#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/33/7003320.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_7003320
loop_
_publ_author_name
'Chiu, Ching-Wen'
'Gabbaï, François P.'
_publ_section_title
;
 Cyanide ion complexation by a cationic borane
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              814
_journal_page_last               817
_journal_paper_doi               10.1039/b715534d
_journal_year                    2008
_chemical_formula_moiety         1-{Mes2B}-8-{CH2NMe2}-C10H6
_chemical_formula_sum            'C31 H36 B N'
_chemical_formula_weight         433.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.6200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8202(13)
_cell_length_b                   10.2595(8)
_cell_length_c                   17.3207(14)
_cell_measurement_temperature    163(2)
_cell_volume                     2513.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      163(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12734
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9734
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0639
_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)+(0.0000P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3319
_reflns_number_total             4544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715534d.txt
_cod_data_source_block           cc1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2513.3(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7003320
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
B B 0.30835(19) 0.3577(3) 0.18956(17) 0.0296(6) Uani 1 1 d . . .
N N 0.12407(17) 0.7072(2) 0.10352(14) 0.0464(6) Uani 1 1 d . . .
C1 C 0.32154(16) 0.4131(2) 0.11120(14) 0.0305(5) Uani 1 1 d . . .
C2 C 0.40367(17) 0.3676(2) 0.11061(15) 0.0335(5) Uani 1 1 d . . .
H2A H 0.4528 0.3363 0.1632 0.040 Uiso 1 1 calc R . .
C3 C 0.41816(18) 0.3653(3) 0.03627(16) 0.0385(6) Uani 1 1 d . . .
H3A H 0.4755 0.3324 0.0389 0.046 Uiso 1 1 calc R . .
C4 C 0.34880(18) 0.4108(2) -0.03970(16) 0.0381(6) Uani 1 1 d . . .
H4A H 0.3563 0.4043 -0.0910 0.046 Uiso 1 1 calc R . .
C5 C 0.19562(18) 0.5163(3) -0.12250(16) 0.0399(6) Uani 1 1 d . . .
H5A H 0.2044 0.5095 -0.1731 0.048 Uiso 1 1 calc R . .
C6 C 0.11563(19) 0.5727(3) -0.12681(16) 0.0434(6) Uani 1 1 d . . .
H6A H 0.0680 0.6030 -0.1806 0.052 Uiso 1 1 calc R . .
C7 C 0.10397(18) 0.5860(3) -0.05143(16) 0.0393(6) Uani 1 1 d . . .
H7A H 0.0485 0.6271 -0.0550 0.047 Uiso 1 1 calc R . .
C8 C 0.17058(17) 0.5412(2) 0.02758(15) 0.0324(5) Uani 1 1 d . . .
C9 C 0.25194(16) 0.4738(2) 0.03284(15) 0.0310(5) Uani 1 1 d . . .
C10 C 0.26563(17) 0.4677(2) -0.04306(15) 0.0346(5) Uani 1 1 d . . .
C11 C 0.21456(16) 0.2873(2) 0.17716(14) 0.0290(5) Uani 1 1 d . . .
C12 C 0.18000(16) 0.2998(2) 0.23977(14) 0.0293(5) Uani 1 1 d . . .
C13 C 0.09863(16) 0.2351(2) 0.22946(15) 0.0333(5) Uani 1 1 d . . .
H13A H 0.0765 0.2463 0.2718 0.040 Uiso 1 1 calc R . .
C14 C 0.04841(16) 0.1544(2) 0.15912(16) 0.0345(6) Uani 1 1 d . . .
C15 C 0.08265(16) 0.1407(2) 0.09880(15) 0.0340(5) Uani 1 1 d . . .
H15A H 0.0494 0.0856 0.0505 0.041 Uiso 1 1 calc R . .
C16 C 0.16330(16) 0.2036(2) 0.10557(15) 0.0322(5) Uani 1 1 d . . .
C17 C 0.22733(17) 0.3862(2) 0.31872(15) 0.0353(6) Uani 1 1 d . . .
H17A H 0.1925 0.3810 0.3533 0.053 Uiso 1 1 calc R . .
H17B H 0.2276 0.4765 0.3004 0.053 Uiso 1 1 calc R . .
