#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:00:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180460 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/29/7212928.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_7212928
loop_
_publ_author_name
'Xia, Zhen-Yuan'
'Su, Jian-Hua'
'Wong, Wai-Yeung'
'Wang, Lei'
'Cheah, Kok-Wai'
'Tian, He'
'Chen, Chin H.'
_publ_section_title
;
 High performance organic light-emitting diodes based on
 tetra(methoxy)-containing anthracene derivatives as a hole transport and
 electron-blocking layer
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8382
_journal_paper_doi               10.1039/c0jm01297a
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C36 H38 O4'
_chemical_formula_weight         534.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.215(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.187(2)
_cell_length_b                   21.305(6)
_cell_length_c                   8.621(3)
_cell_measurement_reflns_used    5753
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.49
_cell_volume                     1501.3(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ 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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.033(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   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0717
_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)+(0.1224P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                1426
_reflns_number_total             2511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm01297a.txt
_cod_data_source_block           wy2048wm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1501.4(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7212928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-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
C1 C -0.1083(4) 0.41157(13) 0.2292(3) 0.0309(8) Uani 1 1 d .
C2 C -0.0048(4) 0.40913(15) 0.3646(4) 0.0388(9) Uani 1 1 d .
C3 C -0.0452(5) 0.37012(18) 0.4856(4) 0.0491(10) Uani 1 1 d .
H3A H 0.0251 0.3689 0.5771 0.059 Uiso 1 1 calc R
C4 C -0.1800(6) 0.33401(16) 0.4783(4) 0.0500(11) Uani 1 1 d .
C5 C -0.2821(5) 0.33689(15) 0.3460(4) 0.0479(10) Uani 1 1 d .
H5A H -0.3786 0.3120 0.3399 0.057 Uiso 1 1 calc R
C6 C -0.2479(4) 0.37542(15) 0.2201(4) 0.0369(8) Uani 1 1 d .
C7 C 0.1499(5) 0.4474(2) 0.3816(5) 0.0669(12) Uani 1 1 d .
H7A H 0.2047 0.4394 0.4837 0.100 Uiso 1 1 calc R
H7B H 0.1228 0.4921 0.3723 0.100 Uiso 1 1 calc R
H7C H 0.2227 0.4356 0.3000 0.100 Uiso 1 1 calc R
C8 C -0.2210(8) 0.2909(2) 0.6100(5) 0.097(2) Uani 1 1 d .
H8A H -0.1368 0.2948 0.6949 0.146 Uiso 1 1 calc R
H8B H -0.2251 0.2474 0.5728 0.146 Uiso 1 1 calc R
H8C H -0.3276 0.3026 0.6477 0.146 Uiso 1 1 calc R
C9 C -0.3638(6) 0.3783(2) 0.0770(5) 0.0731(14) Uani 1 1 d .
H9A H -0.3208 0.4077 0.0018 0.110 Uiso 1 1 calc R
H9B H -0.4715 0.3927 0.1064 0.110 Uiso 1 1 calc R
H9C H -0.3741 0.3365 0.0302 0.110 Uiso 1 1 calc R
C10 C -0.0606(5) 0.45536(15) 0.1039(4) 0.0419(9) Uani 1 1 d .
C11 C 0.0596(4) 0.43741(14) 0.0019(3) 0.0308(8) Uani 1 1 d .
C12 C 0.1235(4) 0.37513(14) -0.0031(4) 0.0373(8) Uani 1 1 d .
H12A H 0.0809 0.3441 0.0628 0.045 Uiso 1 1 calc R
C13 C 0.2421(4) 0.35852(14) -0.0978(4) 0.0334(8) Uani 1 1 d .
C14 C 0.3133(4) 0.40574(15) -0.1913(3) 0.0327(8) Uani 1 1 d .
C15 C 0.2526(4) 0.46464(15) -0.1927(4) 0.0389(9) Uani 1 1 d .
H15A H 0.2972 0.4949 -0.2594 0.047 Uiso 1 1 calc R
C16 C 0.1247(4) 0.48307(14) -0.0985(3) 0.0321(8) Uani 1 1 d .
C17 C 0.2435(6) 0.25211(17) -0.0178(6) 0.0791(16) Uani 1 1 d .
H17A H 0.2993 0.2124 -0.0368 0.119 Uiso 1 1 calc R
H17B H 0.1261 0.2474 -0.0439 0.119 Uiso 1 1 calc R
H17C H 0.2607 0.2635 0.0920 0.119 Uiso 1 1 calc R
C18 C 0.5402(5) 0.43374(17) -0.3364(5) 0.0563(11) Uani 1 1 d .
H18A H 0.6276 0.4146 -0.3934 0.084 Uiso 1 1 calc R
H18B H 0.5884 0.4594 -0.2514 0.084 Uiso 1 1 calc R
H18C H 0.4723 0.4602 -0.4071 0.084 Uiso 1 1 calc R
O1 O 0.3083(3) 0.30027(10) -0.1122(3) 0.0427(7) Uani 1 1 d .
