#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:04:43 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180464 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/33/7213322.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213322
loop_
_publ_author_name
'Albrecht, Karsten'
'Kaiser, Volker'
'Boese, Roland'
'Adams, Jörg'
'Kaufmann, Dieter E.'
_publ_section_title
;
 Synthesis and properties of fluorescent organoboranes:
 triarylmethane-type dyes
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2153
_journal_paper_doi               10.1039/b002184i
_journal_year                    2000
_chemical_formula_sum            'C26 H32 B N'
_chemical_formula_weight         369.34
_chemical_melting_point          144
_chemical_name_systematic
; 
2-(N,N-Dimethylaminophenyl)dimesitylboran 
;
_space_group_IT_number           15
_symmetry_cell_setting           'first setting, choice 1'
_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                 105.95(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.728(20)
_cell_length_b                   9.7130(10)
_cell_length_c                   16.9970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     4560(3)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_refln_scan_mode_backgd   mo
_diffrn_refln_scan_width         1.10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5911
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1600
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.196
_refine_ls_goodness_of_fit_obs   1.613
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.613
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_obs          0.0744
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2454
_refine_ls_wR_factor_obs         0.2004
_reflns_number_observed          1768
_reflns_number_total             4459
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002184isup1.cif
_cod_data_source_block           alb4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_refln_scan_mode_backgd' value 'MO' changed to 'mo' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4560.2(32)
_cod_original_sg_symbol_H-M      'C2/c (No.15)'
_cod_database_code               7213322
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
B1 B 0.12212(12) 0.1188(5) 0.1762(2) 0.0560(11) Uani 1 d .
N1 N 0.13998(12) -0.0955(3) 0.3127(2) 0.0893(10) Uani 1 d .
C1 C 0.11358(11) 0.2961(4) 0.0587(2) 0.0608(9) Uani 1 d .
C2 C 0.20503(11) 0.1732(4) 0.2827(2) 0.0596(9) Uani 1 d .
C3 C 0.09151(10) 0.2041(3) 0.1011(2) 0.0594(9) Uani 1 d .
C4 C 0.12196(10) -0.0406(4) 0.1673(2) 0.0626(11) Uani 1 d .
C5 C 0.15488(10) 0.1995(3) 0.2532(2) 0.0551(9) Uani 1 d .
C6 C 0.04091(11) 0.1858(4) 0.0702(2) 0.0681(10) Uani 1 d .
C7 C 0.13584(12) 0.3050(4) 0.2914(2) 0.0631(9) Uani 1 d .
C8 C 0.21444(14) 0.3547(4) 0.3840(2) 0.0697(10) Uani 1 d .
C9 C 0.01555(12) 0.2573(4) 0.0019(2) 0.0828(12) Uani 1 d .
H9 H -0.01770(12) 0.2436(4) -0.0171(2) 0.099 Uiso 1 calc R
C10 C 0.16566(14) 0.3776(4) 0.3562(2) 0.0741(11) Uani 1 d .
H10 H 0.15191(14) 0.4447(4) 0.3819(2) 0.089 Uiso 1 calc R
C11 C 0.23338(12) 0.2524(4) 0.3464(2) 0.0669(10) Uani 1 d .
H11 H 0.26646(12) 0.2351(4) 0.3642(2) 0.080 Uiso 1 calc R
C12 C 0.23035(11) 0.0635(4) 0.2473(2) 0.0815(12) Uani 1 d .
H12A H 0.20718(11) 0.0163(4) 0.2042(2) 0.122 Uiso 1 calc R
H12B H 0.24547(11) -0.0010(4) 0.2893(2) 0.122 Uiso 1 calc R
H12C H 0.25453(11) 0.1053(4) 0.2257(2) 0.122 Uiso 1 calc R
C13 C 0.16776(11) 0.3185(4) 0.0847(2) 0.0748(11) Uani 1 d .
H13A H 0.18203(11) 0.2638(4) 0.1322(2) 0.112 Uiso 1 calc R
H13B H 0.17453(11) 0.4140(4) 0.0973(2) 0.112 Uiso 1 calc R
H13C H 0.18112(11) 0.2919(4) 0.0410(2) 0.112 Uiso 1 calc R
C14 C 0.08623(12) 0.3665(4) -0.0093(2) 0.0739(10) Uani 1 d .
H14 H 0.10168(12) 0.4284(4) -0.0354(2) 0.089 Uiso 1 calc R
C15 C 0.13264(11) -0.1374(5) 0.2305(2) 0.0705(10) Uani 1 d .
C16 C 0.12137(13) -0.2285(6) 0.0718(3) 0.098(2) Uani 1 d .
H16 H 0.11799(13) -0.2580(6) 0.0185(3) 0.118 Uiso 1 calc R
C17 C 0.03696(14) 0.3479(4) -0.0396(2) 0.0849(12) Uani 1 d .
C18 C 0.01282(12) 0.0931(4) 0.1108(2) 0.0926(13) Uani 1 d .
H18A H 0.03455(12) 0.0496(4) 0.1573(2) 0.139 Uiso 1 calc R
H18B H -0.00346(12) 0.0240(4) 0.0728(2) 0.139 Uiso 1 calc R
H18C H -0.01062(12) 0.1464(4) 0.1285(2) 0.139 Uiso 1 calc R
C19 C 0.11599(11) -0.0907(5) 0.0881(2) 0.0786(12) Uani 1 d .
H19 H 0.10808(11) -0.0290(5) 0.0446(2) 0.094 Uiso 1 calc R
C20 C 0.08279(13) 0.3415(5) 0.2668(2) 0.0972(13) Uani 1 d .
