12 B2 N4'
_chemical_formula_sum            'C28 H44 B2 Cl2 Li2 N4 O4'
_chemical_formula_weight         607.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.594(2)
_cell_angle_beta                 105.241(2)
_cell_angle_gamma                102.205(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6702(3)
_cell_length_b                   9.7473(3)
_cell_length_c                   10.6975(3)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.76
_cell_measurement_theta_min      3.55
_cell_volume                     782.46(5)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23240
_diffrn_reflns_theta_full        32.80
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+0.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4456
_reflns_number_total             5698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11936f.txt
_cod_data_source_block           2bthf
_cod_original_cell_volume        782.46(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018058
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.49087(17) 0.91656(15) 1.00551(15) 0.0166(2) Uani 1 1 d .
N1 N 0.38147(13) 1.08591(11) 0.88110(11) 0.0179(2) Uani 1 1 d .
H1 H 0.3866 1.1728 0.8711 0.021 Uiso 1 1 calc R
N2 N 0.34982(13) 0.79138(11) 0.90159(11) 0.0177(2) Uani 1 1 d .
H2 H 0.3353 0.7006 0.9047 0.021 Uiso 1 1 calc R
C1 C 0.24788(15) 0.95374(13) 0.78505(13) 0.0167(2) Uani 1 1 d .
C2 C 0.23291(15) 0.80889(13) 0.79398(13) 0.0170(2) Uani 1 1 d .
C3 C 0.09766(16) 0.68219(14) 0.69239(13) 0.0202(2) Uani 1 1 d .
H3 H 0.0878 0.5851 0.6970 0.024 Uiso 1 1 calc R
C4 C -0.02326(17) 0.69334(15) 0.58452(14) 0.0226(2) Uani 1 1 d .
H4 H -0.1137 0.6050 0.5162 0.027 Uiso 1 1 calc R
C5 C -0.01041(17) 0.83507(16) 0.57766(14) 0.0225(2) Uani 1 1 d .
H5 H -0.0930 0.8445 0.5053 0.027 Uiso 1 1 calc R
C6 C 0.12332(16) 0.96252(15) 0.67678(13) 0.0200(2) Uani 1 1 d .
H6 H 0.1308 1.0589 0.6711 0.024 Uiso 1 1 calc R
Li1 Li 0.5893(3) 0.4947(2) 0.9027(2) 0.0203(4) Uani 1 1 d .
Cl1 Cl 0.29826(4) 0.41758(3) 0.85209(3) 0.01773(8) Uani 1 1 d .
O1 O 0.65986(12) 0.65449(10) 0.84145(10) 0.02095(18) Uani 1 1 d .
C7 C 0.58718(18) 0.65789(15) 0.70577(14) 0.0236(3) Uani 1 1 d .
H7A H 0.4623 0.6193 0.6724 0.028 Uiso 1 1 calc R
H7B H 0.6253 0.5943 0.6354 0.028 Uiso 1 1 calc R
C8 C 0.64917(16) 0.82539(15) 0.72814(13) 0.0212(2) Uani 1 1 d .
H8A H 0.5643 0.8757 0.7447 0.025 Uiso 1 1 calc R
H8B H 0.6730 0.8351 0.6452 0.025 Uiso 1 1 calc R
C9 C 0.81220(16) 0.89622(15) 0.85980(13) 0.0204(2) Uani 1 1 d .
H9A H 0.9113 0.9346 0.8362 0.024 Uiso 1 1 calc R
H9B H 0.8036 0.9818 0.9351 0.024 Uiso 1 1 calc R
C10 C 0.82689(16) 0.76533(15) 0.90620(14) 0.0213(2) Uani 1 1 d .
H10A H 0.9086 0.7201 0.8739 0.026 Uiso 1 1 calc R
H10B H 0.8648 0.8021 1.0103 0.026 Uiso 1 1 calc R
O2 O 0.64318(12) 0.32047(11) 0.80131(10) 0.02250(19) Uani 1 1 d .
C11 C 0.55776(18) 0.24404(18) 0.65085(15) 0.0301(3) Uani 1 1 d .
H11A H 0.4852 0.2995 0.6155 0.036 Uiso 1 1 calc R
H11B H 0.4869 0.1381 0.6247 0.036 Uiso 1 1 calc R
C12 C 0.6977(2) 0.2446(2) 0.59114(16) 0.0329(3) Uani 1 1 d .
