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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/51/4325177.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_4325177
loop_
_publ_author_name
'Di Li'
'Yang Yuan'
'Hai Bi'
'Dandan Yao'
'Xingjia Zhao'
'Wenjing Tian'
'Yue Wang'
'Hongyu Zhang'
_publ_section_title
;
 Boron-Bridged π-Conjugated Ladders as Efficient Electron-Transporting
 Emitters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4825
_journal_page_last               4831
_journal_paper_doi               10.1021/ic102554j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C42 H32 B2 N2 O4 S2'
_chemical_formula_weight         714.44
_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                105.12(3)
_cell_angle_beta                 109.66(3)
_cell_angle_gamma                97.57(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5072(19)
_cell_length_b                   9.7261(19)
_cell_length_c                   10.865(2)
_cell_measurement_temperature    293(2)
_cell_volume                     886.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8760
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0769P)²+0.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3293
_reflns_number_total             4023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102554j_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        886.3(3)
_cod_database_code               4325177
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
S1 S 0.27149(4) 0.98114(4) 0.88332(4) 0.03650(14) Uani 1 1 d .
O2 O 0.59619(13) 0.76074(13) 0.67257(11) 0.0395(3) Uani 1 1 d .
N2 N 0.53126(15) 0.87373(13) 0.86802(13) 0.0320(3) Uani 1 1 d .
C10 C 0.45619(17) 0.95803(16) 0.93291(15) 0.0322(3) Uani 1 1 d .
C8 C 0.32349(18) 1.10613(16) 1.04756(16) 0.0336(3) Uani 1 1 d .
C33 C 0.32172(19) 0.78537(17) 0.61270(16) 0.0367(3) Uani 1 1 d .
C37 C 0.42751(18) 0.59168(17) 0.74200(16) 0.0356(3) Uani 1 1 d .
B2 B 0.4642(2) 0.74522(19) 0.71519(18) 0.0340(4) Uani 1 1 d .
C4 C 0.22117(19) 1.18253(18) 1.09473(17) 0.0367(3) Uani 1 1 d .
C13 C 0.73148(19) 0.75466(18) 0.76158(18) 0.0392(4) Uani 1 1 d .
C3 C 0.0801(2) 1.1916(2) 1.0038(2) 0.0469(4) Uani 1 1 d .
H3 H 0.0494 1.1493 0.9087 0.056 Uiso 1 1 calc R
C38 C 0.3627(2) 0.5733(2) 0.83494(19) 0.0471(4) Uani 1 1 d .
H38 H 0.3411 0.6535 0.8874 0.056 Uiso 1 1 calc R
C42 C 0.4559(2) 0.46689(19) 0.6649(2) 0.0478(4) Uani 1 1 d .
H42 H 0.4994 0.4754 0.6015 0.057 Uiso 1 1 calc R
C34 C 0.1720(2) 0.6991(2) 0.55876(19) 0.0480(4) Uani 1 1 d .
H34 H 0.1538 0.6154 0.5827 0.058 Uiso 1 1 calc R
O4 O -0.1509(2) 1.2823(3) 0.97980(19) 0.0902(6) Uani 1 1 d .
C32 C 0.3423(3) 0.9087(2) 0.5729(2) 0.0530(5) Uani 1 1 d .
H32 H 0.4407 0.9687 0.6061 0.064 Uiso 1 1 calc R
C2 C -0.0122(2) 1.2635(3) 1.0568(2) 0.0561(5) Uani 1 1 d .
C7 C 0.0332(2) 1.3228(3) 1.2002(2) 0.0627(6) Uani 1 1 d .
H7 H -0.0307 1.3698 1.2355 0.075 Uiso 1 1 calc R
C14 C 0.8311(2) 0.6870(2) 0.7113(2) 0.0542(5) Uani 1 1 d .
H14 H 0.8042 0.6484 0.6164 0.065 Uiso 1 1 calc R
C41 C 0.4214(3) 0.3319(2) 0.6801(3) 0.0619(6) Uani 1 1 d .
H41 H 0.4409 0.2508 0.6268 0.074 Uiso 1 1 calc R
C35 C 0.0490(2) 0.7344(3) 0.4702(2) 0.0610(5) Uani 1 1 d .
H35 H -0.0496 0.6741 0.4350 0.073 Uiso 1 1 calc R
C36 C 0.0730(3) 0.8577(3) 0.4348(2) 0.0639(6) Uani 1 1 d .
H36 H -0.0094 0.8827 0.3771 0.077 Uiso 1 1 calc R
C31 C 0.2195(3) 0.9447(2) 0.4847(2) 0.0669(6) Uani 1 1 d .
H31 H 0.2365 1.0278 0.4594 0.080 Uiso 1 1 calc R
C39 C 0.3291(3) 0.4369(3) 0.8514(3) 0.0658(6) Uani 1 1 d .
