#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323815.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_4323815
loop_
_publ_author_name
'Jan Fiedler'
'Stanislav Zališ'
'Axel Klein'
'Fridmann M. Hornung'
'Wolfgang Kaim'
_publ_contact_author
;
        Prof. Dr. W. Kaim
        Institute of Inorganic Chemistry
        University of Stuttgart
        Pfaffenwaldring 55
        D-70550 Stuttgart
        Germany
;
_publ_contact_author_email       ak-kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4241'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Electronic Structure of π-Conjugated Redox Systems with
 Borane/Borataalkene End Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3039
_journal_page_last               3043
_journal_paper_doi               10.1021/ic951482w
_journal_volume                  35
_journal_year                    1996
_chemical_formula_analytical     'C24 H27 B'
_chemical_formula_moiety         'C24 H27 B'
_chemical_formula_structural     'C24 H27 B'
_chemical_formula_sum            'C24 H27 B'
_chemical_formula_weight         326.27
_chemical_name_common            Dimesityl-phenyl-borane
_chemical_name_systematic        Dimesityl-phenyl-borane
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.324(3)
_cell_length_b                   9.143(2)
_cell_length_c                   16.303(3)
_cell_volume                     1962.0(7)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(3)
_diffrn_measurement_device       Siemens-P4
_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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2984
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.061
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.864
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    'aromatic hydrogens located; rest riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1432
_refine_ls_wR_factor_obs         0.1318
_reflns_number_observed          1335
_reflns_number_total             2355
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951482w.cif
_cod_data_source_block           B1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323815
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.95760(12) 0.2194(2) 0.66677(9) 0.0290(4) Uani 1 d . .
C2 C 0.87275(12) 0.3132(2) 0.66275(9) 0.0324(4) Uani 1 d . .
C3 C 0.83413(13) 0.3819(2) 0.58809(10) 0.0382(4) Uani 1 d . .
C4 C 0.87713(14) 0.3644(2) 0.51721(10) 0.0390(4) Uani 1 d . .
C5 C 0.95979(14) 0.2730(2) 0.52093(10) 0.0402(4) Uani 1 d . .
C6 C 1.00036(13) 0.1994(2) 0.59389(9) 0.0346(4) Uani 1 d . .
C7 C 1.0000 -0.0349(2) 0.7500 0.0337(5) Uani 1 d S .
C8 C 0.93607(15) -0.1147(2) 0.69003(11) 0.0419(4) Uani 1 d . .
C9 C 0.9351(2) -0.2670(2) 0.69076(14) 0.0524(5) Uani 1 d . .
C10 C 1.0000 -0.3418(3) 0.7500 0.0557(8) Uani 1 d S .
C21 C 0.81828(14) 0.3364(2) 0.73568(11) 0.0481(5) Uani 1 d . .
H21A H 0.8655(6) 0.3506(3) 0.7833(6) 0.072 Uiso 1 calc R .
H21B H 0.7789(5) 0.2547(10) 0.74257(15) 0.072 Uiso 1 calc R .
H21C H 0.7767(5) 0.4183(10) 0.72635(14) 0.072 Uiso 1 calc R .
C41 C 0.8345(2) 0.4427(2) 0.43744(12) 0.0588(6) Uani 1 d . .
H41A H 0.8392(2) 0.5413(14) 0.4456(2) 0.088 Uiso 1 calc R .
H41B H 0.7680(9) 0.4173(4) 0.4221(2) 0.088 Uiso 1 calc R .
H41C H 0.8707(5) 0.4166(4) 0.3966(6) 0.088 Uiso 1 calc R .
C61 C 1.09185(14) 0.1047(2) 0.59059(11) 0.0471(5) Uani 1 d . .
H61A H 1.1028(2) 0.0440(8) 0.6379(6) 0.071 Uiso 1 calc R .
H61B H 1.1494(7) 0.1644(7) 0.58950(11) 0.071 Uiso 1 calc R .
