2,2'-Dimethyl-4,5'-dinitro-1<i>H</i>,3'<i>H</i>-1,4'-biimidazole monohydrate
Kubicki, Maciej; Acta Crystallographica Section C 61 (2005) o512–o514; doi:10.1107/S0108270105020913

data_2015025
_publ_section_title
;
 2,2'-Dimethyl-4,5'-dinitro-1<i>H</i>,3'<i>H</i>-1,4'-biimidazole
 monohydrate
;
_journal_coeditor_code           HJ1060
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o512
_journal_page_last               o514
_journal_paper_doi               10.1107/S0108270105020913
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C8 H8 N6 O4, H2 O'
_chemical_formula_moiety         'C8 H8 N6 O4, H2 O'
_chemical_formula_sum            'C8 H10 N6 O5'
_chemical_formula_weight         270.22
_chemical_name_systematic
;
2,2'-Dimethyl-4,5'-dinitro-1H,3'H-1,4'-biimidazole monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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
_cell_angle_beta                 113.084(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5951(8)
_cell_length_b                   13.4920(13)
_cell_length_c                   7.2032(9)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     589.63(13)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Kuma KM-4 CCD four-circle'
_diffrn_measurement_method       \w
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                1060
_reflns_number_total             1595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015025