#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306518.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_4306518
loop_
_publ_author_name
'Andrea M. Corrente'
'Tristram Chivers'
_publ_contact_author_address
;
Department of Chemistry
University of Calgary, Calgary, Alberta 
T2N 1N4, Canada
;
_publ_contact_author_name        'Prof. T. Chivers'
_publ_section_title
;
Boraguanidinates: Synthesis, X-ray Structures, and Reactions of
{Li2[iPr2NB(NDipp)2]}2 with p-Block and Group 12 Element Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10073
_journal_page_last               10080
_journal_paper_doi               10.1021/ic801336t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H54 B N3'
_chemical_formula_sum            'C36 H54 B N3'
_chemical_formula_weight         539.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.744(2)
_cell_length_b                   28.035(6)
_cell_length_c                   11.875(2)
_cell_measurement_reflns_used    42938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.99
_cell_volume                     3314.5(13)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω 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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42938
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski and Minor 1997)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²+1.4838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                4016
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801336t_si_001_4.cif
_cod_data_source_block           Compound8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3314.3(11)
_cod_database_code               4306518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3920(2) 0.14068(8) 0.5082(2) 0.0285(5) Uani 1 1 d . . .
N1 N 0.32170(16) 0.14592(6) 0.38072(14) 0.0328(4) Uani 1 1 d . . .
H1A H 0.3148 0.1753 0.3528 0.039 Uiso 1 1 calc R . .
N2 N 0.41206(15) 0.09449(6) 0.56263(14) 0.0299(4) Uani 1 1 d . . .
H2A H 0.3765 0.0699 0.5155 0.036 Uiso 1 1 calc R . .
N3 N 0.44323(16) 0.18139(6) 0.58339(14) 0.0333(4) Uani 1 1 d . . .
H3A H 0.4741 0.1763 0.6623 0.040 Uiso 1 1 calc R . .
C1 C 0.26052(19) 0.10970(7) 0.29173(16) 0.0308(5) Uani 1 1 d . . .
C2 C 0.33453(19) 0.08881(8) 0.22881(17) 0.0344(5) Uani 1 1 d . . .
C3 C 0.2682(2) 0.05823(8) 0.13223(19) 0.0431(6) Uani 1 1 d . . .
H3B H 0.3161 0.0444 0.0875 0.052 Uiso 1 1 calc R . .
C4 C 0.1341(2) 0.04778(9) 0.1009(2) 0.0470(6) Uani 1 1 d . . .
H4A H 0.0889 0.0285 0.0318 0.056 Uiso 1 1 calc R . .
C5 C 0.0657(2) 0.06525(9) 0.1692(2) 0.0458(6) Uani 1 1 d . . .
H5A H -0.0251 0.0561 0.1499 0.055 Uiso 1 1 calc R . .
C6 C 0.12692(19) 0.09604(8) 0.26632(18) 0.0375(5) Uani 1 1 d . . .
C7 C 0.0493(2) 0.11363(9) 0.3425(2) 0.0465(6) Uani 1 1 d . . .
H7A H 0.1139 0.1312 0.4139 0.056 Uiso 1 1 calc R . .
C8 C -0.0603(3) 0.14820(13) 0.2719(3) 0.0869(11) Uani 1 1 d . . .
H8A H -0.0209 0.1748 0.2431 0.130 Uiso 1 1 calc R . .
H8B H -0.1045 0.1604 0.3247 0.130 Uiso 1 1 calc R . .
H8C H -0.1264 0.1318 0.2022 0.130 Uiso 1 1 calc R . .
C9 C -0.0082(3) 0.07246(12) 0.3912(3) 0.0801(9) Uani 1 1 d . . .
H9A H 0.0642 0.0504 0.4361 0.120 Uiso 1 1 calc R . .
H9B H -0.0757 0.0556 0.3233 0.120 Uiso 1 1 calc R . .
