Energetic Study of the Disordered Solvent in the Crystal Structure of an Isoxazole Derivative
Pani, M.; Carnasciali, M. M.; Mugnoli, A.; Beltrame, P.; Cadoni, E.; Gelli, G.; Acta Crystallographica Section B 54 (1998) 872–876; doi:10.1107/S0108768198003577

data_2003032
_publ_section_title
;
 Energetic Study of the Disordered Solvent in the Crystal Structure of
 an Isoxazole Derivative
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1107/S0108768198003577
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H21 Cl2 N3 O3, 0.34(C4 H8 O2)'
_chemical_formula_sum            'C20.36 H23.72 Cl2 N3 O3.68'
_chemical_formula_weight         440.1
_chemical_name_systematic
;
(Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal
(ethoxycarbonyl)hydrazone - ethyl acetate solvate
;
_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                90.00
_cell_angle_beta                 103.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.230(5)
_cell_length_b                   35.820(10)
_cell_length_c                   8.042(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.3
_cell_volume                     2309.0(17)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' X-ray '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4029
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      1.29
_exptl_crystal_density_method    'Floating crystals method'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             921.3
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/esd_max         -0.04
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1196P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.228
_reflns_number_gt                1762
_reflns_number_total             4029
_reflns_threshold_expression     ' Fo > 4 \s(Fo)'
_cod_data_source_file            na0086.cif
_cod_data_source_block           5eg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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 'w =
1/[\s^2^(Fo^2^)+(0.1196P)^2^], where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.1196P)^2^],
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2309(2)
_cod_original_sg_symbol_H-M      ' P 21/c '
_cod_database_code               2003032
_cod_database_fobs_code          2003032