Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide revisited
Podsiadło, Marcin; Dziubek, Kamil F.; Katrusiak, Andrzej; Acta Crystallographica, Section B: Structural Science 63 (2007) 118–123; doi:10.1107/S0108768106045344

data_2102682
_publ_section_title
;
 Pitfalls of data mining: triclinic polymorph of 2,2-aziridinedicarboxamide
 revisited
;
_journal_coden_ASTM              ASBSDK
_journal_coeditor_code           AV5079
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              118
_journal_page_last               123
_journal_paper_doi               10.1107/S0108768106045344
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C4 H7 N3 O2'
_chemical_formula_sum            'C4 H7 N3 O2'
_chemical_formula_weight         129.13
_chemical_name_common            2,2-aziridinedicarboxamide
_chemical_name_systematic        2,2-aziridinedicarboxamide
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(10)
_cell_angle_beta                 74.30(10)
_cell_angle_gamma                83.10(10)
_cell_formula_units_Z            16
_cell_length_a                   15.829(2)
_cell_length_b                   12.381(2)
_cell_length_c                   12.391(2)
_cell_measurement_reflns_used    5683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      4
_cell_volume                     2319.5(6)
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.432
_diffrn_measured_fraction_theta_max 0.432
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5683
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         22.21
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+35.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                2534
_reflns_number_total             5683
_reflns_threshold_expression     >2.5sigma(I)
_cod_data_source_file            av5079.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 
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_cod_database_code               2102682