H12A H 0.7416 0.3435 0.5846 0.040 Uiso 1 1 calc R
H12B H 0.6591 0.1608 0.4967 0.040 Uiso 1 1 calc R
C13 C 0.82935(18) 0.22005(17) 0.69955(15) 0.0274(3) Uani 1 1 d .
H13A H 0.8055 0.1101 0.6811 0.033 Uiso 1 1 calc R
H13B H 0.9442 0.2620 0.7003 0.033 Uiso 1 1 calc R
C14 C 0.8108(2) 0.3074(2) 0.83655(16) 0.0343(3) Uani 1 1 d .
H14A H 0.8253 0.2521 0.8998 0.041 Uiso 1 1 calc R
H14B H 0.8971 0.4102 0.8852 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 B1 N1 127.13(11) . 2_677
N2 B1 B1 116.67(14) . 2_677
N1 B1 B1 116.20(14) 2_677 2_677
C1 N1 B1 121.64(10) . 2_677
C1 N1 H1 119.2 . .
B1 N1 H1 119.2 2_677 .
C2 N2 B1 121.54(10) . .
C2 N2 H2 119.2 . .
B1 N2 H2 119.2 . .
N1 C1 C6 119.55(10) . .
N1 C1 C2 122.12(11) . .
C6 C1 C2 118.34(12) . .
C3 C2 N2 119.68(10) . .
C3 C2 C1 118.51(11) . .
N2 C2 C1 121.82(11) . .
C4 C3 C2 122.11(11) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C5 C4 C3 119.31(12) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 119.71(12) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 122.01(11) . .
C5 C6 H6 119.0 . .
C1 C6 H6 119.0 . .
O1 Li1 O2 108.02(11) . .
O1 Li1 Cl1 110.95(10) . 2_667
O2 Li1 Cl1 115.11(10) . 2_667
O1 Li1 Cl1 111.84(10) . .
O2 Li1 Cl1 107.51(10) . .
Cl1 Li1 Cl1 103.36(8) 2_667 .
O1 Li1 Li1 126.05(14) . 2_667
O2 Li1 Li1 125.79(13) . 2_667
Cl1 Li1 Li1 51.72(7) 2_667 2_667
Cl1 Li1 Li1 51.64(7) . 2_667
Li1 Cl1 Li1 76.64(8) 2_667 .
C7 O1 C10 106.50(9) . .
C7 O1 Li1 127.34(11) . .
C10 O1 Li1 123.25(10) . .
O1 C7 C8 105.35(10) . .
O1 C7 H7A 110.7 . .
C8 C7 H7A 110.7 . .
O1 C7 H7B 110.7 . .
C8 C7 H7B 110.7 . .
H7A C7 H7B 108.8 . .
C7 C8 C9 104.38(10) . .
C7 C8 H8A 110.9 . .
C9 C8 H8A 110.9 . .
C7 C8 H8B 110.9 . .
C9 C8 H8B 110.9 . .
H8A C8 H8B 108.9 . .
C10 C9 C8 104.59(10) . .
C10 C9 H9A 110.8 . .
C8 C9 H9A 110.8 . .
C10 C9 H9B 110.8 . .
C8 C9 H9B 110.8 . .
H9A C9 H9B 108.9 . .
O1 C10 C9 105.56(10) . .
O1 C10 H10A 110.6 . .
C9 C10 H10A 110.6 . .
O1 C10 H10B 110.6 . .
C9 C10 H10B 110.6 . .
H10A C10 H10B 108.8 . .
C11 O2 C14 108.69(10) . .
C11 O2 Li1 118.71(10) . .
C14 O2 Li1 123.79(11) . .
O2 C11 C12 104.85(11) . .
O2 C11 H11A 110.8 . .
C12 C11 H11A 110.8 . .
O2 C11 H11B 110.8 . .
C12 C11 H11B 110.8 . .
H11A C11 H11B 108.9 . .
C11 C12 C13 101.92(12) . .
C11 C12 H12A 111.4 . .
C13 C12 H12A 111.4 . .
C11 C12 H12B 111.4 . .
C13 C12 H12B 111.4 . .
H12A C12 H12B 109.3 . .
C14 C13 C12 102.71(11) . .
C14 C13 H13A 111.2 . .
C12 C13 H13A 111.2 . .
C14 C13 H13B 111.2 . .
C12 C13 H13B 111.2 . .
H13A C13 H13B 109.1 . .
