#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/52/7015264.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_7015264
loop_
_publ_author_name
'Weber, Lothar'
'Eickhoff, Daniel'
'Werner, Vanessa'
'Böhling, Lena'
'Schwedler, Stefanie'
'Chrostowska, Anna'
'Dargelos, Alain'
'Maciejczyk, Małgorzata'
'Stammler, Hans-Georg'
'Neumann, Beate'
_publ_section_title
;
 Syntheses, crystal structures, photophysical and theoretical studies
 of 1,3,2-benzodiazaborolyl-functionalized diphenylacetylenes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4434
_journal_page_last               4446
_journal_paper_doi               10.1039/c0dt01410a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H27 B N4'
_chemical_formula_sum            'C27 H27 B N4'
_chemical_formula_weight         418.34
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.105(2)
_cell_angle_beta                 94.8037(16)
_cell_angle_gamma                91.021(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1333(3)
_cell_length_b                   8.8483(2)
_cell_length_c                   15.7389(5)
_cell_measurement_reflns_used    23594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     1127.68(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.029
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22633
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0430
_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)+(0.0569P)²+0.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1156
_reflns_number_gt                5322
_reflns_number_total             6329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01410a.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               7015264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.71038(10) 0.03807(9) 0.46380(5) 0.01682(16) Uani 1 1 d . . .
N2 N 0.67684(10) -0.15787(9) 0.36351(5) 0.01687(17) Uani 1 1 d . . .
N3 N 1.07103(12) 0.53992(11) 0.25673(6) 0.0255(2) Uani 1 1 d . . .
B1 B 0.69487(13) 0.00333(13) 0.37375(7) 0.0166(2) Uani 1 1 d . . .
N4 N 0.82651(12) 1.07352(10) -0.12873(6) 0.02224(19) Uani 1 1 d . . .
C1 C 0.70194(11) -0.09715(11) 0.50605(6) 0.01684(18) Uani 1 1 d . . .
C2 C 0.68335(11) -0.21802(11) 0.44468(6) 0.01687(18) Uani 1 1 d . . .
C3 C 0.67743(12) -0.36706(12) 0.46932(7) 0.0203(2) Uani 1 1 d . . .
H3 H 0.6666 -0.4487 0.4282 0.024 Uiso 1 1 calc R . .
C4 C 0.68794(13) -0.39275(12) 0.55658(7) 0.0236(2) Uani 1 1 d . . .
H4 H 0.6858 -0.4938 0.5750 0.028 Uiso 1 1 calc R . .
C5 C 0.70144(13) -0.27363(13) 0.61726(7) 0.0242(2) Uani 1 1 d . . .
H5 H 0.7058 -0.2945 0.6762 0.029 Uiso 1 1 calc R . .
C6 C 0.70869(12) -0.12384(12) 0.59258(7) 0.0210(2) Uani 1 1 d . . .
H6 H 0.7180 -0.0425 0.6339 0.025 Uiso 1 1 calc R . .
C7 C 0.72749(12) 0.18345(11) 0.51103(7) 0.01948(19) Uani 1 1 d . . .
H7A H 0.6543 0.1832 0.5582 0.023 Uiso 1 1 calc R . .
H7B H 0.6913 0.2647 0.4725 0.023 Uiso 1 1 calc R . .
C8 C 0.90431(13) 0.21768(13) 0.54773(7) 0.0250(2) Uani 1 1 d . . .
H8A H 0.9425 0.1355 0.5840 0.037 Uiso 1 1 calc R . .
H8B H 0.9082 0.3129 0.5818 0.037 Uiso 1 1 calc R . .
H8C H 0.9759 0.2267 0.5010 0.037 Uiso 1 1 calc R . .
C9 C 0.66012(13) -0.25514(12) 0.28630(6) 0.0200(2) Uani 1 1 d . . .
H9A H 0.7341 -0.3421 0.2942 0.024 Uiso 1 1 calc R . .
H9B H 0.6961 -0.1976 0.2381 0.024 Uiso 1 1 calc R . .
C10 C 0.48429(14) -0.31442(13) 0.26372(7) 0.0260(2) Uani 1 1 d . . .
H10A H 0.4485 -0.3732 0.3107 0.039 Uiso 1 1 calc R . .
H10B H 0.4806 -0.3791 0.2117 0.039 Uiso 1 1 calc R . .
H10C H 0.4107 -0.2291 0.2543 0.039 Uiso 1 1 calc R . .
C11 C 0.70115(12) 0.12038(11) 0.30158(6) 0.01755(19) Uani 1 1 d . . .
C12 C 0.82528(12) 0.23315(11) 0.30707(6) 0.01800(19) Uani 1 1 d . . .
H12 H 0.9063 0.2368 0.3543 0.022 Uiso 1 1 calc R . .
C13 C 0.83188(12) 0.34030(11) 0.24434(6) 0.01736(19) Uani 1 1 d . . .
C14 C 0.71289(12) 0.33968(11) 0.17345(6) 0.01845(19) Uani 1 1 d . . .
C15 C 0.58981(13) 0.22646(12) 0.16759(6) 0.0203(2) Uani 1 1 d . . .
H15 H 0.5084 0.2227 0.1206 0.024 Uiso 1 1 calc R . .
C16 C 0.58530(12) 0.11906(12) 0.23004(7) 0.01950(19) Uani 1 1 d . . .
H16 H 0.5013 0.0425 0.2241 0.023 Uiso 1 1 calc R . .
C17 C 0.96419(13) 0.45248(11) 0.25129(6) 0.0197(2) Uani 1 1 d . . .
