#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/47/2014762.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_2014762
loop_
_publ_author_name
'Vande Velde, Christophe M. L.'
'Geise, Herman J.'
'Blockhuys, Frank'
_publ_section_title
(E,E)-2,5-Dimethoxy-1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o21
_journal_page_last               o24
_journal_paper_doi               10.1107/S0108270104028744
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H34 O8'
_chemical_formula_moiety         'C30 H34 O8'
_chemical_formula_sum            'C30 H34 O8'
_chemical_formula_weight         522.57
_chemical_name_common            345OMT
_chemical_name_systematic
;
(E,E)-2,5-Dimethoxy-1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.778(3)
_cell_length_b                   11.520(5)
_cell_length_c                   14.717(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.60
_cell_measurement_theta_min      7.05
_cell_volume                     1313.4(10)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and MERCURY (Version 1.2.1; Bruno, 2002)'
_computing_publication_material
'WinGX (Version 1.64; Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       'non-profiled ω/2θ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5016
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        2
_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    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0534
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                1149
_reflns_number_total             2308
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ta1476.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1313.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014762
_cod_database_fobs_code          2014762
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.6081(3) 0.5330(2) 0.4575(2) 0.0493(7) Uani d . 1 . . C
C2 0.4435(3) 0.4904(2) 0.3959(2) 0.0513(7) Uani d . 1 . . C
C31 0.9746(3) 0.6622(2) 0.4116(2) 0.0491(7) Uani d . 1 . . C
C32 1.1119(3) 0.7329(3) 0.4719(2) 0.0532(7) Uani d . 1 . . C
C33 1.2034(3) 0.7896(2) 0.4303(2) 0.0494(7) Uani d . 1 . . C
C34 1.1569(3) 0.7746(2) 0.3267(2) 0.0480(7) Uani d . 1 . . C
C35 1.0245(3) 0.6997(2) 0.2669(2) 0.0501(7) Uani d . 1 . . C
C36 0.9325(3) 0.6421(2) 0.3085(2) 0.0508(7) Uani d . 1 . . C
C39 0.8432(4) 0.6281(4) 0.0975(2) 0.0888(12) Uani d . 1 . . C
C40 1.3994(4) 0.7987(3) 0.3023(3) 0.0817(11) Uani d . 1 . . C
C41 1.3997(4) 0.8758(4) 0.5892(2) 0.0932(13) Uani d . 1 . . C
C6 0.6621(3) 0.5423(2) 0.5621(2) 0.0537(8) Uani d . 1 . . C
C7 0.7165(3) 0.5706(2) 0.4104(2) 0.0569(8) Uani d . 1 . . C
C8 0.8710(4) 0.6146(3) 0.4581(2) 0.0574(8) Uani d . 1 . . C
C9 0.2354(4) 0.4276(3) 0.2282(2) 0.0825(11) Uani d . 1 . . C
O2 0.3919(2) 0.48319(19) 0.29166(15) 0.0694(6) Uani d . 1 . . O
O33 1.3367(2) 0.86466(19) 0.48269(15) 0.0683(6) Uani d . 1 . . O
O34 1.2347(2) 0.83976(17) 0.28148(15) 0.0640(6) Uani d . 1 . . O
O35 0.9928(3) 0.6887(2) 0.16696(15) 0.0711(6) Uani d . 1 . . O
H32 1.1433 0.7427 0.5412 0.064 Uiso calc R 1 . . H
H36 0.8443 0.5909 0.2685 0.061 Uiso calc R 1 . . H
H39A 0.8483 0.5479 0.1218 0.133 Uiso calc R 1 . . H
H39B 0.8369 0.627 0.0289 0.133 Uiso calc R 1 . . H
H39C 0.740 0.6670 0.0933 0.133 Uiso calc R 1 . . H
H40A 1.4805 0.8090 0.3761 0.123 Uiso calc R 1 . . H
H40B 1.4411 0.8428 0.2608 0.123 Uiso calc R 1 . . H
H40C 1.3917 0.7155 0.2844 0.123 Uiso calc R 1 . . H
H41A 1.302 0.904 0.6038 0.140 Uiso calc R 1 . . H
H41B 1.499 0.9354 0.6180 0.140 Uiso calc R 1 . . H
H41C 1.444 0.7965 0.6241 0.140 Uiso calc R 1 . . H
H6 0.7717 0.5711 0.6052 0.064 Uiso calc R 1 . . H
H7 0.6693 0.5619 0.3394 0.068 Uiso calc R 1 . . H
H8 0.9220 0.6162 0.5296 0.069 Uiso calc R 1 . . H
H9A 0.2398 0.3455 0.2521 0.124 Uiso calc R 1 . . H
H9B 0.2159 0.4276 0.1553 0.124 Uiso calc R 1 . . H
H9C 0.1384 0.4698 0.2318 0.124 Uiso calc R 1 . . H
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 -2 -4
0 1 -6
-2 1 -5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C35 O35 C39 . . 118.3(2) ?
