#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:34:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178397 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/19/4021982.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_4021982
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         'C39 H39 Br3, 3(H2 O)'
_chemical_formula_sum            'C39 H45 Br3 O3'
_chemical_formula_weight         801.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   19.732(2)
_cell_length_b                   19.732(2)
_cell_length_c                   19.732(2)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.882
_cell_measurement_theta_min      2.308
_cell_volume                     7683.2(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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    Sir-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30383
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  0.5685
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0457
_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)+(0.0621P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                1078
_reflns_number_total             2273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061210isi20060613_123832.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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4021982
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'
'-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'
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
O1 O 0.5188(6) 0.4814(6) 0.8989(5) 0.437(8) Uani 1 1 d .
H1 H 0.5535 0.4531 0.8997 0.655 Uiso 1 1 d R
H2 H 0.5192 0.4974 0.9403 0.655 Uiso 1 1 d R
Br1 Br 0.18842(4) 0.53201(3) 0.99851(3) 0.1169(4) Uani 1 1 d .
C1 C 0.2380(2) 0.4056(2) 0.8395(2) 0.0507(12) Uani 1 1 d .
C2 C 0.2383(3) 0.4585(2) 0.8856(2) 0.0704(15) Uani 1 1 d .
H2A H 0.2711 0.4922 0.8833 0.084 Uiso 1 1 calc R
C3 C 0.1885(3) 0.4600(2) 0.9351(2) 0.0615(13) Uani 1 1 d .
C4 C 0.1408(2) 0.4105(2) 0.9393(2) 0.0514(12) Uani 1 1 d .
H4A H 0.1080 0.4122 0.9731 0.062 Uiso 1 1 calc R
C5 C 0.1411(2) 0.3576(2) 0.8932(2) 0.0468(11) Uani 1 1 d .
H5A H 0.1085 0.3236 0.8966 0.056 Uiso 1 1 calc R
C6 C 0.1897(2) 0.3545(2) 0.8415(2) 0.0403(10) Uani 1 1 d .
C7 C 0.2035(2) 0.30772(19) 0.78500(19) 0.0370(10) Uani 1 1 d .
C8 C 0.26098(19) 0.33090(18) 0.7504(2) 0.0379(10) Uani 1 1 d .
C9 C 0.2879(2) 0.3953(2) 0.7827(2) 0.0482(11) Uani 1 1 d .
C10 C 0.3592(2) 0.3869(3) 0.8133(2) 0.0701(15) Uani 1 1 d .
H10A H 0.3911 0.3782 0.7769 0.084 Uiso 1 1 calc R
H10B H 0.3723 0.4292 0.8347 0.084 Uiso 1 1 calc R
C11 C 0.3648(3) 0.3304(4) 0.8651(3) 0.112(2) Uani 1 1 d .
H11A H 0.4104 0.3282 0.8817 0.168 Uiso 1 1 calc R
H11B H 0.3530 0.2881 0.8442 0.168 Uiso 1 1 calc R
H11C H 0.3344 0.3393 0.9021 0.168 Uiso 1 1 calc R
C12 C 0.2843(3) 0.4563(2) 0.7338(3) 0.0703(15) Uani 1 1 d .
H12A H 0.2953 0.4972 0.7587 0.084 Uiso 1 1 calc R
H12B H 0.3183 0.4505 0.6988 0.084 Uiso 1 1 calc R
C13 C 0.2155(3) 0.4652(3) 0.7003(3) 0.120(2) Uani 1 1 d .
H13A H 0.2168 0.5038 0.6707 0.179 Uiso 1 1 calc R
H13B H 0.1816 0.4721 0.7345 0.179 Uiso 1 1 calc R
H13C H 0.2047 0.4254 0.6745 0.179 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'
Br Br -0.2901 2.4595 '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
H1 O1 H2 101.9 . .
C2 C1 C6 122.1(4) . .
C2 C1 C9 126.0(4) . .
C6 C1 C9 111.9(4) . .
C1 C2 C3 118.5(4) . .
C1 C2 H2A 120.8 . .
C3 C2 H2A 120.8 . .
C4 C3 C2 121.1(4) . .
C4 C3 Br1 120.0(4) . .
C2 C3 Br1 118.9(4) . .
C3 C4 C5 120.0(4) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C6 120.8(4) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C1 C6 C5 117.4(4) . .
C1 C6 C7 107.8(4) . .
C5 C6 C7 134.8(4) . .
C8 C7 C8 119.3(4) . 12_565
C8 C7 C6 108.4(4) . .
C8 C7 C6 132.3(4) 12_565 .
C7 C8 C7 120.7(4) . 6_456
C7 C8 C9 110.6(4) . .
C7 C8 C9 128.7(4) 6_456 .
C1 C9 C8 101.4(3) . .
C1 C9 C10 108.6(4) . .
C8 C9 C10 113.2(4) . .
C1 C9 C12 109.3(4) . .
C8 C9 C12 111.9(4) . .
C10 C9 C12 111.8(4) . .
C11 C10 C9 114.2(4) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
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 113.8(4) . .
C13 C12 H12A 108.8 . .
C9 C12 H12A 108.8 . .
C13 C12 H12B 108.8 . .
C9 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 H1 0.8848 .
O1 H2 0.8748 .
Br1 C3 1.893(4) .
C1 C2 1.383(6) .
C1 C6 1.388(5) .
C1 C9 1.506(5) .
C2 C3 1.387(6) .
C2 H2A 0.9300 .
C3 C4 1.359(6) .
C4 C5 1.385(5) .
C4 H4A 0.9300 .
C5 C6 1.401(5) .
C5 H5A 0.9300 .
C6 C7 1.474(5) .
C7 C8 1.401(5) .
C7 C8 1.414(5) 12_565
C8 C7 1.414(5) 6_456
C8 C9 1.519(5) .
C9 C10 1.540(6) .
C9 C12 1.544(6) .
C10 C11 1.515(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.519(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H2 O1 0.87 1.84 2.299(17) 110.9 7_665
O1 H1 O1 0.88 2.05 2.299(17) 94.7 10_646
