#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:34:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178397 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/19/4021983.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_4021983
loop_
_publ_author_name
'Mao-Sen Yuan'
'Qi Fang'
'Zhi-Qiang Liu'
'Jian-Ping Guo'
'Hong-Yu Chen'
'Wen-Tao Yu'
'Gang Xue'
'Dian-Sheng Liu'
_publ_section_title
;
 Acceptor or Donor (Diaryl B or N) Substituted Octupolar Truxene:
 Synthesis, Structure, and Charge-Transfer-Enhanced Fluorescence
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7858
_journal_page_last               7861
_journal_paper_doi               10.1021/jo061210i
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C93 H105 B3'
_chemical_formula_sum            'C93 H105 B3'
_chemical_formula_weight         1255.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.383(4)
_cell_length_b                   36.383(4)
_cell_length_c                   36.383(4)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.872
_cell_measurement_theta_min      2.239
_cell_volume                     48160(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCd area detector'
_diffrn_measurement_method       'phi and 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  0.2530
_diffrn_reflns_av_sigmaI/netI    0.1352
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            94952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        4.20
_exptl_absorpt_coefficient_mu    0.038
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             10848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.00007(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.0693
_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)+(0.1050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                2351
_reflns_number_total             6972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061210isi20060613_123953.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021983
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
C1 C 0.06601(12) 0.97925(12) 0.93412(12) 0.0615(11) Uani 1 1 d .
C2 C 0.09578(13) 0.97233(13) 0.91217(13) 0.0733(13) Uani 1 1 d .
H2A H 0.1004 0.9876 0.8922 0.088 Uiso 1 1 calc R
C3 C 0.11965(12) 0.94244(13) 0.91929(13) 0.0704(13) Uani 1 1 d .
C4 C 0.11031(13) 0.92151(14) 0.94988(14) 0.0777(14) Uani 1 1 d .
H4A H 0.1251 0.9014 0.9555 0.093 Uiso 1 1 calc R
C5 C 0.08107(13) 0.92835(13) 0.97209(12) 0.0741(14) Uani 1 1 d .
H5A H 0.0765 0.9132 0.9922 0.089 Uiso 1 1 calc R
C6 C 0.05811(11) 0.95782(12) 0.96484(12) 0.0612(12) Uani 1 1 d .
C7 C 0.02541(12) 0.97347(12) 0.98289(12) 0.0629(12) Uani 1 1 d .
C8 C 0.00518(13) 0.96272(12) 1.01460(12) 0.0645(12) Uani 1 1 d .
C9 C 0.03953(12) 1.01090(12) 0.92982(12) 0.0650(12) Uani 1 1 d .
C10 C 0.01920(15) 1.00729(15) 0.89300(13) 0.0825(15) Uani 1 1 d .
H10A H 0.0033 1.0285 0.8898 0.099 Uiso 1 1 calc R
H10B H 0.0371 1.0074 0.8732 0.099 Uiso 1 1 calc R
C11 C -0.00405(18) 0.9722(2) 0.89014(17) 0.130(2) Uani 1 1 d .
H11A H -0.0161 0.9715 0.8667 0.195 Uiso 1 1 calc R
H11B H -0.0222 0.9721 0.9093 0.195 Uiso 1 1 calc R
H11C H 0.0115 0.9511 0.8927 0.195 Uiso 1 1 calc R
C12 C 0.06120(14) 1.04714(13) 0.93247(16) 0.0856(15) Uani 1 1 d .
H12A H 0.0795 1.0474 0.9131 0.103 Uiso 1 1 calc R
H12B H 0.0444 1.0674 0.9279 0.103 Uiso 1 1 calc R
C13 C 0.08030(18) 1.05377(17) 0.96884(19) 0.125(2) Uani 1 1 d .
H13A H 0.0930 1.0769 0.9680 0.188 Uiso 1 1 calc R
H13B H 0.0976 1.0344 0.9734 0.188 Uiso 1 1 calc R
H13C H 0.0624 1.0543 0.9882 0.188 Uiso 1 1 calc R
C14 C 0.16896(13) 0.96744(16) 0.87100(15) 0.0768(14) Uani 1 1 d .
C15 C 0.17646(14) 1.00277(19) 0.88464(18) 0.0921(16) Uani 1 1 d .
C16 C 0.18436(15) 1.03076(18) 0.8599(2) 0.1107(19) Uani 1 1 d .
