#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006932
loop_
_publ_author_name
'Centore, R.'
'Tuzi, A.'
_publ_section_title
;
 Bis(4-butoxyphenyl) Terephthalate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              107
_journal_page_last               109
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C28 H30 O6'
_chemical_formula_sum            'C28 H30 O6'
_chemical_formula_weight         462.541
_chemical_melting_point          460.4
_chemical_name_systematic
;
bis(4-butoxyphenyl)terephthalate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.37(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.019(5)
_cell_length_b                   5.4320(10)
_cell_length_c                   8.055(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      13.8
_cell_volume                     1220.6(8)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTO (Motherwell & Clegg, 1978)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2501
_diffrn_reflns_theta_max         75.0
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   'refdelf DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.895
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2056
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'calc w = 4F~o~^2^/[\s^2^(F~o~^2^)+(0.05F~o~^2^)^2^]'
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2056
_reflns_number_total             2501
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    ha1195.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_database_code               2006932
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0459(5) 0.0636(7) 0.0561(6) 0.0030(5) 0.0115(5) 0.0116(5)
O2 0.0452(5) 0.0542(6) 0.0564(6) -0.0033(5) 0.0113(4) -0.0095(5)
O3 0.0545(7) 0.1183(9) 0.1580(10) -0.0039(7) 0.0145(8) -0.0915(8)
C1 0.0730(10) 0.125(2) 0.113(2) 0.0090(10) 0.0330(10) -0.018(2)
C2 0.0630(10) 0.0820(10) 0.0740(10) -0.0040(10) 0.0165(9) -0.0100(10)
C3 0.0539(8) 0.0730(10) 0.0720(10) -0.0112(9) 0.0168(8) -0.0030(10)
C4 0.0560(8) 0.0593(9) 0.0617(9) -0.0062(8) 0.0167(7) 0.0043(8)
C5 0.0454(7) 0.0483(7) 0.0376(6) 0.0008(6) 0.0059(6) -0.0013(6)
C6 0.0526(8) 0.0484(8) 0.0477(8) -0.0003(7) 0.0092(6) 0.0072(6)
C7 0.0520(8) 0.0475(8) 0.0475(8) 0.0052(7) 0.0045(7) 0.0040(7)
C8 0.0439(7) 0.0474(7) 0.0422(7) -0.0009(6) 0.0072(6) -0.0062(6)
C9 0.0541(8) 0.0443(7) 0.0484(7) -0.0027(6) 0.0096(6) 0.0040(6)
C10 0.0522(8) 0.0460(7) 0.0481(7) 0.0037(6) 0.0065(6) 0.0054(7)
C11 0.0483(8) 0.0556(8) 0.0549(8) -0.0001(7) 0.0052(7) -0.0118(7)
C12 0.0450(7) 0.0459(7) 0.0425(7) 0.0010(6) 0.0040(6) -0.0004(6)
C13 0.0486(8) 0.0468(7) 0.0550(8) -0.0029(6) 0.0042(7) -0.0082(7)
C14 0.0504(8) 0.0477(7) 0.0582(9) 0.0003(7) 0.0062(7) -0.0108(7)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
O1 0.31763(4) -0.0058(2) -0.14600(10) 0.0551(4) Uani
O2 0.12815(4) 0.0479(2) -0.01280(10) 0.0519(3) Uani
O3 0.10527(5) -0.2842(3) -0.1608(2) 0.1104(5) Uani
C1 0.45035(8) -0.1686(6) -0.3616(3) 0.1030(10) Uani
C2 0.39828(7) -0.1216(4) -0.3411(3) 0.0729(6) Uani
C3 0.38939(6) 0.1193(4) -0.2563(2) 0.0661(5) Uani
C4 0.33714(6) 0.1787(3) -0.2464(2) 0.0588(5) Uani
C5 0.26996(5) 0.0133(3) -0.1213(2) 0.0438(4) Uani
C6 0.24026(6) 0.2007(3) -0.1857(2) 0.0496(5) Uani
C7 0.19269(6) 0.2053(3) -0.1509(2) 0.0492(5) Uani
C8 0.17559(5) 0.0240(3) -0.0538(2) 0.0445(4) Uani
C9 0.20471(6) -0.1651(3) 0.0115(2) 0.0489(4) Uani
C10 0.25205(6) -0.1686(3) -0.0226(2) 0.0489(4) Uani
C11 0.09551(6) -0.1136(3) -0.0772(2) 0.0531(5) Uani
C12 0.04652(5) -0.0513(3) -0.0347(2) 0.0446(4) Uani
C13 0.03701(6) 0.1584(3) 0.0557(2) 0.0503(4) Uani
C14 0.00931(6) -0.2082(3) -0.0894(2) 0.0522(5) Uani
H11 0.4710(10) -0.154(7) -0.257(4) 0.140(10) Uiso
H21 0.4570(10) -0.329(6) -0.405(3) 0.110(10) Uiso