H9C H -0.0500 0.0849 0.4457 0.120 Uiso 1 1 calc R . .
C10 C 0.4839(2) 0.09857(8) 0.26467(19) 0.0398(5) Uani 1 1 d . . .
H10A H 0.5202 0.1084 0.3520 0.048 Uiso 1 1 calc R . .
C11 C 0.5078(2) 0.13977(9) 0.1917(2) 0.0543(6) Uani 1 1 d . . .
H11A H 0.4689 0.1690 0.2097 0.081 Uiso 1 1 calc R . .
H11B H 0.4653 0.1326 0.1047 0.081 Uiso 1 1 calc R . .
H11C H 0.6046 0.1442 0.2136 0.081 Uiso 1 1 calc R . .
C12 C 0.5624(2) 0.05449(9) 0.2536(2) 0.0522(6) Uani 1 1 d . . .
H12A H 0.5403 0.0275 0.2953 0.078 Uiso 1 1 calc R . .
H12B H 0.6589 0.0611 0.2908 0.078 Uiso 1 1 calc R . .
H12C H 0.5383 0.0466 0.1676 0.078 Uiso 1 1 calc R . .
C13 C 0.48645(18) 0.08556(7) 0.68942(17) 0.0295(4) Uani 1 1 d . . .
C14 C 0.62639(19) 0.07768(7) 0.73045(18) 0.0323(5) Uani 1 1 d . . .
C15 C 0.6964(2) 0.06961(8) 0.85401(19) 0.0399(5) Uani 1 1 d . . .
H15A H 0.7906 0.0644 0.8833 0.048 Uiso 1 1 calc R . .
C16 C 0.6320(2) 0.06899(9) 0.9346(2) 0.0455(6) Uani 1 1 d . . .
H16A H 0.6815 0.0632 1.0184 0.055 Uiso 1 1 calc R . .
C17 C 0.4959(2) 0.07677(9) 0.89357(19) 0.0453(6) Uani 1 1 d . . .
H17A H 0.4522 0.0762 0.9498 0.054 Uiso 1 1 calc R . .
C18 C 0.4204(2) 0.08552(8) 0.77105(18) 0.0368(5) Uani 1 1 d . . .
C19 C 0.69806(19) 0.07604(8) 0.64220(19) 0.0366(5) Uani 1 1 d . . .
H19A H 0.6482 0.0974 0.5724 0.044 Uiso 1 1 calc R . .
C20 C 0.6936(3) 0.02574(9) 0.5920(2) 0.0552(7) Uani 1 1 d . . .
H20A H 0.5999 0.0156 0.5518 0.083 Uiso 1 1 calc R . .
H20B H 0.7404 0.0038 0.6587 0.083 Uiso 1 1 calc R . .
H20C H 0.7376 0.0255 0.5331 0.083 Uiso 1 1 calc R . .
C21 C 0.8429(2) 0.09349(11) 0.6963(2) 0.0611(7) Uani 1 1 d . . .
H21A H 0.8461 0.1246 0.7350 0.092 Uiso 1 1 calc R . .
H21B H 0.8783 0.0966 0.6317 0.092 Uiso 1 1 calc R . .
H21C H 0.8975 0.0705 0.7571 0.092 Uiso 1 1 calc R . .
C22 C 0.2697(2) 0.09342(9) 0.7295(2) 0.0437(6) Uani 1 1 d . . .
H22A H 0.2373 0.1071 0.6457 0.052 Uiso 1 1 calc R . .
C23 C 0.2000(2) 0.04594(10) 0.7234(3) 0.0764(9) Uani 1 1 d . . .
H23A H 0.2209 0.0246 0.6675 0.115 Uiso 1 1 calc R . .
H23B H 0.1027 0.0510 0.6941 0.115 Uiso 1 1 calc R . .
H23C H 0.2313 0.0315 0.8045 0.115 Uiso 1 1 calc R . .
