#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:23:35 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/37/1543746.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_1543746
loop_
_publ_author_name
'Braun, Christina A.'
'Zomerman, Derek'
'de Aguiar, Inara'
'Qi, Yanyu'
'Delgado, William Torres'
'Ferguson, Michael J.'
'McDonald, Robert'
'de Souza, Gabriel L. C.'
'He, Gang'
'Brown, Alex'
'Rivard, Eric'
_publ_section_title
;
 Probing the nature of peripheral boryl groups within luminescent
 tellurophenes.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              255
_journal_page_last               268
_journal_paper_doi               10.1039/c6fd00172f
_journal_volume                  196
_journal_year                    2017
_chemical_formula_moiety         'C28 H32 B2 O4, C7 H8'
_chemical_formula_sum            'C35 H40 B2 O4'
_chemical_formula_weight         546.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-23 deposited with the CCDC.
2016-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.3795(18)
_cell_angle_beta                 95.9413(18)
_cell_angle_gamma                110.1138(17)
_cell_formula_units_Z            1
_cell_length_a                   6.3523(2)
_cell_length_b                   8.0207(2)
_cell_length_c                   16.3894(4)
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.15
_cell_measurement_theta_min      2.72
_cell_volume                     777.24(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5411
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.290
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0978P)²+0.2157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2310
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6fd00172f2.cif
_cod_data_source_block           riv15d7
_cod_depositor_comments
'Adding full bibliography for 1543746--1543748.cif.'
_cod_database_code               1543746
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3482(2) 0.41080(17) 0.12711(9) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.6844(2) 0.64268(18) 0.13217(9) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.6536(3) 0.3535(3) 0.05177(13) 0.0302(5) Uani 1 1 d . . . . .
C2 C 0.7359(3) 0.2661(3) 0.01427(13) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.8423(4) 0.1612(3) -0.03046(13) 0.0379(5) Uani 1 1 d . . . . .
H3A H 0.9674 0.2434 -0.0564 0.045 Uiso 1 1 calc R U . . .
H3B H 0.7298 0.0838 -0.0751 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9347(3) 0.0457(2) 0.02315(11) 0.0262(4) Uani 1 1 d . . . . .
H4A H 1.0352 0.1207 0.0711 0.031 Uiso 1 1 calc R U . . .
H4B H 0.8076 -0.0459 0.0441 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3383(3) 0.5554(2) 0.17381(12) 0.0252(4) Uani 1 1 d . . . . .
C6 C 0.5414(3) 0.6959(2) 0.17642(12) 0.0249(4) Uani 1 1 d . . . . .
C7 C 0.5811(3) 0.8593(3) 0.21709(12) 0.0277(4) Uani 1 1 d . . . . .
H7 H 0.7214 0.9539 0.2177 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4081(3) 0.8819(3) 0.25751(12) 0.0268(4) Uani 1 1 d . . . . .
C9 C 0.2040(3) 0.7371(3) 0.25462(13) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.0868 0.7520 0.2824 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1666(4) 0.5728(3) 0.21286(14) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.0272 0.4769 0.2116 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4386(4) 1.0591(3) 0.30493(13) 0.0318(5) Uani 1 1 d . . . . .
C12 C 0.6431(5) 1.2139(3) 0.28217(19) 0.0513(7) Uani 1 1 d . . . . .
H12A H 0.6221 1.2271 0.2230 0.077 Uiso 1 1 calc R U . . .
H12B H 0.6548 1.3248 0.3130 0.077 Uiso 1 1 calc R U . . .
H12C H 0.7818 1.1880 0.2961 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4751(6) 1.0417(4) 0.39646(16) 0.0585(8) Uani 1 1 d . . . . .
H13A H 0.4946 1.1550 0.4267 0.088 Uiso 1 1 calc R U . . .
H13B H 0.3437 0.9478 0.4124 0.088 Uiso 1 1 calc R U . . .
H13C H 0.6107 1.0109 0.4095 0.088 Uiso 1 1 calc R U . . .
C14 C 0.2304(4) 1.1129(3) 0.28358(18) 0.0484(6) Uani 1 1 d . . . . .
H14A H 0.2085 1.1238 0.2242 0.073 Uiso 1 1 calc R U . . .
H14B H 0.0964 1.0217 0.2994 0.073 Uiso 1 1 calc R U . . .
H14C H 0.2536 1.2275 0.3135 0.073 Uiso 1 1 calc R U . . .
B B 0.5608(4) 0.4683(3) 0.10234(14) 0.0280(5) Uani 1 1 d . . . . .