H31 0.4620(10) -0.029(6) -0.426(3) 0.1150(10) Uiso
H12 0.3851(8) -0.262(4) -0.286(2) 0.057(3) Uiso
H22 0.3786(9) -0.127(5) -0.448(3) 0.073(3) Uiso
H13 0.4052(7) 0.254(4) -0.313(2) 0.06(7) Uiso
H23 0.4088(8) 0.101(5) -0.140(3) 0.066(7) Uiso
H14 0.3164(6) 0.181(3) -0.362(2) 0.032(5) Uiso
H24 0.3329(7) 0.352(4) -0.188(2) 0.047(6) Uiso
HC6 0.2520(7) 0.328(4) -0.244(2) 0.043(5) Uiso
HC7 0.1715(6) 0.329(3) -0.190(2) 0.024(4) Uiso
HC9 0.1917(6) -0.294(3) 0.085(2) 0.025(5) Uiso
HC10 0.2732(7) -0.294(4) 0.024(2) 0.034(5) Uiso
HC13 0.0629(7) 0.270(3) 0.091(2) 0.033(5) Uiso
HC14 0.0167(7) -0.357(4) -0.147(2) 0.042(5) Uiso
loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_IV_Table_2.2B
H International_Tables_Vol_IV_Table_2.2B
O International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 1 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 C5 . 117.30(10) yes
C8 O2 C11 . 118.44(9) yes
C1 C2 C3 . 113.6(2) yes
C2 C3 C4 . 114.30(10) yes
O1 C4 C3 . 107.70(10) yes
O1 C5 C6 . 124.10(10) yes
O1 C5 C10 . 115.90(10) yes
C6 C5 C10 . 120.00(10) yes
C5 C6 C7 . 119.50(10) yes
C6 C7 C8 . 119.70(10) yes
O2 C8 C7 . 117.10(10) yes
O2 C8 C9 . 121.10(10) yes
C7 C8 C9 . 121.60(10) yes
C8 C9 C10 . 118.60(10) yes
C5 C10 C9 . 120.60(10) yes
O2 C11 O3 . 123.00(10) yes
O2 C11 C12 . 112.00(10) yes
O3 C11 C12 . 125.00(10) yes
C11 C12 C13 . 122.30(10) yes
C11 C12 C14 . 118.10(10) yes
C13 C12 C14 . 119.60(10) yes
C12 C13 C14 2_555 119.60(10) yes
C12 C14 C13 2_555 120.70(10) yes
C2 C1 H31 . 108(2) no
H14 C4 H24 . 108.0(10) no
H11 C1 H21 . 106(2) no
H11 C1 H31 . 101(2) no
H21 C1 H31 . 115(2) no
C1 C2 H12 . 109.0(10) no
C5 C6 HC6 . 121.0(10) no
C12 C13 HC13 . 119.7(9) no
C1 C2 H22 . 112.0(10) no
C7 C6 HC6 . 119.0(10) no
C14 C13 HC13 . 120.7(9) no
C3 C2 H12 . 113.0(10) no
C3 C2 H22 . 109.0(10) no
C6 C7 HC7 . 122.5(8) no
C12 C14 HC14 . 119.0(10) no
H12 C2 H22 . 100(2) no
C8 C7 HC7 . 117.7(10) no
C13 C14 HC14 . 121.0(10) no
C2 C3 H13 . 109.0(10) no
C2 C3 H23 . 103.0(10) no
C4 C3 H13 . 110.0(10) no
C4 C3 H23 . 114.0(10) no
C8 C9 HC9 . 120.4(8) no
H13 C3 H23 . 105(2) no
C10 C9 HC9 . 121.0(8) no
O1 C4 H14 . 107.5(8) no
C5 C10 HC10 . 119.2(9) no
O1 C4 H24 . 107.7(8) no
C9 C10 HC10 . 120.2(9) no
C2 C1 H11 . 112(2) no
C3 C4 H14 . 114.4(8) no
C2 C1 H21 . 114(2) no
C3 C4 H24 . 111.2(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.4280(10) yes
O1 C5 . 1.3730(10) yes
O2 C8 . 1.4050(10) yes
O2 C11 . 1.3360(10) yes
O3 C11 . 1.192(2) yes
C1 C2 . 1.505(2) yes
C2 C3 . 1.507(2) yes
C3 C4 . 1.509(2) yes
C5 C6 . 1.385(2) yes
C5 C10 . 1.391(2) yes
C6 C7 . 1.387(2) yes
C7 C8 . 1.372(2) yes
C8 C9 . 1.384(2) yes
C9 C10 . 1.380(2) yes
C11 C12 . 1.484(2) yes
C12 C13 . 1.391(2) yes
C12 C14 . 1.386(2) yes
C13 C14 2_555 1.377(2) yes
C3 H13 . 0.99(2) no
C9 HC9 . 1.010(10) no
C3 H23 . 1.04(2) no
C10 HC10 . 0.96(2) no
C4 H14 . 1.05(2) no
C4 H24 . 1.07(2) no
C1 H11 . 0.98(3) no
C1 H21 . 0.96(3) no
C13 HC13 . 0.97(2) no
C1 H31 . 0.99(3) no
C6 HC6 . 0.91(2) no
C14 HC14 . 0.96(2) no
C2 H12 . 0.98(2) no
C7 HC7 . 0.930(10) no
C2 H22 . 0.98(2) no
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_publ_flag
C5 O1 C4 C3 -179.8(2) yes
C4 O1 C5 C6 -0.8(2) no
C4 O1 C5 C10 -179.80(10) yes
C11 O2 C8 C7 112.2(2) yes
C11 O2 C8 C9 -72.4(2) no
C8 O2 C11 O3 4.0(2) no
C8 O2 C11 C12 -175.00(10) yes
C1 C2 C3 C4 175.6(2) yes
C2 C3 C4 O1 63.3(2) yes
O1 C5 C6 C7 -179.00(10) no
C10 C5 C6 C7 0.0(6) no
O1 C5 C10 C9 179.30(10) no
C6 C5 C10 C9 0.3(2) no
C5 C6 C7 C8 -0.2(2) no
C6 C7 C8 O2 175.50(10) no
C6 C7 C8 C9 0.1(2) no
O2 C8 C9 C10 -175.00(10) no
C7 C8 C9 C10 0.2(2) no
C8 C9 C10 C5 -0.4(2) no
O2 C11 C12 C13 2.6(2) no
O2 C11 C12 C14 -178.10(10) yes
O3 C11 C12 C13 -176.3(2) yes
O3 C11 C12 C14 3.1(3) no