The Precarious Equilibrium between Different Types of Weak Hydrogen Bonds in Methoxy-Substituted Distyrylbenzenes: The Hybrid Network inE,E-1,4-Bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,3,5,6-tetramethoxybenzene
Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank; Crystal Growth & Design 6 (2006) 241–; doi:10.1021/cg050317g

data_4504567
_publ_contact_author
;Frank Blockhuys
Structural Chemistry
University of Antwerp, U.A.
Universiteitsplein 1
B-2610 Antwerpen
Belgium
;
_publ_section_title
;
 The Precarious Equilibrium between Different Types of Weak Hydrogen Bonds
 in Methoxy-Substituted Distyrylbenzenes: The Hybrid Network
 inE,E-1,4-Bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,3,5,6-tetramethoxybenzene
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              241
_journal_paper_doi               10.1021/cg050317g
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C32 H38 O10'
_chemical_formula_sum            'C32 H38 O10'
_chemical_formula_weight         582.62
_chemical_melting_point          476.1(10)
_chemical_name_common            246-DMT
_chemical_name_systematic
;
 1,4-bis[2-(2,4,6-trimethoxyphenyl)ethenyl]-2,3,5,6-tetramethoxybenzene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   7.309(2)
_cell_length_b                   15.180(3)
_cell_length_c                   27.115(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.34
_cell_measurement_theta_min      6.53
_cell_volume                     3008.4(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1999), 
Mercury 1.2.1 (Bruno, 2002)
;
_computing_publication_material  'WinGX (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius Mach3'
_diffrn_measurement_method       \w/2\q
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5267
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0564P)^2^+0.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                1262
_reflns_number_total             2637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050317gsi20050704_084250.cif
_cod_data_source_block           dmtkt2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '202-204\%C' was changed to
'476.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3008.7(10)
_cod_original_sg_symbol_Hall     ' -P 2ac 2ab'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4504567