#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/52/7015263.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_7015263
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         'C26 H24 B N3 O'
_chemical_formula_sum            'C26 H24 B N3 O'
_chemical_formula_weight         405.29
_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                100.4493(11)
_cell_angle_beta                 90.0371(11)
_cell_angle_gamma                108.9834(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6596(2)
_cell_length_b                   8.23120(10)
_cell_length_c                   18.3644(3)
_cell_measurement_reflns_used    14943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1074.49(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24875
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4247
_reflns_number_total             4894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01410a.txt
_cod_data_source_block           compound5
_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               7015263
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
O1 O 0.33012(12) 0.09447(10) 0.05647(4) 0.02759(19) Uani 1 1 d . . .
N1 N 0.97222(11) 0.42558(10) 0.77919(4) 0.01629(18) Uani 1 1 d . . .
N2 N 1.11570(11) 0.23107(10) 0.72642(4) 0.01640(18) Uani 1 1 d . . .
N3 N 0.75705(14) 0.70574(12) 0.49986(5) 0.0269(2) Uani 1 1 d . . .
B1 B 0.99247(15) 0.32109(14) 0.71003(6) 0.0158(2) Uani 1 1 d . . .
C1 C 1.07944(13) 0.39965(13) 0.83459(5) 0.0166(2) Uani 1 1 d . . .
C2 C 1.16714(14) 0.28043(12) 0.80223(5) 0.0169(2) Uani 1 1 d . . .
C3 C 1.28432(14) 0.23130(13) 0.84500(6) 0.0203(2) Uani 1 1 d . . .
H3 H 1.3434 0.1508 0.8233 0.024 Uiso 1 1 calc R . .
C4 C 1.31260(15) 0.30370(14) 0.92067(6) 0.0230(2) Uani 1 1 d . . .
H4 H 1.3924 0.2723 0.9509 0.028 Uiso 1 1 calc R . .
C5 C 1.22554(15) 0.42123(14) 0.95251(6) 0.0230(2) Uani 1 1 d . . .
H5 H 1.2472 0.4688 1.0041 0.028 Uiso 1 1 calc R . .
C6 C 1.10720(14) 0.47053(13) 0.91012(5) 0.0203(2) Uani 1 1 d . . .
H6 H 1.0474 0.5501 0.9322 0.024 Uiso 1 1 calc R . .
C7 C 0.87251(14) 0.55109(13) 0.79465(6) 0.0197(2) Uani 1 1 d . . .
H7A H 0.8125 0.5397 0.8421 0.024 Uiso 1 1 calc R . .
H7B H 0.7741 0.5231 0.7549 0.024 Uiso 1 1 calc R . .
C8 C 0.99963(16) 0.73969(14) 0.79966(6) 0.0258(2) Uani 1 1 d . . .
H8A H 1.0951 0.7693 0.8400 0.039 Uiso 1 1 calc R . .
H8B H 0.9270 0.8188 0.8096 0.039 Uiso 1 1 calc R . .
H8C H 1.0584 0.7520 0.7527 0.039 Uiso 1 1 calc R . .
C9 C 1.20793(14) 0.12985(13) 0.67637(6) 0.0190(2) Uani 1 1 d . . .
H9A H 1.1345 0.0825 0.6283 0.023 Uiso 1 1 calc R . .
H9B H 1.2135 0.0296 0.6979 0.023 Uiso 1 1 calc R . .
C10 C 1.40325(14) 0.24050(13) 0.66317(6) 0.0202(2) Uani 1 1 d . . .
H10A H 1.3976 0.3341 0.6380 0.030 Uiso 1 1 calc R . .
H10B H 1.4631 0.1666 0.6322 0.030 Uiso 1 1 calc R . .
H10C H 1.4747 0.2920 0.7109 0.030 Uiso 1 1 calc R . .
C11 C 0.89521(13) 0.30244(13) 0.63266(5) 0.0161(2) Uani 1 1 d . . .
C12 C 0.87503(13) 0.44642(12) 0.60716(5) 0.0166(2) Uani 1 1 d . . .
H12 H 0.9212 0.5593 0.6379 0.020 Uiso 1 1 calc R . .
C13 C 0.78866(13) 0.42768(12) 0.53773(5) 0.0165(2) Uani 1 1 d . . .
C14 C 0.72082(13) 0.26273(13) 0.49010(5) 0.0166(2) Uani 1 1 d . . .
C15 C 0.73832(13) 0.11777(13) 0.51582(5) 0.0170(2) Uani 1 1 d . . .
H15 H 0.6922 0.0046 0.4853 0.020 Uiso 1 1 calc R . .
C16 C 0.82224(13) 0.13826(12) 0.58528(5) 0.0163(2) Uani 1 1 d . . .
H16 H 0.8308 0.0377 0.6015 0.020 Uiso 1 1 calc R . .
C17 C 0.76999(14) 0.58112(13) 0.51534(5) 0.0192(2) Uani 1 1 d . . .