C1S C 0.3611(8) 0.4205(6) 0.5170(3) 0.0543(15) Uani 0.5 1 d G . P A -1
C2S C 0.3677(9) 0.5033(6) 0.4440(3) 0.051(3) Uani 0.5 1 d G . P A -1
H2S H 0.2315 0.4873 0.4094 0.062 Uiso 0.5 1 calc R U P A -1
C3S C 0.5737(13) 0.6096(6) 0.4216(3) 0.070(2) Uani 0.5 1 d G . P A -1
H3S H 0.5783 0.6662 0.3717 0.084 Uiso 0.5 1 calc R U P A -1
C4S C 0.7731(9) 0.6330(6) 0.4721(4) 0.085(4) Uani 0.5 1 d G . P A -1
H4S H 0.9138 0.7056 0.4568 0.103 Uiso 0.5 1 calc R U P A -1
C5S C 0.7664(8) 0.5501(7) 0.5451(4) 0.075(3) Uani 0.5 1 d G . P A -1
H5S H 0.9027 0.5661 0.5797 0.090 Uiso 0.5 1 calc R U P A -1
C6S C 0.5604(11) 0.4439(6) 0.5676(2) 0.049(2) Uani 0.5 1 d G . P A -1
H6S H 0.5559 0.3872 0.6175 0.059 Uiso 0.5 1 calc R U P A -1
C7S C 0.1425(18) 0.3046(15) 0.5401(10) 0.108(4) Uani 0.5 1 d . . P A -1
H7SA H 0.0186 0.3199 0.5041 0.130 Uiso 0.5 1 calc R U P A -1
H7SB H 0.1315 0.3370 0.5974 0.130 Uiso 0.5 1 calc R U P A -1
H7SC H 0.1326 0.1799 0.5342 0.130 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
B O1 C5 104.98(15) .
C6 O2 B 105.01(15) .
C2 C1 B 177.0(2) .
C1 C2 C3 178.6(2) .
C2 C3 C4 113.94(17) .
C4 C4 C3 112.4(2) 2_755
C10 C5 C6 120.96(18) .
C10 C5 O1 129.94(18) .
C6 C5 O1 109.10(16) .
C7 C6 O2 128.33(17) .
C7 C6 C5 122.62(17) .
O2 C6 C5 109.04(16) .
C6 C7 C8 117.87(18) .
C7 C8 C9 118.56(18) .
C7 C8 C11 121.33(18) .
C9 C8 C11 120.11(17) .
C10 C9 C8 122.77(18) .
C5 C10 C9 117.22(19) .
C13 C11 C8 109.51(18) .
C13 C11 C14 110.2(2) .
C8 C11 C14 110.43(18) .
C13 C11 C12 108.4(2) .
C8 C11 C12 112.12(17) .
C14 C11 C12 106.1(2) .
O1 B O2 111.87(17) .
O1 B C1 124.50(19) .
O2 B C1 123.58(19) .
C2S C1S C6S 120.0 .
C2S C1S C7S 120.1(8) .
C6S C1S C7S 119.9(8) .
C1S C2S C3S 120.0 .
C4S C3S C2S 120.0 .
C3S C4S C5S 120.0 .
C6S C5S C4S 120.0 .
C5S C6S C1S 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 B 1.379(3) .
O1 C5 1.386(2) .
O2 C6 1.382(2) .
O2 B 1.386(3) .
C1 C2 1.194(3) .
C1 B 1.514(3) .
C2 C3 1.464(3) .
C3 C4 1.520(3) .
C4 C4 1.518(3) 2_755
C5 C10 1.364(3) .
C5 C6 1.386(3) .
C6 C7 1.375(3) .
C7 C8 1.399(3) .
C8 C9 1.407(3) .
C8 C11 1.533(3) .
C9 C10 1.391(3) .
C11 C13 1.514(3) .
C11 C14 1.538(3) .
C11 C12 1.548(3) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.479(10) .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
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_4
C2 C3 C4 C4 -173.9(2) 2_755
B O1 C5 C10 179.5(2) .
B O1 C5 C6 0.1(2) .
B O2 C6 C7 -178.5(2) .
B O2 C6 C5 0.7(2) .
C10 C5 C6 C7 -0.7(3) .
O1 C5 C6 C7 178.76(17) .
C10 C5 C6 O2 -179.99(18) .
O1 C5 C6 O2 -0.6(2) .
O2 C6 C7 C8 179.59(18) .
C5 C6 C7 C8 0.4(3) .
C6 C7 C8 C9 0.1(3) .
C6 C7 C8 C11 179.49(18) .
C7 C8 C9 C10 -0.4(3) .
C11 C8 C9 C10 -179.78(19) .
C6 C5 C10 C9 0.4(3) .
O1 C5 C10 C9 -178.92(19) .
C8 C9 C10 C5 0.2(3) .
C7 C8 C11 C13 -104.5(2) .
C9 C8 C11 C13 74.9(3) .
C7 C8 C11 C14 134.0(2) .
C9 C8 C11 C14 -46.7(3) .
C7 C8 C11 C12 15.9(3) .
C9 C8 C11 C12 -164.7(2) .
C5 O1 B O2 0.4(2) .
C5 O1 B C1 177.89(18) .
C6 O2 B O1 -0.7(2) .
C6 O2 B C1 -178.25(19) .
C6S C1S C2S C3S 0.0 .
C7S C1S C2S C3S -178.8(8) .
C1S C2S C3S C4S 0.0 .
C2S C3S C4S C5S 0.0 .
C3S C4S C5S C6S 0.0 .
C4S C5S C6S C1S 0.0 .
C2S C1S C6S C5S 0.0 .
C7S C1S C6S C5S 178.8(8) .
