Pentaerythritol trinitrate succinate: a hapten for pentaerythritol tetranitrate
Deschamps, Jeffrey R.; Charles, Paul T.; Kusterbeck, Anne W.; Acta Crystallographica Section E 62 (2006) o2446–o2448; doi:10.1107/S1600536806018411

data_2209166
_publ_section_title
;
 Pentaerythritol trinitrate succinate: a hapten for pentaerythritol
 tetranitrate
;
_journal_coeditor_code           FL2029
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2446
_journal_page_last               o2448
_journal_paper_doi               10.1107/S1600536806018411
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H15 N3 O13'
_chemical_formula_moiety         'C10 H15 N3 O13'
_chemical_formula_sum            'C10 H15 N3 O13'
_chemical_formula_weight         385.25
_chemical_name_systematic
;
Pentaerythritol trinitrate succinate
;
_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_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                 92.6370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3592(9)
_cell_length_b                   11.9156(10)
_cell_length_c                   13.4905(11)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    306(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.61
_cell_volume                     1663.5(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction
'SAINT (Bruker, 2005) and XPREP (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      306(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7689
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  variable
_diffrn_standards_number         2573
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0658P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2963
_reflns_number_total             4028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209166
_cod_database_fobs_code          2209166