O2 C14 C13 107.10(11) . .
O2 C14 H14A 110.3 . .
C13 C14 H14A 110.3 . .
O2 C14 H14B 110.3 . .
C13 C14 H14B 110.3 . .
H14A C14 H14B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N2 1.4175(18) .
B1 N1 1.4216(17) 2_677
B1 B1 1.646(2) 2_677
N1 C1 1.3987(16) .
N1 B1 1.4216(17) 2_677
N1 H1 0.8800 .
N2 C2 1.4025(15) .
N2 H2 0.8800 .
C1 C6 1.3999(17) .
C1 C2 1.4264(16) .
C2 C3 1.3940(18) .
C3 C4 1.3909(18) .
C3 H3 0.9500 .
C4 C5 1.3893(18) .
C4 H4 0.9500 .
C5 C6 1.3844(19) .
C5 H5 0.9500 .
C6 H6 0.9500 .
Li1 O1 1.920(2) .
Li1 O2 1.925(2) .
Li1 Cl1 2.331(2) 2_667
Li1 Cl1 2.334(2) .
Li1 Li1 2.892(4) 2_667
Cl1 Li1 2.331(2) 2_667
O1 C7 1.4366(15) .
O1 C10 1.4416(15) .
C7 C8 1.5244(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.5424(18) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.5264(17) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O2 C11 1.4386(17) .
O2 C14 1.4457(17) .
C11 C12 1.512(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.517(2) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.512(2) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 B1 N2 C2 -179.54(11) 2_677 .
B1 B1 N2 C2 0.69(19) 2_677 .
B1 N1 C1 C6 178.71(11) 2_677 .
B1 N1 C1 C2 -0.80(17) 2_677 .
B1 N2 C2 C3 178.83(11) . .
B1 N2 C2 C1 -1.25(17) . .
N1 C1 C2 C3 -178.77(11) . .
C6 C1 C2 C3 1.71(17) . .
N1 C1 C2 N2 1.31(17) . .
C6 C1 C2 N2 -178.21(11) . .
N2 C2 C3 C4 179.09(11) . .
C1 C2 C3 C4 -0.83(18) . .
C2 C3 C4 C5 -0.47(19) . .
C3 C4 C5 C6 0.86(19) . .
C4 C5 C6 C1 0.07(19) . .
N1 C1 C6 C5 179.10(11) . .
C2 C1 C6 C5 -1.37(18) . .
O1 Li1 Cl1 Li1 -119.42(14) . 2_667
O2 Li1 Cl1 Li1 122.16(13) . 2_667
Cl1 Li1 Cl1 Li1 0.0 2_667 2_667
O2 Li1 O1 C7 69.35(16) . .
Cl1 Li1 O1 C7 -163.60(10) 2_667 .
Cl1 Li1 O1 C7 -48.76(16) . .
Li1 Li1 O1 C7 -106.40(18) 2_667 .
O2 Li1 O1 C10 -88.69(14) . .
Cl1 Li1 O1 C10 38.36(15) 2_667 .
Cl1 Li1 O1 C10 153.20(10) . .
Li1 Li1 O1 C10 95.56(18) 2_667 .
C10 O1 C7 C8 -37.19(13) . .
Li1 O1 C7 C8 161.85(11) . .
O1 C7 C8 C9 23.48(13) . .
C7 C8 C9 C10 -2.29(13) . .
C7 O1 C10 C9 35.64(13) . .
Li1 O1 C10 C9 -162.42(11) . .
C8 C9 C10 O1 -19.57(13) . .
O1 Li1 O2 C11 -65.18(15) . .
Cl1 Li1 O2 C11 170.23(10) 2_667 .
Cl1 Li1 O2 C11 55.68(14) . .
Li1 Li1 O2 C11 110.60(17) 2_667 .
O1 Li1 O2 C14 78.55(15) . .
Cl1 Li1 O2 C14 -46.04(16) 2_667 .
Cl1 Li1 O2 C14 -160.59(11) . .
Li1 Li1 O2 C14 -105.67(18) 2_667 .
C14 O2 C11 C12 -23.97(16) . .
Li1 O2 C11 C12 124.76(13) . .
O2 C11 C12 C13 37.14(16) . .
C11 C12 C13 C14 -35.67(16) . .
C11 O2 C14 C13 0.85(17) . .
Li1 O2 C14 C13 -145.94(12) . .
C12 C13 C14 O2 22.32(17) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157784
