Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the Enantiotropic First-Order Phase Transformations of <i>N</i>-Anilinophthalimide and <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide
Botoshansky, M.; Ellern, A.; Gasper, N.; Henck, J.-O.; Herbstein, F. H.; Acta Crystallographica Section B 54 (1998) 277–290; doi:10.1107/S0108768197012135

data_2105539
_publ_section_title
;
 Structural, Thermodynamic and Kinetic (Hysteresis) Aspects of the
 Enantiotropic First-Order Phase Transformations of
 <i>N</i>-Anilinophthalimide and
 <i>N</i>-(<i>N</i>'-Methylanilino)phthalimide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              277
_journal_page_last               290
_journal_paper_doi               10.1107/S0108768197012135
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H10 N2 O2'
_chemical_formula_weight         238.24
_chemical_name_common            'N-anilinophthalimide (orthorhombic)'
_chemical_name_systematic
;
1H-Isoindole-1,3-(2H)-dione, 2-aminophenyl (please check)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.655(6)
_cell_length_b                   10.677(3)
_cell_length_c                   5.503(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.6
_cell_measurement_theta_min      2.4
_cell_volume                     1154.8(6)
_computing_cell_refinement       'Philips PW 1100/20 (Philips, 1973)'
_computing_data_collection       'Philips PW 1100/20 (Philips, 1973)'
_computing_data_reduction        'Philips PW 1100/20 (Philips, 1973)'
_computing_molecular_graphics    'ORTEP II (Johnson, 1976);TEXSAN 1.6 MSC'
_computing_publication_material  'MS Word 6.0.1 for Macintosh'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW 1100 four circle diffractometer'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1224
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      1.377
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          1.13
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .07
_refine_diff_density_max         .17
_refine_diff_density_min         -.15
_refine_ls_extinction_coef       .023(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.203
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.203
_refine_ls_R_factor_all          .0840
_refine_ls_R_factor_obs          .0555
_refine_ls_shift/esd_max         .030
_refine_ls_shift/esd_mean        .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.2144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1200
_refine_ls_wR_factor_obs         .1051
_reflns_number_observed          835
_reflns_number_total             1224
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk0046.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.2144P] 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^)+(0.0269P)^2^+0.2144P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2105539