H61C H 1.0808(2) 0.0464(7) 0.5423(6) 0.071 Uiso 1 calc R .
B1 B 1.0000 0.1367(3) 0.7500 0.0290(5) Uani 1 d S .
H5A H 0.9956(15) 0.2572(21) 0.4693(13) 0.055(5) Uiso 1 d . .
H3A H 0.7762(15) 0.4398(22) 0.5872(10) 0.042(5) Uiso 1 d . .
H8A H 0.8934(15) -0.0608(21) 0.6474(12) 0.054(6) Uiso 1 d . .
H10A H 1.0000 -0.4479(40) 0.7500 0.079(10) Uiso 1 d S .
H9A H 0.8898(18) -0.3179(25) 0.6466(15) 0.077(7) Uiso 1 d . .
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'
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
C6 C1 C2 117.76(14) . . ?
C6 C1 B1 121.71(13) . . ?
C2 C1 B1 120.50(13) . . ?
C3 C2 C1 119.87(15) . . ?
C3 C2 C21 117.98(15) . . ?
C1 C2 C21 122.08(14) . . ?
C4 C3 C2 122.4(2) . . ?
C5 C4 C3 117.89(15) . . ?
C5 C4 C41 121.0(2) . . ?
C3 C4 C41 121.1(2) . . ?
C4 C5 C6 122.0(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C61 117.06(15) . . ?
C1 C6 C61 122.82(14) . . ?
C8 C7 C8 117.1(2) . 2_756 ?
C8 C7 B1 121.44(11) . . ?
C8 C7 B1 121.44(11) 2_756 . ?
C9 C8 C7 121.4(2) . . ?
C10 C9 C8 119.8(2) . . ?
C9 C10 C9 120.3(3) 2_756 . ?
C7 B1 C1 118.61(10) . 2_756 ?
C7 B1 C1 118.61(10) . . ?
C1 B1 C1 122.8(2) 2_756 . ?
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
C1 C6 1.407(2) . ?
C1 C2 1.412(2) . ?
C1 B1 1.579(2) . ?
C2 C3 1.395(2) . ?
C2 C21 1.501(2) . ?
C3 C4 1.376(2) . ?
C4 C5 1.376(2) . ?
C4 C41 1.515(2) . ?
C5 C6 1.400(2) . ?
C6 C61 1.503(2) . ?
C7 C8 1.398(2) . ?
C7 C8 1.398(2) 2_756 ?
C7 B1 1.569(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.375(3) . ?
C10 C9 1.375(3) 2_756 ?
B1 C1 1.579(2) 2_756 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(2) . . . . ?
B1 C1 C2 C3 -177.97(15) . . . . ?
C6 C1 C2 C21 177.0(2) . . . . ?
B1 C1 C2 C21 -1.2(2) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C21 C2 C3 C4 -178.3(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 C41 -178.9(2) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C41 C4 C5 C6 -179.9(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C61 -178.9(2) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
B1 C1 C6 C5 179.1(2) . . . . ?
C2 C1 C6 C61 178.8(2) . . . . ?
B1 C1 C6 C61 -3.1(2) . . . . ?
C8 C7 C8 C9 0.94(14) 2_756 . . . ?
B1 C7 C8 C9 -179.06(14) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C9 0.92(14) . . . 2_756 ?
C8 C7 B1 C1 158.87(11) . . . 2_756 ?
C8 C7 B1 C1 -21.13(11) 2_756 . . 2_756 ?
C8 C7 B1 C1 -21.13(11) . . . . ?
C8 C7 B1 C1 158.87(11) 2_756 . . . ?
C6 C1 B1 C7 -59.3(2) . . . . ?
C2 C1 B1 C7 118.77(12) . . . . ?
C6 C1 B1 C1 120.7(2) . . . 2_756 ?
C2 C1 B1 C1 -61.23(12) . . . 2_756 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 12656091
