#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000348.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_4000348
_publ_section_title
;
E,E-2,5-Bis[2-hydroxyethoxy]-1,4-
bis[2-(3,4,5-trimethoxyphenyl)ethoxy]benzene
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034708z
_journal_year                    2004
_chemical_formula_sum            'C34 H44 O11 S'
_chemical_formula_weight         660.75
_chemical_melting_point          246.0(10)
_chemical_name_common
;
E,E-2,5-Bis[2-hydroxyethoxy]-1,4-
bis[2-(3,4,5-trimethoxyphenyl)ethoxy]benzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3582(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3009(2)
_cell_length_b                   24.0823(10)
_cell_length_c                   13.0444(6)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      4.08
_cell_volume                     1665.19(12)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       ?
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2995
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         4.14
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0498
_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)+(0.0000P)²+1.7319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                1697
_reflns_number_total             1967
_reflns_threshold_expression     >2sigma(I)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '245-247' was changed to '246.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8261(4) 0.31660(9) 0.22414(16) 0.0410(6) Uani 1 1 d . . .
O2 O 0.4780(4) 0.31350(9) 0.07123(16) 0.0355(6) Uani 1 1 d . . .
O3 O 0.1906(4) 0.22536(9) 0.04052(15) 0.0355(6) Uani 1 1 d . . .
O4 O 0.8087(4) 0.01382(9) 0.66949(15) 0.0359(6) Uani 1 1 d . . .
O5 O 1.0438(5) 0.06607(11) 0.84963(17) 0.0561(7) Uani 1 1 d . . .
H5 H 1.0313 0.0401 0.8899 0.084 Uiso 1 1 calc R . .
C1 C 0.7060(6) 0.22378(13) 0.2797(2) 0.0320(8) Uani 1 1 d . . .
H1 H 0.8239 0.2243 0.3327 0.038 Uiso 1 1 calc R . .
C2 C 0.6862(6) 0.26891(13) 0.2151(2) 0.0310(8) Uani 1 1 d . . .
C3 C 0.5111(5) 0.26847(12) 0.1345(2) 0.0282(7) Uani 1 1 d . . .
C4 C 0.3565(5) 0.22207(13) 0.1217(2) 0.0289(7) Uani 1 1 d . . .
C5 C 0.3738(5) 0.17709(13) 0.1871(2) 0.0287(7) Uani 1 1 d . . .
H5 H 0.2675 0.1467 0.1784 0.034 Uiso 1 1 calc R . .
C6 C 0.5526(5) 0.17757(13) 0.2667(2) 0.0303(8) Uani 1 1 d . . .
C7 C 0.5843(6) 0.13134(14) 0.3388(2) 0.0347(8) Uani 1 1 d . . .
H7 H 0.7093 0.1360 0.3884 0.042 Uiso 1 1 calc R . .
C8 C 0.4585(6) 0.08379(13) 0.3428(2) 0.0298(8) Uani 1 1 d . . .
H8 H 0.3435 0.0770 0.2901 0.036 Uiso 1 1 calc R . .
C9 C 0.4833(5) 0.04100(12) 0.4220(2) 0.0266(7) Uani 1 1 d . . .
C10 C 0.6406(5) 0.04777(13) 0.5083(2) 0.0299(8) Uani 1 1 d . . .
H10 H 0.7358 0.0800 0.5146 0.036 Uiso 1 1 calc R . .
C11 C 0.6576(5) 0.00810(13) 0.5838(2) 0.0288(8) Uani 1 1 d . . .
C12 C 1.0003(6) 0.05559(13) 0.6674(2) 0.0323(8) Uani 1 1 d . . .
H12A H 0.9243 0.0922 0.6691 0.039 Uiso 1 1 calc R . .
H12B H 1.0983 0.0524 0.6051 0.039 Uiso 1 1 calc R . .
C13 C 1.1655(6) 0.04752(15) 0.7586(2) 0.0401(9) Uani 1 1 d . . .
H13A H 1.2075 0.0085 0.7653 0.048 Uiso 1 1 calc R . .
H13B H 1.3213 0.0680 0.7494 0.048 Uiso 1 1 calc R . .
C14 C 1.0172(6) 0.31769(15) 0.3019(2) 0.0420(9) Uani 1 1 d . . .
H14A H 1.1017 0.3529 0.3007 0.063 Uiso 1 1 calc R . .
H14B H 1.1369 0.2886 0.2894 0.063 Uiso 1 1 calc R . .
H14C H 0.9413 0.3123 0.3677 0.063 Uiso 1 1 calc R . .
C15 C 0.6852(6) 0.32392(15) 0.0034(3) 0.0430(9) Uani 1 1 d . . .
H15A H 0.6479 0.3557 -0.0383 0.065 Uiso 1 1 calc R . .
H15B H 0.7108 0.2921 -0.0398 0.065 Uiso 1 1 calc R . .
H15C H 0.8353 0.3308 0.0429 0.065 Uiso 1 1 calc R . .
C16 C 0.0258(6) 0.17954(14) 0.0235(2) 0.0412(9) Uani 1 1 d . . .
H16A H -0.0796 0.1869 -0.0350 0.062 Uiso 1 1 calc R . .
H16B H -0.0776 0.1741 0.0828 0.062 Uiso 1 1 calc R . .
H16C H 0.1237 0.1467 0.0113 0.062 Uiso 1 1 calc R . .
S1 S 0.4726(4) -0.00274(12) 1.04717(15) 0.0550(6) Uani 0.50 1 d P . .
O1S O 0.2010(9) 0.0113(3) 1.0227(4) 0.0718(18) Uani 0.50 1 d P . .
C1S C 0.6346(15) 0.0593(4) 1.0472(7) 0.067(2) Uani 0.50 1 d P . .
H1S1 H 0.5838 0.0812 1.1050 0.100 Uiso 0.50 1 calc PR . .
H1S2 H 0.5978 0.0792 0.9850 0.100 Uiso 0.50 1 calc PR . .
H1S3 H 0.8125 0.0521 1.0514 0.100 Uiso 0.50 1 calc PR . .
C2S C 0.610(2) -0.0337(4) 0.9316(7) 0.066(3) Uani 0.50 1 d P . .
H2S1 H 0.5387 -0.0698 0.9204 0.100 Uiso 0.50 1 calc PR . .
H2S2 H 0.7896 -0.0370 0.9405 0.100 Uiso 0.50 1 calc PR . .
H2S3 H 0.5746 -0.0104 0.8735 0.100 Uiso 0.50 1 calc PR . .