H16A H 0.1891 1.0539 0.8696 0.133 Uiso 1 1 calc R
C17 C 0.18574(19) 1.0273(2) 0.8234(2) 0.116(2) Uani 1 1 d .
C18 C 0.17872(19) 0.9927(2) 0.81002(18) 0.120(2) Uani 1 1 d .
H18A H 0.1787 0.9890 0.7847 0.144 Uiso 1 1 calc R
C19 C 0.17161(15) 0.96309(17) 0.83320(18) 0.0973(17) Uani 1 1 d .
C20 C 0.17740(16) 1.01099(16) 0.92555(17) 0.1143(19) Uani 1 1 d .
H20A H 0.1832 1.0365 0.9293 0.171 Uiso 1 1 calc R
H20B H 0.1958 0.9960 0.9371 0.171 Uiso 1 1 calc R
H20C H 0.1538 1.0057 0.9361 0.171 Uiso 1 1 calc R
C21 C 0.1911(3) 1.0589(2) 0.7977(2) 0.179(3) Uani 1 1 d .
H21A H 0.1951 1.0810 0.8116 0.269 Uiso 1 1 calc R
H21B H 0.1696 1.0618 0.7827 0.269 Uiso 1 1 calc R
H21C H 0.2120 1.0543 0.7823 0.269 Uiso 1 1 calc R
C22 C 0.1645(2) 0.92544(17) 0.81444(16) 0.130(2) Uani 1 1 d .
H22A H 0.1675 0.9279 0.7883 0.195 Uiso 1 1 calc R
H22B H 0.1399 0.9175 0.8197 0.195 Uiso 1 1 calc R
H22C H 0.1816 0.9076 0.8237 0.195 Uiso 1 1 calc R
C23 C 0.17439(16) 0.89662(17) 0.90075(13) 0.0837(15) Uani 1 1 d .
C24 C 0.21068(18) 0.8939(2) 0.91404(16) 0.1038(19) Uani 1 1 d .
C25 C 0.2254(2) 0.8609(3) 0.9220(2) 0.123(2) Uani 1 1 d .
H25A H 0.2482 0.8600 0.9335 0.148 Uiso 1 1 calc R
C26 C 0.2076(3) 0.8281(3) 0.91360(19) 0.130(3) Uani 1 1 d .
C27 C 0.1732(2) 0.83068(17) 0.89983(15) 0.1068(19) Uani 1 1 d .
H27A H 0.1607 0.8090 0.8945 0.128 Uiso 1 1 calc R
C28 C 0.15546(17) 0.86385(17) 0.89316(14) 0.0850(15) Uani 1 1 d .
C29 C 0.23413(19) 0.9277(2) 0.9238(2) 0.151(3) Uani 1 1 d .
H29A H 0.2579 0.9198 0.9322 0.226 Uiso 1 1 calc R
H29B H 0.2222 0.9415 0.9429 0.226 Uiso 1 1 calc R
H29C H 0.2370 0.9430 0.9025 0.226 Uiso 1 1 calc R
C30 C 0.2246(3) 0.7905(2) 0.9212(2) 0.195(4) Uani 1 1 d .
H30A H 0.2079 0.7716 0.9133 0.293 Uiso 1 1 calc R
H30B H 0.2291 0.7880 0.9471 0.293 Uiso 1 1 calc R
H30C H 0.2473 0.7883 0.9081 0.293 Uiso 1 1 calc R
C31 C 0.11750(19) 0.86311(16) 0.87707(18) 0.124(2) Uani 1 1 d .
H31A H 0.1097 0.8381 0.8741 0.187 Uiso 1 1 calc R
H31B H 0.1177 0.8752 0.8536 0.187 Uiso 1 1 calc R
H31C H 0.1008 0.8756 0.8933 0.187 Uiso 1 1 calc R
B1 B 0.15522(16) 0.93559(17) 0.89645(16) 0.0786(17) Uani 1 1 d .
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'
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
C2 C1 C6 121.9(4) . .
C2 C1 C9 125.8(4) . .
C6 C1 C9 112.2(4) . .
C1 C2 C3 121.3(4) . .
C1 C2 H2A 119.3 . .
C3 C2 H2A 119.3 . .
C4 C3 C2 114.7(4) . .
C4 C3 B1 122.8(4) . .
C2 C3 B1 122.3(4) . .
C5 C4 C3 124.5(4) . .
