Crystal structure of 3,3'-biisoxazole-5,5'-bis(methylene) dinitrate (BIDN)
Sausa, Rosario C.; Pesce-Rodriguez, Rose A.; Wingard, Leah A.; Guzmán, Pablo E.; Sabatini, Jesse J.; Acta Crystallographica Section E 73 (2017) 644–646; doi:10.1107/S205698901700487X

data_2242102
_publ_section_title
;
 Crystal structure of 3,3'-biisoxazole-5,5'-bis(methylene) dinitrate
 (BIDN)
;
_journal_coeditor_code           PK2599
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              644
_journal_page_last               646
_journal_paper_doi               10.1107/S205698901700487X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H6 N4 O8'
_chemical_formula_moiety         'C8 H6 N4 O8'
_chemical_formula_sum            'C8 H6 N4 O8'
_chemical_formula_weight         286.17
_chemical_name_common            BIDN
_chemical_name_systematic
;
3,3'-Biisoxazole-5,5'-bis(methylene) dinitrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.233(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1917(5)
_cell_length_b                   5.5299(5)
_cell_length_c                   17.4769(12)
_cell_measurement_reflns_used    1878
_cell_measurement_temperature    296.85(10)
_cell_measurement_theta_max      25.1720
_cell_measurement_theta_min      2.3540
_cell_volume                     590.65(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
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CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
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_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.85(10)
_diffrn_detector_area_resol_mean 8.0945
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4487
_diffrn_reflns_theta_full        25.343
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALE3 ABSPACK in CrysAlisPro; Rigaku OD, 2015; Bourhis <i>et al.</i>,
2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       irregular
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.077(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2016/4 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.1680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                903
_reflns_number_total             1079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2599sup1.cif
_cod_data_source_block           I
_cod_database_code               2242102