E,E-2,5-Bis[2-hydroxyethoxy]-1,4- bis[2-(3,4,5-trimethoxyphenyl)ethoxy]benzene
; Chemistry of Materials  (2004) –; doi:10.1021/cm034708z

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/[\s^2^(Fo^2^)+(0.0000P)^2^+1.7319P] where P=(Fo^2^+2Fc^2^)/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