2,6-Diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
Gilardi, Richard D.; Butcher, Ray J.; Acta Crystallographica Section E 57 (2001) o757–o759; doi:10.1107/S1600536801011722

data_2200551
_publ_section_title
;
 2,6-Diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o757
_journal_page_last               o759
_journal_paper_doi               10.1107/S1600536801011722
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C4 H4 N6 O4, C2 H6 O S'
_chemical_formula_moiety         'C4 H4 N6 O4, C2 H6 O S'
_chemical_formula_sum            'C6 H10 N6 O5 S'
_chemical_formula_weight         278.26
_chemical_name_common
;
2,6-diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
;
_chemical_name_systematic
;
2,6-diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.253(2)
_cell_angle_beta                 94.113(2)
_cell_angle_gamma                92.482(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7817(5)
_cell_length_b                   8.1353(8)
_cell_length_c                   12.0270(11)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.2775
_cell_measurement_theta_min      2.5405
_cell_volume                     556.04(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1994)'
_computing_data_reduction        'SHELXTL (Bruker, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full .956
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0309
_diffrn_reflns_av_sigmaI/netI    .0249
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4175
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        .03
_exptl_absorpt_coefficient_mu    .319
_exptl_absorpt_correction_T_max  .9692
_exptl_absorpt_correction_T_min  .9189
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Wuensch & Prewitt, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          .65
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .07
_refine_diff_density_max         .437
_refine_diff_density_min         -.252
_refine_ls_extinction_coef       .005(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          .0376
_refine_ls_R_factor_gt           .0350
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3143P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0909
_reflns_number_gt                2505
_reflns_number_total             2638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6030.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200551
_cod_database_fobs_code          2200551