O2 O 0.4408(3) 0.38532(10) -0.2740(2) 0.0422(7) 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'
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
C6 C1 C2 119.1(3) . .
C6 C1 C10 123.9(3) . .
C2 C1 C10 117.0(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 C7 119.0(3) . .
C1 C2 C7 121.7(3) . .
C4 C3 C2 122.5(3) . .
C4 C3 H3A 118.8 . .
C2 C3 H3A 118.8 . .
C3 C4 C5 118.2(3) . .
C3 C4 C8 121.9(4) . .
C5 C4 C8 119.9(4) . .
C4 C5 C6 121.9(3) . .
C4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C1 C6 C5 119.0(3) . .
C1 C6 C9 120.2(3) . .
C5 C6 C9 120.8(3) . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C16 120.2(3) . 3_565
C11 C10 C1 120.1(3) . .
C16 C10 C1 119.5(3) 3_565 .
C10 C11 C16 119.5(3) . .
C10 C11 C12 122.7(3) . .
C16 C11 C12 117.8(3) . .
C13 C12 C11 122.6(3) . .
C13 C12 H12A 118.7 . .
C11 C12 H12A 118.7 . .
C12 C13 O1 126.6(3) . .
C12 C13 C14 119.0(3) . .
O1 C13 C14 114.3(3) . .
C15 C14 O2 125.6(3) . .
C15 C14 C13 119.8(3) . .
O2 C14 C13 114.6(3) . .
C14 C15 C16 122.4(3) . .
C14 C15 H15A 118.8 . .
C16 C15 H15A 118.8 . .
C10 C16 C15 121.6(3) 3_565 .
C10 C16 C11 120.2(3) 3_565 .
C15 C16 C11 118.2(3) . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O2 C18 H18A 109.5 . .
O2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 O1 C17 116.1(3) . .
C14 O2 C18 115.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.377(5) .
C1 C2 1.404(4) .
C1 C10 1.496(4) .
C2 C3 1.389(5) .
C2 C7 1.506(5) .
C3 C4 1.344(6) .
C3 H3A 0.9500 .
C4 C5 1.377(5) .
C4 C8 1.512(5) .
C5 C6 1.401(5) .
C5 H5A 0.9500 .
C6 C9 1.515(5) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.409(5) .
C10 C16 1.413(4) 3_565
C11 C16 1.425(4) .
C11 C12 1.428(4) .
C12 C13 1.350(5) .
C12 H12A 0.9500 .
C13 O1 1.363(4) .
C13 C14 1.433(4) .
C14 C15 1.350(4) .
C14 O2 1.368(4) .
C15 C16 1.416(5) .
C15 H15A 0.9500 .
C16 C10 1.413(4) 3_565
C17 O1 1.430(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O2 1.437(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
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_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.3(5) . .
C10 C1 C2 C3 178.8(3) . .
C6 C1 C2 C7 179.9(3) . .
C10 C1 C2 C7 -1.7(5) . .
C1 C2 C3 C4 0.4(5) . .
C7 C2 C3 C4 -179.2(4) . .
C2 C3 C4 C5 -0.9(6) . .
C2 C3 C4 C8 178.9(3) . .
C3 C4 C5 C6 0.8(5) . .
C8 C4 C5 C6 -179.0(3) . .
C2 C1 C6 C5 -0.4(5) . .
C10 C1 C6 C5 -178.7(3) . .
C2 C1 C6 C9 178.5(3) . .
C10 C1 C6 C9 0.2(5) . .
C4 C5 C6 C1 -0.2(5) . .
C4 C5 C6 C9 -179.1(4) . .
C6 C1 C10 C11 -101.2(4) . .
C2 C1 C10 C11 80.4(4) . .
C6 C1 C10 C16 85.0(4) . 3_565
C2 C1 C10 C16 -93.3(4) . 3_565
C16 C10 C11 C16 4.7(5) 3_565 .
C1 C10 C11 C16 -169.0(3) . .
C16 C10 C11 C12 -177.0(3) 3_565 .
C1 C10 C11 C12 9.3(5) . .
C10 C11 C12 C13 -178.0(3) . .
C16 C11 C12 C13 0.3(5) . .
C11 C12 C13 O1 -178.9(3) . .
C11 C12 C13 C14 3.4(5) . .
C12 C13 C14 C15 -5.2(5) . .
O1 C13 C14 C15 176.8(3) . .
C12 C13 C14 O2 175.1(3) . .
O1 C13 C14 O2 -2.9(4) . .
O2 C14 C15 C16 -177.1(3) . .
C13 C14 C15 C16 3.3(5) . .
C14 C15 C16 C10 -178.7(3) . 3_565
C14 C15 C16 C11 0.5(5) . .
C10 C11 C16 C10 -4.7(5) . 3_565
C12 C11 C16 C10 176.9(3) . 3_565
C10 C11 C16 C15 176.1(3) . .
C12 C11 C16 C15 -2.3(4) . .
C12 C13 O1 C17 0.6(5) . .
C14 C13 O1 C17 178.5(3) . .
C15 C14 O2 C18 15.5(5) . .
C13 C14 O2 C18 -164.8(3) . .