C18 C 0.64028(14) 0.24125(13) 0.41712(5) 0.0180(2) Uani 1 1 d . . .
C19 C 0.57676(14) 0.21530(13) 0.35449(5) 0.0180(2) Uani 1 1 d . . .
C20 C 0.50619(13) 0.18145(13) 0.27887(5) 0.0166(2) Uani 1 1 d . . .
C21 C 0.55364(14) 0.31508(13) 0.23717(5) 0.0181(2) Uani 1 1 d . . .
H21 H 0.6286 0.4300 0.2600 0.022 Uiso 1 1 calc R . .
C22 C 0.49260(14) 0.28121(13) 0.16346(5) 0.0187(2) Uani 1 1 d . . .
H22 H 0.5254 0.3728 0.1359 0.022 Uiso 1 1 calc R . .
C23 C 0.38306(14) 0.11299(13) 0.12937(5) 0.0188(2) Uani 1 1 d . . .
C24 C 0.33281(14) -0.02143(13) 0.16972(6) 0.0193(2) Uani 1 1 d . . .
H24 H 0.2573 -0.1360 0.1467 0.023 Uiso 1 1 calc R . .
C25 C 0.39436(14) 0.01389(13) 0.24398(5) 0.0187(2) Uani 1 1 d . . .
H25 H 0.3598 -0.0776 0.2716 0.022 Uiso 1 1 calc R . .
C26 C 0.2207(2) -0.07564(16) 0.01843(7) 0.0392(3) Uani 1 1 d . . .
H26A H 0.2895 -0.1572 0.0190 0.059 Uiso 1 1 calc R . .
H26B H 0.1920 -0.0710 -0.0330 0.059 Uiso 1 1 calc R . .
H26C H 0.1054 -0.1157 0.0432 0.059 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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
C23 O1 C26 117.60(8) . . ?
C1 N1 B1 108.32(8) . . ?
C1 N1 C7 121.53(8) . . ?
B1 N1 C7 130.01(8) . . ?
C2 N2 B1 108.13(8) . . ?
C2 N2 C9 120.87(8) . . ?
B1 N2 C9 130.10(8) . . ?
N2 B1 N1 106.29(8) . . ?
N2 B1 C11 126.34(9) . . ?
N1 B1 C11 127.33(9) . . ?
C6 C1 N1 130.69(9) . . ?
C6 C1 C2 120.83(9) . . ?
N1 C1 C2 108.48(8) . . ?
C3 C2 N2 130.41(9) . . ?
C3 C2 C1 120.81(9) . . ?
N2 C2 C1 108.78(8) . . ?
C2 C3 C4 118.12(10) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.95(10) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.31(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.99(10) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
N1 C7 C8 112.31(8) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
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 111.94(8) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
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 116.76(9) . . ?
C12 C11 B1 122.25(8) . . ?
C16 C11 B1 120.99(8) . . ?
C13 C12 C11 121.54(9) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.90(9) . . ?
C12 C13 C17 118.69(9) . . ?
C14 C13 C17 120.41(9) . . ?
C15 C14 C13 117.75(9) . . ?
C15 C14 C18 120.18(9) . . ?
C13 C14 C18 122.06(9) . . ?
C16 C15 C14 120.61(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 122.40(9) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
N3 C17 C13 177.80(11) . . ?
C19 C18 C14 176.13(10) . . ?
C18 C19 C20 177.85(11) . . ?
C25 C20 C21 118.31(9) . . ?
C25 C20 C19 121.09(9) . . ?
C21 C20 C19 120.56(9) . . ?
C22 C21 C20 120.75(9) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.15(9) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
O1 C23 C24 124.60(9) . . ?
O1 C23 C22 115.21(9) . . ?
C24 C23 C22 120.18(9) . . ?
C25 C24 C23 119.30(9) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 121.30(9) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O1 C23 1.3657(12) . ?
O1 C26 1.4255(13) . ?
N1 C1 1.3954(12) . ?
N1 B1 1.4380(13) . ?
N1 C7 1.4623(12) . ?
N2 C2 1.3959(12) . ?
N2 B1 1.4374(13) . ?
N2 C9 1.4643(12) . ?
N3 C17 1.1467(14) . ?
B1 C11 1.5627(14) . ?
C1 C6 1.3909(13) . ?
C1 C2 1.4090(14) . ?
C2 C3 1.3916(14) . ?
C3 C4 1.3958(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.3919(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.3947(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.5269(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5233(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4029(13) . ?
C11 C16 1.4062(13) . ?
C12 C13 1.3960(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.4100(13) . ?
C13 C17 1.4457(13) . ?
C14 C15 1.4047(13) . ?
C14 C18 1.4317(13) . ?
C15 C16 1.3853(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.2033(14) . ?
C19 C20 1.4349(13) . ?
C20 C25 1.3988(14) . ?
C20 C21 1.4051(14) . ?
C21 C22 1.3806(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.3937(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.3936(14) . ?
C24 C25 1.3902(13) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652805
