#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004230.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_2004230
loop_
_publ_author_name
'Stomberg, R.'
'Li, S.'
'Lundquist, K.'
_publ_section_title
;
 (Z)-2,3-Bis(3,4-dimethoxyphenyl)propenoic Acid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2698
_journal_page_last               2700
_journal_paper_doi               10.1107/S0108270195009140
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C19 H20 O6'
_chemical_formula_weight         344.36
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.884(3)
_cell_length_b                   26.179(2)
_cell_length_c                   7.286(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      11.3
_cell_volume                     1694.5(7)
_computing_cell_refinement       TEXSAN
_computing_data_collection
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2945
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        -0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    'noref, except for H(O6)'
_refine_ls_number_parameters     229
_refine_ls_number_reflns         887
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.05(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          1701
_reflns_number_total             1777
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1190.cif
_cod_data_source_block           cr1190a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.05(F~o~)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.05(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1694.6(8)
_cod_database_code               2004230
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2+x,-y,z
1/2-x,y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
C(1) 0.3675(6) 0.3176(2) 0.2183 2.9(2)
C(2) 0.2178(5) 0.3337(2) 0.230(1) 3.0(2)
C(3) 0.1821(5) 0.3823(2) 0.289(1) 3.0(2)
C(4) 0.2949(6) 0.4169(2) 0.335(1) 3.2(3)
C(5) 0.4446(6) 0.4016(2) 0.319(1) 3.4(3)
C(6) 0.4784(5) 0.3524(2) 0.262(1) 3.5(3)
C(7) 0.3989(6) 0.2654(2) 0.154(1) 3.3(3)
C(8) 0.5126(6) 0.2346(2) 0.200(1) 2.8(2)
C(9) -0.0803(6) 0.3662(2) 0.280(1) 5.2(3)
C(10) 0.3603(7) 0.4991(2) 0.452(1) 5.2(3)
C(11) 0.5390(6) 0.1835(2) 0.117(1) 3.0(2)
C(12) 0.4870(6) 0.1710(2) -0.056(1) 2.8(2)
C(13) 0.5004(6) 0.1225(2) -0.127(1) 3.0(3)
C(14) 0.5741(6) 0.0845(2) -0.024(1) 3.3(3)
C(15) 0.6319(7) 0.0969(2) 0.146(1) 3.9(3)
C(16) 0.6141(6) 0.1459(2) 0.215(1) 3.9(3)
C(17) 0.3515(7) 0.1386(2) -0.392(1) 4.6(3)
C(18) 0.6597(8) -0.0016(2) -0.007(1) 5.9(4)
C(19) 0.6268(7) 0.2497(2) 0.342(1) 2.7(2)
O(1) 0.0380(4) 0.4013(1) 0.302(1) 4.2(2)
O(2) 0.2475(5) 0.4638(1) 0.392(1) 4.1(2)
O(3) 0.4521(4) 0.1068(1) -0.295(1) 4.5(2)
O(4) 0.5840(4) 0.0378(1) -0.107(1) 4.2(2)
O(5) 0.7566(5) 0.2596(1) 0.308(1) 3.5(2)
O(6) 0.5722(4) 0.2487(1) 0.511(1) 3.5(2)
H(021) 0.1394 0.3107 0.1978 3.6
H(051) 0.5233 0.4248 0.3473 4.0
H(061) 0.5808 0.3423 0.2538 4.1
H(071) 0.3290 0.2519 0.0676 4.0
H(091) -0.1732 0.3824 0.3082 6.3
H(092) -0.0822 0.3547 0.1561 6.3
H(093) -0.0655 0.3379 0.3593 6.3
H(101) 0.4199 0.4837 0.5446 6.3
H(102) 0.4227 0.5082 0.3507 6.3
H(103) 0.3132 0.5289 0.4989 6.3
H(121) 0.4403 0.1967 -0.1285 3.3
H(151) 0.6839 0.0719 0.2163 4.7
H(161) 0.6542 0.1539 0.3321 4.7
H(171 0.4038 0.1678 -0.4363 5.6
H(172) 0.3105 0.1203 -0.4932 5.6
H(173) 0.2725 0.1491 -0.3130 5.6
H(181) 0.6023 -0.0103 0.0987 7.0
H(182) 0.6708 -0.0309 -0.0827 7.0
H(183) 0.7562 0.0102 0.0301 7.0
H(251) 0.664(9) 0.256(3) 0.60(1) 10.5(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(1) C(7) C(8) 128.6(5) yes
C(2) C(3) O(1) 124.7(4) yes
C(5) C(4) O(2) 125.3(5) yes
C(12) C(13) O(3) 126.1(5) yes
C(15) C(14) O(4) 125.8(5) yes
C(8) C(19) O(5) 123.8(5) yes
C(8) C(19) O(6) 113.0(5) yes
O(5) C(19) O(6) 123.2(5) yes
C(3) O(1) C(9) 116.8(4) yes
C(4) O(2) C(10) 117.4(5) yes
C(13) O(3) C(17) 118.3(4) yes
C(14) O(4) C(18) 116.5(5) yes
C(2) C(1) C(6) 117.8(4) no
C(2) C(1) C(7) 118.6(4) no
C(6) C(1) C(7) 123.5(5) no
C(1) C(2) C(3) 121.0(4) no
C(2) C(3) C(4) 120.6(4) no
C(4) C(3) O(1) 114.7(4) no
C(3) C(4) C(5) 118.8(4) no
C(12) C(11) C(16) 117.6(5) no
C(11) C(12) C(13) 122.2(5) no
C(12) C(13) C(14) 119.3(5) no
C(14) C(13) O(3) 114.6(4) no
C(13) C(14) C(15) 119.2(5) no
C(13) C(14) O(4) 115.0(5) no
C(3) C(4) O(2) 115.4(5) no
C(4) C(5) C(6) 119.9(5) no
C(1) C(6) C(5) 121.9(4) no
C(7) C(8) C(11) 124.1(5) no
C(7) C(8) C(19) 121.6(5) no
C(11) C(8) C(19) 114.3(4) no
C(8) C(11) C(12) 122.2(5) no
C(8) C(11) C(16) 120.2(5) no
C(14) C(15) C(16) 119.9(5) no
C(11) C(16) C(15) 121.7(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.398(7) yes
C(1) C(6) 1.379(7) yes
C(1) C(7) 1.471(7) yes
C(2) C(3) 1.380(7) yes
C(3) C(4) 1.390(6) yes
C(3) O(1) 1.377(6) yes
C(4) C(5) 1.394(7) yes
C(4) O(2) 1.362(6) yes
C(5) C(6) 1.385(7) yes
C(7) C(8) 1.337(7) yes
C(8) C(11) 1.486(7) yes
C(8) C(19) 1.505(8) yes
C(9) O(1) 1.405(7) yes
C(10) O(2) 1.432(7) yes
C(11) C(12) 1.380(8) yes
C(11) C(16) 1.389(7) yes
C(12) C(13) 1.376(6) yes
C(13) C(14) 1.409(7) yes
C(13) O(3) 1.360(7) yes
C(14) C(15) 1.380(8) yes
C(14) O(4) 1.368(6) yes
C(15) C(16) 1.384(7) yes
C(17) O(3) 1.412(7) yes
C(18) O(4) 1.434(7) yes
C(19) O(5) 1.209(6) yes
C(19) O(6) 1.321(6) yes
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
C(1) C(7) C(8) C(11) -175.9(5) yes
C(1) C(7) C(8) C(19) 3.6(9) yes
C(7) C(8) C(19) O(5) -110.5(6) yes