C24 C 0.2320(3) 0.12815(10) 0.8108(3) 0.0657(8) Uani 1 1 d . . .
H24A H 0.2843 0.1576 0.8203 0.098 Uiso 1 1 calc R . .
H24B H 0.2516 0.1136 0.8906 0.098 Uiso 1 1 calc R . .
H24C H 0.1360 0.1356 0.7734 0.098 Uiso 1 1 calc R . .
C25 C 0.4506(2) 0.22971(7) 0.54607(18) 0.0390(5) Uani 1 1 d . . .
C26 C 0.3353(2) 0.25852(8) 0.5083(2) 0.0482(6) Uani 1 1 d . . .
C27 C 0.3485(3) 0.30563(9) 0.4740(2) 0.0690(8) Uani 1 1 d . . .
H27A H 0.2716 0.3257 0.4459 0.083 Uiso 1 1 calc R . .
C28 C 0.4708(4) 0.32331(11) 0.4803(3) 0.0787(10) Uani 1 1 d . . .
H28A H 0.4778 0.3555 0.4584 0.094 Uiso 1 1 calc R . .
C29 C 0.5816(4) 0.29478(10) 0.5180(3) 0.0709(9) Uani 1 1 d . . .
H29A H 0.6653 0.3075 0.5223 0.085 Uiso 1 1 calc R . .
C30 C 0.5747(3) 0.24740(9) 0.5502(2) 0.0510(6) Uani 1 1 d . . .
C31 C 0.2040(2) 0.24080(9) 0.5121(2) 0.0542(7) Uani 1 1 d . . .
H31A H 0.1991 0.2057 0.4961 0.065 Uiso 1 1 calc R . .
C32 C 0.0791(3) 0.26357(15) 0.4165(4) 0.1107(14) Uani 1 1 d . . .
H32A H 0.0798 0.2580 0.3353 0.166 Uiso 1 1 calc R . .
H32B H 0.0794 0.2980 0.4313 0.166 Uiso 1 1 calc R . .
H32C H -0.0018 0.2493 0.4218 0.166 Uiso 1 1 calc R . .
C33 C 0.2022(3) 0.24810(12) 0.6385(3) 0.0762(9) Uani 1 1 d . . .
H33A H 0.2797 0.2319 0.6985 0.114 Uiso 1 1 calc R . .
H33B H 0.1192 0.2348 0.6415 0.114 Uiso 1 1 calc R . .
H33C H 0.2067 0.2823 0.6569 0.114 Uiso 1 1 calc R . .
C34 C 0.6991(2) 0.21623(10) 0.5862(3) 0.0597(7) Uani 1 1 d . . .
H34A H 0.6806 0.1873 0.6268 0.072 Uiso 1 1 calc R . .
C35 C 0.7222(4) 0.19905(19) 0.4763(3) 0.1315(19) Uani 1 1 d . . .
H35A H 0.6421 0.1821 0.4224 0.197 Uiso 1 1 calc R . .
H35B H 0.7994 0.1774 0.5013 0.197 Uiso 1 1 calc R . .
H35C H 0.7400 0.2264 0.4331 0.197 Uiso 1 1 calc R . .
C36 C 0.8251(3) 0.23865(12) 0.6755(3) 0.0891(11) Uani 1 1 d . . .
H36A H 0.8970 0.2148 0.7024 0.134 Uiso 1 1 calc R . .
H36B H 0.8078 0.2505 0.7458 0.134 Uiso 1 1 calc R . .
H36C H 0.8525 0.2652 0.6363 0.134 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'
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
_geom_angle_publ_flag
N1 B1 N3 120.61(19) . . ?
N1 B1 N2 120.35(18) . . ?
N3 B1 N2 119.04(18) . . ?
B1 N1 C1 128.58(17) . . ?
B1 N2 C13 124.24(16) . . ?
B1 N3 C25 127.91(17) . . ?
C6 C1 C2 120.56(18) . . ?