H17C H 0.2925 0.3568 0.3535 0.053 Uiso 1 1 calc R . .
C18 C -0.04084(18) 0.0869(3) 0.14822(18) 0.0445(6) Uani 1 1 d . . .
H18A H -0.0661 0.0348 0.0952 0.067 Uiso 1 1 calc R . .
H18B H -0.0877 0.1522 0.1445 0.067 Uiso 1 1 calc R . .
H18C H -0.0268 0.0298 0.1978 0.067 Uiso 1 1 calc R . .
C19 C 0.19354(19) 0.1734(3) 0.03622(16) 0.0408(6) Uani 1 1 d . . .
H19A H 0.1476 0.1142 -0.0064 0.061 Uiso 1 1 calc R . .
H19B H 0.2560 0.1319 0.0624 0.061 Uiso 1 1 calc R . .
H19C H 0.1967 0.2544 0.0076 0.061 Uiso 1 1 calc R . .
C21 C 0.40031(16) 0.3512(2) 0.27960(14) 0.0302(5) Uani 1 1 d . . .
C22 C 0.44575(17) 0.4647(2) 0.32480(15) 0.0333(5) Uani 1 1 d . . .
C23 C 0.52756(17) 0.4543(3) 0.40354(15) 0.0377(6) Uani 1 1 d . . .
H23A H 0.5562 0.5315 0.4346 0.045 Uiso 1 1 calc R . .
C24 C 0.56789(17) 0.3347(3) 0.43730(15) 0.0389(6) Uani 1 1 d . . .
C25 C 0.52423(17) 0.2233(3) 0.39142(15) 0.0350(6) Uani 1 1 d . . .
H25A H 0.5517 0.1407 0.4131 0.042 Uiso 1 1 calc R . .
C26 C 0.44065(16) 0.2292(2) 0.31389(14) 0.0313(5) Uani 1 1 d . . .
C27 C 0.40737(18) 0.5980(2) 0.29166(17) 0.0396(6) Uani 1 1 d . . .
H27A H 0.4484 0.6641 0.3318 0.059 Uiso 1 1 calc R . .
H27B H 0.3435 0.6060 0.2869 0.059 Uiso 1 1 calc R . .
H27C H 0.4052 0.6109 0.2347 0.059 Uiso 1 1 calc R . .
C28 C 0.65668(19) 0.3264(3) 0.52236(16) 0.0493(7) Uani 1 1 d . . .
H28A H 0.6751 0.2348 0.5359 0.074 Uiso 1 1 calc R . .
H28B H 0.6445 0.3645 0.5683 0.074 Uiso 1 1 calc R . .
H28C H 0.7079 0.3743 0.5179 0.074 Uiso 1 1 calc R . .
C29 C 0.39873(12) 0.10341(17) 0.26689(11) 0.0351(6) Uani 1 1 d . . .
H29A H 0.4364 0.0297 0.3009 0.053 Uiso 1 1 calc R . .
H29B H 0.3990 0.1042 0.2104 0.053 Uiso 1 1 calc R . .
H29C H 0.3336 0.0948 0.2589 0.053 Uiso 1 1 calc R . .
C01 C 0.15396(12) 0.57200(17) 0.10530(11) 0.0360(6) Uani 1 1 d R . .
H01A H 0.1047 0.5130 0.1059 0.043 Uiso 1 1 calc R . .
H01B H 0.2130 0.5566 0.1588 0.043 Uiso 1 1 calc R . .
C02 C 0.0871(3) 0.7257(3) 0.1662(2) 0.0642(9) Uani 1 1 d . . .
H02A H 0.0672 0.8166 0.1646 0.096 Uiso 1 1 calc R . .
H02B H 0.1365 0.7050 0.2241 0.096 Uiso 1 1 calc R . .
H02C H 0.0328 0.6680 0.1519 0.096 Uiso 1 1 calc R . .
C03 C 0.1996(3) 0.7976(3) 0.1189(2) 0.0606(9) Uani 1 1 d . . .
H03A H 0.1768 0.8869 0.1171 0.091 Uiso 1 1 calc R . .
H03B H 0.2211 0.7867 0.0744 0.091 Uiso 1 1 calc R . .
