Structure and Bonding in β-HMX-Characterization of a Trans-Annular N...N Interaction
Elizabeth A. Zhurova; Vladimir V. Zhurov; A. Alan Pinkerton; Journal of the American Chemical Society 129 (2007) 13887–13893; doi:10.1021/ja073801b

data_4110146
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_contact_author_email       apinker@utnet.utoledo.edu
_publ_contact_author_fax         1-419-530-4033
_publ_contact_author_phone       1-419-530-4580
_publ_section_title
;
 Structure and Bonding in \b-HMX-Characterization of a Trans-Annular N...N
 Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13887
_journal_page_last               13893
_journal_paper_doi               10.1021/ja073801b
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C4 H8 N8 O8'
_chemical_formula_weight         296.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Koritsanszky et al, (2003)'
_cell_angle_alpha                90.000
_cell_angle_beta                 102.058(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.5209(2)
_cell_length_b                   10.7610(2)
_cell_length_c                   7.3062(2)
_cell_measurement_reflns_used    32880
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      70.63
_cell_measurement_theta_min      0
_cell_volume                     501.37(2)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_measurement_device       'Rigaku R-axis Rapid'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            135020
_diffrn_reflns_theta_max         70.63
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       'prism '
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.12
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3132
_refine_ls_R_factor_gt           0.0111
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[s^2^(Fsqd)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0093
_reflns_number_gt                4041
_reflns_number_total             7631
_reflns_threshold_expression
'I>3\s, non-overlapped & non-partial reflections'
_cod_data_source_file            ja073801bsi20070813_065038.cif
_cod_data_source_block           HMX
_cod_original_cell_volume        501.37
_cod_original_formula_sum        'C4 H8 N8 O8 '
_cod_database_code               4110146