C5 C4 H4A 117.7 . .
C3 C4 H4A 117.7 . .
C4 C5 C6 120.1(4) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 117.5(4) . .
C5 C6 C7 134.5(4) . .
C1 C6 C7 107.9(4) . .
C8 C7 C8 119.9(4) 5_465 .
C8 C7 C6 107.9(4) 5_465 .
C8 C7 C6 132.3(4) . .
C7 C8 C7 120.1(4) 9_456 .
C7 C8 C9 110.7(4) 9_456 9_456
C7 C8 C9 129.1(4) . 9_456
C1 C9 C8 101.3(3) . 5_465
C1 C9 C10 109.4(4) . .
C8 C9 C10 112.9(4) 5_465 .
C1 C9 C12 108.7(4) . .
C8 C9 C12 112.0(4) 5_465 .
C10 C9 C12 112.0(4) . .
C11 C10 C9 113.3(4) . .
C11 C10 H10A 108.9 . .
C9 C10 H10A 108.9 . .
C11 C10 H10B 108.9 . .
C9 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C9 115.2(4) . .
C13 C12 H12A 108.5 . .
C9 C12 H12A 108.5 . .
C13 C12 H12B 108.5 . .
C9 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C14 C15 116.2(5) . .
C19 C14 B1 121.6(5) . .
C15 C14 B1 122.1(5) . .
C16 C15 C14 118.8(6) . .
C16 C15 C20 119.1(6) . .
C14 C15 C20 122.1(5) . .
C17 C16 C15 125.7(6) . .
C17 C16 H16A 117.1 . .
C15 C16 H16A 117.1 . .
C16 C17 C18 115.6(6) . .
C16 C17 C21 123.8(8) . .
C18 C17 C21 120.4(7) . .
C17 C18 C19 121.9(6) . .
C17 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C14 C19 C18 121.7(6) . .
C14 C19 C22 121.6(5) . .
C18 C19 C22 116.6(6) . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 117.9(6) . .
C28 C23 B1 121.5(5) . .
C24 C23 B1 120.5(6) . .
C25 C24 C23 120.5(7) . .
C25 C24 C29 116.2(7) . .
C23 C24 C29 123.0(6) . .
C24 C25 C26 122.3(7) . .
C24 C25 H25A 118.9 . .
C26 C25 H25A 118.9 . .
C27 C26 C25 116.8(7) . .
C27 C26 C30 120.2(10) . .
C25 C26 C30 122.8(9) . .
C26 C27 C28 123.7(7) . .
C26 C27 H27A 118.1 . .
C28 C27 H27A 118.1 . .
C27 C28 C23 118.3(6) . .
C27 C28 C31 118.7(6) . .
C23 C28 C31 122.9(5) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C3 B1 C14 117.5(4) . .
C3 B1 C23 117.1(5) . .
C14 B1 C23 125.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.369(6) .
C1 C6 1.393(5) .
C1 C9 1.510(6) .
C2 C3 1.415(6) .
C2 H2A 0.9300 .
C3 C4 1.391(6) .
C3 B1 1.558(7) .
C4 C5 1.359(6) .
C4 H4A 0.9300 .
C5 C6 1.385(6) .
C5 H5A 0.9300 .
C6 C7 1.473(6) .
C7 C8 1.423(5) 5_465
C7 C8 1.423(6) .
C8 C7 1.423(5) 9_456
C8 C9 1.516(6) 9_456
C9 C8 1.516(6) 5_465
C9 C10 1.536(6) .
C9 C12 1.539(6) .
C10 C11 1.534(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.514(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C19 1.388(7) .
C14 C15 1.405(7) .
C14 B1 1.565(8) .
C15 C16 1.389(8) .
C15 C20 1.518(8) .
C16 C17 1.334(8) .
C16 H16A 0.9300 .
C17 C18 1.375(8) .
C17 C21 1.495(9) .
C18 C19 1.392(8) .
C18 H18A 0.9300 .
C19 C22 1.552(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C28 1.404(7) .
C23 C24 1.409(7) .
C23 B1 1.588(8) .
C24 C25 1.347(8) .
C24 C29 1.538(9) .
C25 C26 1.392(10) .
C25 H25A 0.9300 .
C26 C27 1.352(9) .
C26 C30 1.524(10) .
C27 C28 1.391(7) .
C27 H27A 0.9300 .
C28 C31 1.500(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