H03C H 0.2523 0.7806 0.1759 0.091 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
C1 B C11 122.0(2) . . ?
C1 B C21 116.5(2) . . ?
C11 B C21 120.5(2) . . ?
C03 N C02 110.8(2) . . ?
C03 N C01 111.9(2) . . ?
C02 N C01 110.0(2) . . ?
C2 C1 C9 117.3(2) . . ?
C2 C1 B 111.9(2) . . ?
C9 C1 B 128.7(2) . . ?
C1 C2 C3 123.4(2) . . ?
C1 C2 H2A 118.3 . . ?
C3 C2 H2A 118.3 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C10 120.8(2) . . ?
C3 C4 H4A 119.6 . . ?
C10 C4 H4A 119.6 . . ?
C6 C5 C10 120.4(2) . . ?
C6 C5 H5A 119.8 . . ?
C10 C5 H5A 119.8 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 C01 116.9(2) . . ?
C9 C8 C01 123.7(2) . . ?
C8 C9 C10 117.8(2) . . ?
C8 C9 C1 123.5(2) . . ?
C10 C9 C1 118.6(2) . . ?
C5 C10 C4 119.5(2) . . ?
C5 C10 C9 120.3(2) . . ?
C4 C10 C9 120.1(2) . . ?
C16 C11 C12 117.0(2) . . ?
C16 C11 B 121.9(2) . . ?
C12 C11 B 121.0(2) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 C17 116.8(2) . . ?
C11 C12 C17 122.5(2) . . ?
C12 C13 C14 122.1(2) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 C18 121.4(2) . . ?
C13 C14 C18 121.3(2) . . ?
C14 C15 C16 123.1(2) . . ?
C14 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 C19 116.4(2) . . ?
C11 C16 C19 123.8(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 118.6(2) . . ?
C22 C21 B 121.8(2) . . ?
C26 C21 B 119.6(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 C27 118.7(2) . . ?
C21 C22 C27 121.5(2) . . ?
C24 C23 C22 121.8(2) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 C28 120.8(2) . . ?
C25 C24 C28 121.1(3) . . ?
C24 C25 C26 121.8(2) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 C29 118.5(2) . . ?
C21 C26 C29 121.65(19) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N C01 C8 111.25(16) . . ?
N C01 H01A 109.4 . . ?
C8 C01 H01A 109.4 . . ?
N C01 H01B 109.4 . . ?
C8 C01 H01B 109.4 . . ?
H01A C01 H01B 108.0 . . ?
N C02 H02A 109.5 . . ?
N C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
N C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
N C03 H03A 109.5 . . ?
N C03 H03B 109.5 . . ?
H03A C03 H03B 109.5 . . ?
N C03 H03C 109.5 . . ?
H03A C03 H03C 109.5 . . ?
H03B C03 H03C 109.5 . . ?
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
B C1 1.570(3) . ?
B C11 1.576(3) . ?
B C21 1.587(3) . ?
N C03 1.440(4) . ?
N C02 1.457(3) . ?
N C01 1.462(3) . ?
C1 C2 1.385(3) . ?
C1 C9 1.450(3) . ?
C2 C3 1.406(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.364(3) . ?
C3 H3A 0.9500 . ?
C4 C10 1.417(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.363(4) . ?
C5 C10 1.415(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.405(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.428(3) . ?
C8 C01 1.516(3) . ?
C9 C10 1.426(3) . ?
C11 C16 1.425(3) . ?
C11 C12 1.422(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.516(3) . ?
C13 C14 1.391(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(3) . ?
C14 C18 1.506(3) . ?
C15 C16 1.387(3) . ?
C15 H15A 0.9500 . ?
C16 C19 1.511(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.407(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.402(3) . ?
C22 C27 1.502(3) . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(4) . ?
C24 C28 1.515(3) . ?
C25 C26 1.401(3) . ?
C25 H25A 0.9500 . ?
C26 C29 1.512(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C01 H01A 0.9900 . ?
C01 H01B 0.9900 . ?
C02 H02A 0.9800 . ?
C02 H02B 0.9800 . ?
C02 H02C 0.9800 . ?
C03 H03A 0.9800 . ?
C03 H03B 0.9800 . ?
C03 H03C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119161
