Pyrazine-2,3-dicarboxamide
Vishweshwar, Peddy; Nangia, Ashwini; Lynch, Vincent M.; Acta Crystallographica Section C 56 (2000) 1512–1514; doi:10.1107/S0108270100013421

data_2011617
_publ_section_title
;
 Pyrazine-2,3-dicarboxamide
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1512
_journal_page_last               1514
_journal_paper_doi               10.1107/S0108270100013421
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H6 N4 O2'
_chemical_formula_sum            'C6 H6 N4 O2'
_chemical_formula_weight         166.15
_chemical_melting_point          541
_chemical_name_common
;
2,3-Pyrazinedicarboxamide
;
_chemical_name_systematic
;
Pyrazine-2,3-dicarboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.826(3)
_cell_angle_beta                 81.868(3)
_cell_angle_gamma                81.163(3)
_cell_formula_units_Z            2
_cell_length_a                   5.0250(3)
_cell_length_b                   7.0977(3)
_cell_length_c                   10.1196(5)
_cell_measurement_reflns_used    1868
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.14
_cell_volume                     335.25(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK in DENZO-SMN'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and PLUTON (Spek, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal focus for the X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2623
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        'less than 1'
_exptl_absorpt_coefficient_mu    .129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             172
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .50
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .035
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                1754
_reflns_number_total             1868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1424.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '541K' was changed to '541' - the
value should be numeric and without a unit designator.

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 '541K' was changed to '541' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_database_code               2011617