#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:48:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179765 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/61/7006136.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_7006136
loop_
_publ_author_name
'Pierce, Glesni A.'
'Coombs, Natalie D.'
'Willock, David J.'
'Day, Joanna K.'
'Stasch, Andreas'
'Aldridge, Simon'
_publ_section_title
;
 Insertion reactions of dicyclohexylcarbodiimide with aminoboranes,
 -boryls and -borylenes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4405
_journal_page_last               4412
_journal_paper_doi               10.1039/b709249k
_journal_year                    2007
_chemical_formula_sum            'C25 H44 B Cl2 N3'
_chemical_formula_weight         468.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.981(3)
_cell_length_b                   16.321(3)
_cell_length_c                   12.556(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2586.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4812
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0427
_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)+(0.0376P)²+1.5423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                1947
_reflns_number_total             2533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709249k.txt
_cod_data_source_block           asSA23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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        2586.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cl1 Cl 0.09680(4) 0.38864(3) 0.34366(4) 0.03182(17) Uani 1 1 d . . .
N1 N -0.04622(11) 0.52532(9) 0.30778(12) 0.0224(3) Uani 1 1 d . . .
C1 C 0.0000 0.57813(15) 0.2500 0.0214(6) Uani 1 2 d S . .
B1 B 0.0000 0.45483(18) 0.2500 0.0258(7) Uani 1 2 d S . .
N2 N 0.0000 0.66074(12) 0.2500 0.0237(5) Uani 1 2 d S . .
C2 C -0.14670(14) 0.53457(11) 0.34121(14) 0.0225(4) Uani 1 1 d . . .
H2 H -0.1383 0.5815 0.3938 0.027 Uiso 1 1 calc R . .
C3 C -0.23960(15) 0.55441(12) 0.24573(15) 0.0280(4) Uani 1 1 d . . .
H3A H -0.2240 0.6050 0.2089 0.034 Uiso 1 1 calc R . .
H3B H -0.2497 0.5092 0.1917 0.034 Uiso 1 1 calc R . .
C4 C -0.34052(15) 0.56620(12) 0.28575(17) 0.0341(5) Uani 1 1 d . . .
H4A H -0.4005 0.5772 0.2225 0.041 Uiso 1 1 calc R . .
H4B H -0.3323 0.6141 0.3354 0.041 Uiso 1 1 calc R . .
C5 C -0.36444(16) 0.49016(12) 0.34611(16) 0.0319(5) Uani 1 1 d . . .
H5A H -0.3800 0.4436 0.2943 0.038 Uiso 1 1 calc R . .
H5B H -0.4279 0.5002 0.3752 0.038 Uiso 1 1 calc R . .
C6 C -0.27104(15) 0.46833(13) 0.44010(16) 0.0312(5) Uani 1 1 d . . .
H6A H -0.2614 0.5120 0.4963 0.037 Uiso 1 1 calc R . .
H6B H -0.2867 0.4166 0.4744 0.037 Uiso 1 1 calc R . .
C7 C -0.16890(15) 0.45833(12) 0.40169(15) 0.0280(4) Uani 1 1 d . . .
H7A H -0.1093 0.4485 0.4657 0.034 Uiso 1 1 calc R . .
H7B H -0.1749 0.4102 0.3526 0.034 Uiso 1 1 calc R . .
C8 C -0.01032(14) 0.70294(11) 0.35235(16) 0.0275(4) Uani 1 1 d . . .
H8 H -0.0306 0.6589 0.3990 0.033 Uiso 1 1 calc R . .
C9 C -0.09943(16) 0.76585(12) 0.33698(16) 0.0323(5) Uani 1 1 d . . .
H9A H -0.1664 0.7408 0.2959 0.039 Uiso 1 1 calc R . .
H9B H -0.0829 0.8128 0.2939 0.039 Uiso 1 1 calc R . .
C10 C -0.11264(16) 0.79582(14) 0.44820(18) 0.0398(5) Uani 1 1 d . . .
H10A H -0.1665 0.8399 0.4368 0.048 Uiso 1 1 calc R . .
