Ethyl 2-[(<i>E</i>)-5-Chloro-2-hydroxy-4-nitrophenylazo]-3-(<i>E</i>)-amino-2-butenoate
Rodrigues, B. L.; do Gambardella, M. T.; de Figueiredo, L. J.; Kascheres, C.; Acta Crystallographica Section C 52 (1996) 705–707; doi:10.1107/S0108270195013023

data_2004594
_publ_section_title
;Ethyl
 2-[(<i>E</i>)-5-Chloro-2-hydroxy-4-nitrophenylazo]-3-(<i>E</i>)-amino-2-butenoate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              705
_journal_page_last               707
_journal_paper_doi               10.1107/S0108270195013023
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H13 Cl N4 O5'
_chemical_formula_weight         328.71
_chemical_name_systematic
;
1-etoxi-1-(5-chlorine,4-nitrous,2-hidroxiphenil)azo,2-aminopropene
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 109.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.238(2)
_cell_length_b                   14.388(3)
_cell_length_c                   11.763(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      19
_cell_measurement_theta_min      11
_cell_volume                     1474.7(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'MS-DOS6.20 editor'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        -2.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment
'refined as ride atoms, except H11,H41,H42 refxyz'
_refine_ls_matrix_type           'full matrix'
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1062
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0563
_refine_ls_wR_factor_obs         0.0397
_reflns_number_observed          1062
_reflns_number_total             2089
_reflns_observed_criterion       refl_observed_if_F_>_6.0_sigma(F)
_cod_data_source_file            cr1204.cif
_cod_data_source_block           a
_cod_depositor_comments
;
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^(F) +
0.0001F^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) + 0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1474.8(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H13 Cl1 N4 O5'
_cod_database_code               2004594