C18 C 0.71847(13) 0.45434(12) 0.11174(6) 0.0204(2) Uani 1 1 d . . .
C19 C 0.72866(13) 0.55748(12) 0.06439(7) 0.0208(2) Uani 1 1 d . . .
C20 C 0.74562(12) 0.68562(12) 0.01227(6) 0.0196(2) Uani 1 1 d . . .
C21 C 0.69513(13) 0.82850(12) 0.03977(6) 0.0212(2) Uani 1 1 d . . .
H21 H 0.6409 0.8380 0.0908 0.025 Uiso 1 1 calc R . .
C22 C 0.72256(13) 0.95640(12) -0.00588(7) 0.0211(2) Uani 1 1 d . . .
H22 H 0.6879 1.0519 0.0147 0.025 Uiso 1 1 calc R . .
C23 C 0.80114(12) 0.94668(11) -0.08235(6) 0.01857(19) Uani 1 1 d . . .
C24 C 0.84900(13) 0.80218(12) -0.11065(7) 0.0214(2) Uani 1 1 d . . .
H24 H 0.9007 0.7917 -0.1624 0.026 Uiso 1 1 calc R . .
C25 C 0.82193(13) 0.67509(12) -0.06417(7) 0.0219(2) Uani 1 1 d . . .
H25 H 0.8558 0.5792 -0.0846 0.026 Uiso 1 1 calc R . .
C26 C 0.80881(15) 1.22211(12) -0.08748(7) 0.0260(2) Uani 1 1 d . . .
H26A H 0.6945 1.2339 -0.0734 0.039 Uiso 1 1 calc R . .
H26B H 0.8371 1.3009 -0.1262 0.039 Uiso 1 1 calc R . .
H26C H 0.8829 1.2313 -0.0351 0.039 Uiso 1 1 calc R . .
C27 C 0.94073(14) 1.06483(13) -0.19513(7) 0.0256(2) Uani 1 1 d . . .
H27A H 1.0502 1.0383 -0.1700 0.038 Uiso 1 1 calc R . .
H27B H 0.9475 1.1630 -0.2216 0.038 Uiso 1 1 calc R . .
H27C H 0.9013 0.9873 -0.2385 0.038 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 N1 B1 108.23(8) . . ?
C1 N1 C7 121.13(8) . . ?
B1 N1 C7 130.62(8) . . ?
C2 N2 B1 108.18(8) . . ?
C2 N2 C9 121.47(8) . . ?
B1 N2 C9 130.31(8) . . ?
N2 B1 N1 106.57(8) . . ?
N2 B1 C11 127.38(9) . . ?
N1 B1 C11 126.03(9) . . ?
C23 N4 C27 118.67(9) . . ?
C23 N4 C26 118.35(9) . . ?
C27 N4 C26 116.43(9) . . ?
C6 C1 N1 130.50(9) . . ?
C6 C1 C2 120.83(9) . . ?
N1 C1 C2 108.67(8) . . ?
C3 C2 N2 130.73(9) . . ?
C3 C2 C1 120.92(9) . . ?
N2 C2 C1 108.34(8) . . ?
C2 C3 C4 117.73(10) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 121.49(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.82(10) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.16(10) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N1 C7 C8 112.53(8) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 113.06(8) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 117.17(9) . . ?
C12 C11 B1 120.06(9) . . ?
C16 C11 B1 122.77(9) . . ?
C13 C12 C11 121.15(9) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.23(9) . . ?
C12 C13 C17 119.43(9) . . ?
C14 C13 C17 119.34(9) . . ?
C15 C14 C13 117.64(9) . . ?
C15 C14 C18 122.16(9) . . ?
C13 C14 C18 120.18(9) . . ?
C16 C15 C14 120.69(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.11(9) . . ?
C15 C16 H16 118.9 . . ?
C11 C16 H16 118.9 . . ?
N3 C17 C13 178.97(11) . . ?
C19 C18 C14 175.32(11) . . ?
C18 C19 C20 176.53(11) . . ?
C25 C20 C21 117.80(9) . . ?
C25 C20 C19 121.78(9) . . ?
C21 C20 C19 120.29(9) . . ?
C22 C21 C20 121.45(9) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.96(9) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
N4 C23 C22 121.16(9) . . ?
N4 C23 C24 121.43(9) . . ?
C22 C23 C24 117.40(9) . . ?
C25 C24 C23 121.15(9) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 121.22(10) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
N1 C1 1.3935(12) . ?
N1 B1 1.4338(14) . ?
N1 C7 1.4604(13) . ?
N2 C2 1.3991(12) . ?
N2 B1 1.4331(14) . ?
N2 C9 1.4585(13) . ?
N3 C17 1.1488(14) . ?
B1 C11 1.5684(14) . ?
N4 C23 1.3829(13) . ?
N4 C27 1.4562(14) . ?
N4 C26 1.4597(14) . ?
C1 C6 1.3875(14) . ?
C1 C2 1.4119(14) . ?
C2 C3 1.3893(14) . ?
C3 C4 1.3962(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3926(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3964(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.5252(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5235(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4019(14) . ?
C11 C16 1.4059(14) . ?
C12 C13 1.3972(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.4142(14) . ?
C13 C17 1.4455(14) . ?
C14 C15 1.3987(14) . ?
C14 C18 1.4328(14) . ?
C15 C16 1.3943(14) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.2053(14) . ?
C19 C20 1.4350(14) . ?
C20 C25 1.4001(15) . ?
C20 C21 1.4008(15) . ?
C21 C22 1.3872(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.4099(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.4105(14) . ?
C24 C25 1.3881(14) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652806