H39 H 0.2868 0.4268 0.9152 0.079 Uiso 1 1 calc R
C40 C 0.3589(3) 0.3172(2) 0.7729(3) 0.0697(7) Uani 1 1 d .
H40 H 0.3362 0.2261 0.7833 0.084 Uiso 1 1 calc R
C1 C -0.1929(4) 1.2490(7) 0.8399(4) 0.153(2) Uani 1 1 d .
H1A H -0.1202 1.3109 0.8218 0.229 Uiso 1 1 calc R
H1B H -0.2935 1.2647 0.7998 0.229 Uiso 1 1 calc R
H1C H -0.1943 1.1481 0.8001 0.229 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C10 S1 C8 88.48(8) . .
C13 O2 B2 116.54(13) . .
C8 N2 C10 110.89(13) 2_677 .
C8 N2 B2 118.66(13) 2_677 .
C10 N2 B2 130.05(13) . .
N2 C10 C10 114.66(17) . 2_677
N2 C10 S1 133.89(12) . .
C10 C10 S1 111.44(15) 2_677 .
N2 C8 C4 120.64(14) 2_677 .
N2 C8 S1 114.52(12) 2_677 .
C4 C8 S1 124.82(13) . .
C32 C33 C34 116.52(17) . .
C32 C33 B2 121.28(16) . .
C34 C33 B2 122.20(15) . .
C38 C37 C42 116.79(16) . .
C38 C37 B2 123.55(14) . .
C42 C37 B2 119.61(15) . .
O2 B2 C33 110.00(13) . .
O2 B2 C37 112.53(13) . .
C33 B2 C37 116.28(14) . .
O2 B2 N2 102.19(12) . .
C33 B2 N2 108.60(12) . .
C37 B2 N2 106.13(12) . .
C3 C4 C13 120.99(15) . 2_677
C3 C4 C8 122.67(15) . .
C13 C4 C8 116.32(15) 2_677 .
O2 C13 C14 119.80(16) . .
O2 C13 C4 122.04(15) . 2_677
C14 C13 C4 118.15(17) . 2_677
C2 C3 C4 119.18(17) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C37 C38 C39 121.27(19) . .
C37 C38 H38 119.4 . .
C39 C38 H38 119.4 . .
C41 C42 C37 122.0(2) . .
C41 C42 H42 119.0 . .
C37 C42 H42 119.0 . .
C35 C34 C33 122.01(19) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C2 O4 C1 119.0(2) . .
C31 C32 C33 121.7(2) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
O4 C2 C3 125.05(19) . .
O4 C2 C7 115.18(18) . .
C3 C2 C7 119.77(19) . .
C14 C7 C2 121.28(18) 2_677 .
C14 C7 H7 119.4 2_677 .
C2 C7 H7 119.4 . .
C7 C14 C13 120.56(18) 2_677 .
C7 C14 H14 119.7 2_677 .
C13 C14 H14 119.7 . .
C40 C41 C42 120.0(2) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C36 C35 C34 119.9(2) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 119.8(2) . .
C35 C36 H36 120.1 . .
C31 C36 H36 120.1 . .
C36 C31 C32 120.1(2) . .
C36 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C40 C39 C38 119.8(2) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C41 C40 C39 120.19(19) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
O4 C1 H1A 109.5 . .
O4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C10 1.7189(16) .
S1 C8 1.7386(17) .
O2 C13 1.344(2) .
O2 B2 1.480(2) .
N2 C8 1.330(2) 2_677
N2 C10 1.3675(19) .
N2 B2 1.649(2) .
C10 C10 1.367(3) 2_677
C8 N2 1.330(2) 2_677
C8 C4 1.445(2) .
C33 C32 1.389(2) .
C33 C34 1.393(3) .
C33 B2 1.606(2) .
C37 C38 1.384(2) .
C37 C42 1.398(2) .
C37 B2 1.611(2) .
C4 C3 1.403(3) .
C4 C13 1.404(2) 2_677
C13 C14 1.397(2) .
C13 C4 1.404(2) 2_677
C3 C2 1.373(3) .
C3 H3 0.9300 .
C38 C39 1.395(3) .
C38 H38 0.9300 .
C42 C41 1.376(3) .
C42 H42 0.9300 .
C34 C35 1.391(3) .
C34 H34 0.9300 .
O4 C2 1.368(3) .
O4 C1 1.369(4) .
C32 C31 1.391(3) .
C32 H32 0.9300 .
C2 C7 1.399(3) .
C7 C14 1.358(3) 2_677
C7 H7 0.9300 .
C14 C7 1.358(3) 2_677
C14 H14 0.9300 .
C41 C40 1.359(4) .
C41 H41 0.9300 .
C35 C36 1.366(3) .
C35 H35 0.9300 .
C36 C31 1.376(4) .
C36 H36 0.9300 .
C31 H31 0.9300 .
C39 C40 1.376(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135752