H10B H -0.1389 0.7501 0.4865 0.048 Uiso 1 1 calc R . .
C11 C -0.01024(17) 0.82782(13) 0.51961(17) 0.0387(5) Uani 1 1 d . . .
H11A H -0.0213 0.8410 0.5931 0.046 Uiso 1 1 calc R . .
H11B H 0.0100 0.8790 0.4874 0.046 Uiso 1 1 calc R . .
C12 C 0.07897(15) 0.76613(12) 0.53108(15) 0.0321(5) Uani 1 1 d . . .
H12A H 0.0633 0.7181 0.5727 0.039 Uiso 1 1 calc R . .
H12B H 0.1456 0.7912 0.5731 0.039 Uiso 1 1 calc R . .
C13 C 0.09405(15) 0.73784(13) 0.42002(16) 0.0337(5) Uani 1 1 d . . .
H13A H 0.1499 0.6953 0.4304 0.040 Uiso 1 1 calc R . .
H13B H 0.1167 0.7846 0.3808 0.040 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'
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
_geom_angle_publ_flag
C1 N1 C2 128.48(14) . . ?
C1 N1 B1 87.33(14) . . ?
C2 N1 B1 132.49(14) . . ?
N2 C1 N1 129.55(10) . . ?
N2 C1 N1 129.55(10) . 2 ?
N1 C1 N1 100.9(2) . 2 ?
N2 C1 B1 180.000(1) . . ?
N1 C1 B1 50.45(10) . . ?
N1 C1 B1 50.45(10) 2 . ?
N1 B1 N1 84.44(18) 2 . ?
N1 B1 Cl1 114.43(6) 2 2 ?
N1 B1 Cl1 116.69(6) . 2 ?
N1 B1 Cl1 116.69(6) 2 . ?
N1 B1 Cl1 114.43(6) . . ?
Cl1 B1 Cl1 108.75(16) 2 . ?
N1 B1 C1 42.22(9) 2 . ?
N1 B1 C1 42.22(9) . . ?
Cl1 B1 C1 125.63(8) 2 . ?
Cl1 B1 C1 125.63(8) . . ?
C1 N2 C8 117.51(10) . . ?
C1 N2 C8 117.51(10) . 2 ?
C8 N2 C8 125.0(2) . 2 ?
N1 C2 C7 110.08(14) . . ?
N1 C2 C3 112.94(14) . . ?
C7 C2 C3 111.07(15) . . ?
C4 C3 C2 110.58(15) . . ?
C3 C4 C5 110.65(16) . . ?
C4 C5 C6 110.98(16) . . ?
C7 C6 C5 111.98(16) . . ?
C2 C7 C6 110.57(16) . . ?
N2 C8 C9 114.84(15) . . ?
N2 C8 C13 113.84(14) . . ?
C9 C8 C13 111.50(16) . . ?
C8 C9 C10 110.11(16) . . ?
C11 C10 C9 112.47(17) . . ?
C10 C11 C12 111.91(17) . . ?
C11 C12 C13 111.88(16) . . ?
C12 C13 C8 109.53(16) . . ?
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
Cl1 B1 1.8544(19) . ?
N1 C1 1.354(2) . ?
N1 C2 1.468(2) . ?
N1 B1 1.554(3) . ?
C1 N2 1.348(3) . ?
C1 N1 1.354(2) 2 ?
C1 B1 2.012(4) . ?
B1 N1 1.553(3) 2 ?
B1 Cl1 1.8544(19) 2 ?
N2 C8 1.491(2) . ?
N2 C8 1.491(2) 2 ?
C2 C7 1.520(3) . ?
C2 C3 1.524(2) . ?
C3 C4 1.521(3) . ?
C4 C5 1.523(3) . ?
C5 C6 1.524(3) . ?
C6 C7 1.522(3) . ?
C8 C9 1.525(3) . ?
C8 C13 1.531(3) . ?
C9 C10 1.527(3) . ?
C10 C11 1.512(3) . ?
C11 C12 1.516(3) . ?
C12 C13 1.524(3) . ?
