Tetraethyl (1<i>Z</i>,3<i>Z</i>)-Buta-1,3-diene-1,2,3,4-tetracarboxylate
Tani, K.; Yamagata, T.; Kataoka, Y.; Acta Crystallographica Section C 52 (1996) 3138–3140; doi:10.1107/S0108270196009195

data_2005835
_publ_contact_author
;
                                   Professor Kazuhide Tani
                                   Department of Chemistry
                                   Faculty of Engineering Science
                                   Osaka University
                                   Toyonaka
                                   Osaka 560
                                   Japan
;
_publ_section_title
;
 Tetraethyl
 (1<i>Z</i>,3<i>Z</i>)-Buta-1,3-diene-1,2,3,4-tetracarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3138
_journal_page_last               3140
_journal_paper_doi               10.1107/S0108270196009195
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H22 O8'
_chemical_formula_sum            'C16 H22 O8'
_chemical_formula_weight         342.346
_chemical_melting_point          341.8(18)
_chemical_name_systematic
;
Diethyl 3,4-di(ethoxycarbonyl)-(2Z,4Z)-hexa-2,4-diene-1,6-dioate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           ' Int. Tables  Vol IV Table 2.2B  '
_cell_angle_alpha                95.432(8)
_cell_angle_beta                 111.021(7)
_cell_angle_gamma                99.112(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7523(7)
_cell_length_b                   9.3535(7)
_cell_length_c                   6.8139(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      22.9
_cell_volume                     449.19(7)
_computing_cell_refinement       'Rigaku software'
_computing_data_collection       'Rigaku software'
_computing_data_reduction        'Rigaku software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'ANYBLK (Imoto, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Rigaku_AFC5R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         Rigaku_rotating_anode
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1479
_diffrn_reflns_theta_max         60.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  143
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             182.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.990
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0668
_refine_ls_shift/esd_max         0.0
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0558
_reflns_number_observed          939
_reflns_number_total             1349
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            ta1105.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '340 - 343.5' was changed to
'341.8(18)' - the average value was taken and precision was
estimated.

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo)' 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^(Fo)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      '  P -1'
_cod_database_code               2005835