C34 O34 C40 . . 113.7(2) ?
C31 C32 C33 . . 120.6(3) ?
C31 C32 H32 . . 119.7 no
C33 C32 H32 . . 119.7 no
C33 O33 C41 . . 118.2(2) ?
C2 O2 C9 . . 118.3(2) ?
C35 C36 C31 . . 119.0(3) ?
C35 C36 H36 . . 120.5 no
C31 C36 H36 . . 120.5 no
C2 C1 C6 . . 117.5(2) ?
C2 C1 C7 . . 119.9(2) ?
C6 C1 C7 . . 122.6(3) ?
O2 C2 C1 . . 116.4(2) ?
O2 C2 C6 . 3_666 122.6(3) ?
C1 C2 C6 . 3_666 121.0(3) ?
O35 C35 C34 . . 115.3(2) ?
O35 C35 C36 . . 124.2(3) ?
C34 C35 C36 . . 120.5(2) ?
O34 C40 H40A . . 109.5 no
O34 C40 H40B . . 109.5 no
H40A C40 H40B . . 109.5 no
O34 C40 H40C . . 109.5 no
H40A C40 H40C . . 109.5 no
H40B C40 H40C . . 109.5 no
O34 C34 C35 . . 119.5(2) ?
O34 C34 C33 . . 120.3(3) ?
C35 C34 C33 . . 120.1(2) ?
C8 C7 C1 . . 126.7(3) ?
C8 C7 H7 . . 116.7 no
C1 C7 H7 . . 116.7 no
C7 C8 C31 . . 127.4(3) ?
C7 C8 H8 . . 116.3 no
C31 C8 H8 . . 116.3 no
C1 C6 C2 . 3_666 121.6(3) ?
C1 C6 H6 . . 119.2 no
C2 C6 H6 3_666 . 119.2 no
O33 C33 C32 . . 124.8(2) ?
O33 C33 C34 . . 115.5(2) ?
C32 C33 C34 . . 119.6(3) ?
C32 C31 C36 . . 120.0(2) ?
C32 C31 C8 . . 117.7(3) ?
C36 C31 C8 . . 122.2(3) ?
O33 C41 H41A . . 109.5 no
O33 C41 H41B . . 109.5 no
H41A C41 H41B . . 109.5 no
O33 C41 H41C . . 109.5 no
H41A C41 H41C . . 109.5 no
H41B C41 H41C . . 109.5 no
O2 C9 H9A . . 109.5 no
O2 C9 H9B . . 109.5 no
H9A C9 H9B . . 109.5 no
O2 C9 H9C . . 109.5 no
H9A C9 H9C . . 109.5 no
H9B C9 H9C . . 109.5 no
O35 C39 H39A . . 109.5 no
O35 C39 H39B . . 109.5 no
H39A C39 H39B . . 109.5 no
O35 C39 H39C . . 109.5 no
H39A C39 H39C . . 109.5 no
H39B C39 H39C . . 109.5 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
O35 C35 . 1.368(3) ?
O35 C39 . 1.412(4) ?
O34 C34 . 1.378(3) ?
O34 C40 . 1.411(3) ?
C32 C31 . 1.378(4) ?
C32 C33 . 1.382(3) ?
C32 H32 . 0.9300 ?
O33 C33 . 1.365(3) ?
O33 C41 . 1.402(3) ?
O2 C2 . 1.382(3) ?
O2 C9 . 1.401(3) ?
C36 C35 . 1.390(3) ?
C36 C31 . 1.402(4) ?
C36 H36 . 0.9300 no
C1 C2 . 1.384(4) ?
C1 C6 . 1.386(4) ?
C1 C7 . 1.481(3) ?
C2 C6 3_666 1.386(3) ?
C35 C34 . 1.381(4) ?
C40 H40A . 0.9875 no
C40 H40B . 0.9875 no
C40 H40C . 0.9875 no
C34 C33 . 1.391(4) ?
C7 C8 . 1.302(4) ?
C7 H7 . 0.9300 no
C8 C31 . 1.477(3) ?
C8 H8 . 0.9300 no
C6 C2 3_666 1.386(3) ?
C6 H6 . 0.9300 no
C41 H41A . 1.0311 no
C41 H41B . 1.0311 no
C41 H41C . 1.0311 no
C9 H9A . 1.0032 no
C9 H9B . 1.0032 no
C9 H9C . 1.0032 no
C39 H39A . 0.9843 no
C39 H39B . 0.9843 no
C39 H39C . 0.9843 no