H20A H 0.06603(13) 0.2847(5) 0.2217(2) 0.146 Uiso 1 calc R
H20B H 0.07896(13) 0.4365(5) 0.2509(2) 0.146 Uiso 1 calc R
H20C H 0.06961(13) 0.3264(5) 0.3123(2) 0.146 Uiso 1 calc R
C21 C 0.2466(2) 0.4380(4) 0.4531(2) 0.0976(14) Uani 1 d .
H21A H 0.2795(2) 0.4067(4) 0.4636(2) 0.146 Uiso 1 calc R
H21B H 0.2360(2) 0.4266(4) 0.5016(2) 0.146 Uiso 1 calc R
H21C H 0.2448(2) 0.5336(4) 0.4381(2) 0.146 Uiso 1 calc R
C22 C 0.13709(13) -0.2767(5) 0.2127(3) 0.0936(13) Uani 1 d .
H22 H 0.14390(13) -0.3407(5) 0.2550(3) 0.112 Uiso 1 calc R
C23 C 0.0078(2) 0.4224(5) -0.1151(2) 0.124(2) Uani 1 d .
H23A H 0.0288(2) 0.4808(5) -0.1355(2) 0.186 Uiso 1 calc R
H23B H -0.0167(2) 0.4772(5) -0.1016(2) 0.186 Uiso 1 calc R
H23C H -0.0072(2) 0.3564(5) -0.1563(2) 0.186 Uiso 1 calc R
C24 C 0.1009(2) -0.0278(5) 0.3354(3) 0.126(2) Uani 1 d .
H24A H 0.1110(2) -0.0055(5) 0.3926(3) 0.189 Uiso 1 calc R
H24B H 0.0734(2) -0.0880(5) 0.3246(3) 0.189 Uiso 1 calc R
H24C H 0.0924(2) 0.0551(5) 0.3040(3) 0.189 Uiso 1 calc R
C25 C 0.1685(2) -0.1810(6) 0.3777(3) 0.137(2) Uani 1 d .
H25A H 0.1702(2) -0.1391(6) 0.4296(3) 0.205 Uiso 1 calc R
H25B H 0.2006(2) -0.1906(6) 0.3716(3) 0.205 Uiso 1 calc R
H25C H 0.1537(2) -0.2701(6) 0.3752(3) 0.205 Uiso 1 calc R
C26 C 0.13162(15) -0.3201(5) 0.1345(4) 0.1029(15) Uani 1 d .
H26 H 0.13494(15) -0.4130(5) 0.1240(4) 0.124 Uiso 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
C4 B1 C3 117.4(3)
C4 B1 C5 123.7(3)
C3 B1 C5 118.7(3)
C15 N1 C24 118.7(3)
C15 N1 C25 119.3(4)
C24 N1 C25 112.2(4)
C14 C1 C3 120.6(3)
C14 C1 C13 118.3(3)
C3 C1 C13 121.0(3)
C11 C2 C5 119.9(3)
C11 C2 C12 117.3(3)
C5 C2 C12 122.9(3)
C1 C3 C6 116.9(3)
C1 C3 B1 121.4(3)
C6 C3 B1 121.6(3)
C15 C4 C19 116.7(4)
C15 C4 B1 127.0(3)
C19 C4 B1 115.9(4)
C7 C5 C2 117.2(3)
C7 C5 B1 121.5(3)
C2 C5 B1 121.2(3)
C9 C6 C3 120.1(3)
C9 C6 C18 117.7(3)
C3 C6 C18 122.2(3)
C10 C7 C5 120.3(3)
C10 C7 C20 117.2(3)
C5 C7 C20 122.5(3)
C10 C8 C11 117.2(3)
C10 C8 C21 121.9(4)
C11 C8 C21 120.8(4)
C17 C9 C6 123.2(3)
C8 C10 C7 122.7(3)
C8 C11 C2 122.6(3)
C17 C14 C1 122.4(3)
C4 C15 C22 119.9(4)
C4 C15 N1 120.5(4)
C22 C15 N1 119.6(4)
C26 C16 C19 119.2(4)
C9 C17 C14 116.8(3)
C9 C17 C23 121.4(4)
C14 C17 C23 121.8(4)
C16 C19 C4 122.6(4)
C26 C22 C15 121.1(5)
C16 C26 C22 120.4(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
B1 C4 1.555(6) . ?
B1 C3 1.573(5) . ?
B1 C5 1.593(5) . ?
N1 C15 1.415(5) . ?
N1 C24 1.440(5) . ?
N1 C25 1.444(5) . ?
C1 C14 1.386(4) . ?
C1 C3 1.403(4) . ?
C1 C13 1.513(4) . ?
C2 C11 1.394(4) . ?
C2 C5 1.413(4) . ?
C2 C12 1.506(4) . ?
C3 C6 1.415(4) . ?
C4 C15 1.396(5) . ?
C4 C19 1.397(5) . ?
C5 C7 1.402(4) . ?
C6 C9 1.376(5) . ?
C6 C18 1.499(4) . ?
C7 C10 1.388(4) . ?
C7 C20 1.507(5) . ?
C8 C10 1.368(5) . ?
C8 C11 1.372(5) . ?
C8 C21 1.515(5) . ?
C9 C17 1.374(5) . ?
C14 C17 1.379(5) . ?
C15 C22 1.400(5) . ?
C16 C26 1.357(6) . ?
C16 C19 1.384(5) . ?
C17 C23 1.511(5) . ?
C22 C26 1.362(7) . ?
