8-Chloro-3,6-dioxaoctyl (<i>E</i>,<i>E</i>)-2-chloro-3-(3,5-dichloro-2-hydroxyphenylazo)-2-butenoate
Ramm, Matthias; Baumann, Hendrik; Kirschke, Klaus; Acta Crystallographica Section C 50 (1994) 2072–2074; doi:10.1107/S0108270194000879

data_2010338
_publ_section_title
;
 8-Chloro-3,6-dioxaoctyl
 (<i>E</i>,<i>E</i>)-2-chloro-3-(3,5-dichloro-2-hydroxyphenylazo)-2-butenoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2072
_journal_page_last               2074
_journal_paper_doi               10.1107/S0108270194000879
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H18 Cl4 N2 O5'
_chemical_formula_sum            'C16 H18 Cl4 N2 O5'
_chemical_formula_weight         460.14
_chemical_melting_point          344.6(5)
_chemical_name_systematic
;
8-Chloro-3,6-dioxaoctyl-(E,E)-3-(3,5-dichloro-2-hydroxyphenylazo)-2-chloro-
2-but-enoat
;
_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_type_scat_source           IntTabIV
_audit_creation_method           'PLATON TABLE ACC option'
_cell_angle_alpha                90
_cell_angle_beta                 98.641(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1189(4)
_cell_length_b                   25.685(3)
_cell_length_c                   11.1476(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      36
_cell_volume                     2015.2(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'MolEN LSFM (Fair, 1990)'
_computing_structure_solution
; MULTAN11/82 (Main, Fiske, Hull, Lessinger, Germain,
Declercq & Woolfson, 1982)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.07
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4068
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.731
_exptl_absorpt_correction_T_max  1.498
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details
;
 ?
;
_refine_ls_extinction_coef       1.0166E-6
_refine_ls_extinction_method     'B-C Type 1, isotropic'
_refine_ls_goodness_of_fit_obs   2.459
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         2758
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          2758
_reflns_number_total             3986
_reflns_observed_criterion       refl_observed_if_F_>_3.0_sigma(F)
_cod_data_source_file            se1046.cif
_cod_data_source_block           baum
_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 '71 -72_C' was changed to '344.6(5)'
- 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 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '71 -72_C' was changed to '344.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010338