C6 C1 N1 119.97(17) . . ?
C2 C1 N1 119.46(17) . . ?
C3 C2 C1 118.46(18) . . ?
C3 C2 C10 119.98(19) . . ?
C1 C2 C10 121.56(18) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 120.1(2) . . ?
C4 C5 C6 121.3(2) . . ?
C5 C6 C1 118.26(19) . . ?
C5 C6 C7 119.91(19) . . ?
C1 C6 C7 121.83(19) . . ?
C8 C7 C9 110.8(2) . . ?
C8 C7 C6 111.3(2) . . ?
C9 C7 C6 111.8(2) . . ?
C2 C10 C11 111.26(18) . . ?
C2 C10 C12 112.84(19) . . ?
C11 C10 C12 110.33(18) . . ?
C18 C13 C14 120.77(18) . . ?
C18 C13 N2 119.92(17) . . ?
C14 C13 N2 119.30(17) . . ?
C15 C14 C13 118.17(19) . . ?
C15 C14 C19 120.63(17) . . ?
C13 C14 C19 121.16(17) . . ?
C16 C15 C14 121.39(19) . . ?
C17 C16 C15 119.9(2) . . ?
C16 C17 C18 121.4(2) . . ?
C17 C18 C13 118.37(18) . . ?
C17 C18 C22 119.59(19) . . ?
C13 C18 C22 122.03(18) . . ?
C14 C19 C21 113.72(18) . . ?
C14 C19 C20 110.42(18) . . ?
C21 C19 C20 109.81(19) . . ?
C23 C22 C18 109.55(19) . . ?
C23 C22 C24 110.3(2) . . ?
C18 C22 C24 112.98(19) . . ?
C26 C25 C30 121.3(2) . . ?
C26 C25 N3 119.8(2) . . ?
C30 C25 N3 118.9(2) . . ?
C25 C26 C27 117.5(2) . . ?
C25 C26 C31 121.5(2) . . ?
C27 C26 C31 120.9(2) . . ?
C28 C27 C26 121.3(3) . . ?
C29 C28 C27 120.2(3) . . ?
C28 C29 C30 121.3(3) . . ?
C29 C30 C25 118.4(3) . . ?
C29 C30 C34 119.6(2) . . ?
C25 C30 C34 122.0(2) . . ?
C26 C31 C33 110.0(2) . . ?
C26 C31 C32 114.1(3) . . ?
C33 C31 C32 110.0(3) . . ?
C35 C34 C36 110.4(3) . . ?
C35 C34 C30 110.9(3) . . ?
C36 C34 C30 114.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.423(3) . ?
B1 N3 1.426(3) . ?
B1 N2 1.427(3) . ?
N1 C1 1.434(2) . ?
N2 C13 1.437(2) . ?
N3 C25 1.437(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.394(3) . ?
C2 C10 1.522(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.524(3) . ?
C7 C8 1.512(4) . ?
C7 C9 1.522(4) . ?
C10 C11 1.523(3) . ?
C10 C12 1.529(3) . ?
C13 C18 1.400(3) . ?
C13 C14 1.413(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.516(3) . ?
C15 C16 1.375(3) . ?
C16 C17 1.374(3) . ?
C17 C18 1.396(3) . ?
C18 C22 1.521(3) . ?
C19 C21 1.524(3) . ?
C19 C20 1.525(3) . ?
C22 C23 1.515(4) . ?
C22 C24 1.528(3) . ?
C25 C26 1.403(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.405(3) . ?
C26 C31 1.512(4) . ?
C27 C28 1.380(4) . ?
C28 C29 1.362(4) . ?
C29 C30 1.392(4) . ?
C30 C34 1.518(4) . ?
C31 C33 1.522(4) . ?
C31 C32 1.534(4) . ?
C34 C35 1.496(4) . ?
C34 C36 1.508(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660825
2 PubChem 139128550
